diff --git a/examples/rutana.cif b/examples/rutana.cif new file mode 100644 index 0000000..87ef1f6 --- /dev/null +++ b/examples/rutana.cif @@ -0,0 +1,377929 @@ +#\#CIF_2.0 + + +####### Begin wavelength information ####### +data_degaussa_raw_01_wavelength +_audit_dataset.id 3eb54f2e-5c48-4748-89f2-6d417efd205c +_diffrn_radiation.id big_tube +_diffrn_radiation.probe x-ray +loop_ +_diffrn_radiation_wavelength.id +_diffrn_radiation_wavelength.wt +_diffrn_radiation_wavelength.value +0 0.5691000 1.5405960 +1 0.0159000 1.5347530 +2 0.0762000 1.5410580 +3 0.2517000 1.5444100 +4 0.0871000 1.5447210 +_diffrn_source.current 40 +_diffrn_source.device tube +_diffrn_source.power 1600 +_diffrn_source.voltage 40 +_diffrn_source.target Cu +####### End wavelength information ####### + +####### Begin instrument information ####### +data_degaussa_raw_01_instrument +_audit_dataset.id 3eb54f2e-5c48-4748-89f2-6d417efd205c +_pd_instr.id INST +_pd_instr.radiation_id big_tube +_pd_instr.cons_illum_flag no +_pd_instr.divg_eq_mono_spec 0.6 +_pd_instr.detector_circle_radius 250 +_pd_instr.geometry Bragg-Brentano +_pd_instr.soller_ax_mono_spec 4 + +_pd_instr_detector.id A +_pd_instr_detector.instr_id INST +_pd_instr.divg_eq_spec_detc 6.84 +_pd_instr.soller_ax_spec_detc 4 +####### End instrument information ####### + +####### Begin preferred orientation information ####### +data_Rutile_10000_degaussa_raw_01_preferred_orientation +_audit_dataset.id 3eb54f2e-5c48-4748-89f2-6d417efd205c +_pd_phase.id Rutile_10000 +_pd_diffractogram.id degaussa_raw_01 +_pd_pref_orient.geom srefln +loop_ +_pd_pref_orient_March_Dollase.id +_pd_pref_orient_March_Dollase.hkl +_pd_pref_orient_March_Dollase.r +0 [ 1 1 0 ] 1.01(3) +####### End preferred orientation information ####### + +####### Begin powder crystal structure ####### +data_Anatase_10000 +_audit_dataset.id 3eb54f2e-5c48-4748-89f2-6d417efd205c + +_pd_phase.id Anatase_10000 +_pd_phase.name Anatase +_model.id Anatase_10000 +_structure.id ana_STR__01 +_space_group.id I_41/a_m_d_S +_model.structure_id ana_STR__01 +_structure.diffrn_id 30C +_structure.space_group_id I_41/a_m_d_S + +_cell.length_a 3.7874(8) +_cell.length_b 3.7874(8) +_cell.length_c 9.510(2) +_cell.angle_alpha 90 +_cell.angle_beta 90 +_cell.angle_gamma 90 +_cell.volume 136.42(6) +_cell.formula_units_Z 2 +_chemical_formula.weight 159.7316 +_chemical_formula.sum +;O2 Ti +; +_pd_phase.density_diffrn 3.8885(18) +_pd_phase.atten_coef_mu_calc 48.31(2) +_pd_phase.mass_atten_coef_mu_calc 124.239925 +_cell_measurement.theta_min 10 +_cell_measurement.theta_max 55.002982 +_space_group.crystal_system tetragonal +_space_group.name_H-M_alt +;I_41/a_m_d_S +; +loop_ + _space_group_symop.id + _space_group_symop.operation_xyz + 1 'x, y, z ' + 2 '-x, y, z ' + 3 '-x+1/2, -y+1/2, z+1/2 ' + 4 '-x+1/2, y, -z-1/4 ' + 5 '-y, -x, -z ' + 6 '-y, x+1/2, z+1/4 ' + 7 '-y+1/2, -x, z-1/4 ' + 8 '-y+1/2, x+1/2, -z+1/2 ' + 9 'y, -x, -z ' + 10 'y, x+1/2, z+1/4 ' + 11 'y+1/2, -x, z-1/4 ' + 12 'y+1/2, x+1/2, -z+1/2 ' + 13 'x, -y+1/2, -z+1/4 ' + 14 '-x, -y+1/2, -z+1/4 ' + 15 'x+1/2, -y+1/2, z+1/2 ' + 16 'x+1/2, y, -z-1/4 ' + 17 'x+1/2, y+1/2, z+1/2 ' + 18 '-x+1/2, y+1/2, z+1/2 ' + 19 '-x, -y, z ' + 20 '-x, y+1/2, -z+1/4 ' + 21 '-y+1/2, -x+1/2, -z+1/2 ' + 22 '-y+1/2, x, z-1/4 ' + 23 '-y, -x+1/2, z+1/4 ' + 24 '-y, x, -z ' + 25 'y+1/2, -x+1/2, -z+1/2 ' + 26 'y+1/2, x, z-1/4 ' + 27 'y, -x+1/2, z+1/4 ' + 28 'y, x, -z ' + 29 'x+1/2, -y, -z-1/4 ' + 30 '-x+1/2, -y, -z-1/4 ' + 31 'x, -y, z ' + 32 'x, y+1/2, -z+1/4 ' +loop_ + _atom_site.label + _atom_site.type_symbol + _atom_site.site_symmetry_multiplicity + _atom_site.fract_x + _atom_site.fract_y + _atom_site.fract_z + _atom_site.occupancy + _atom_site.B_iso_or_equiv + Ti1 Ti+4 4 0 0 0 1 0.77(6) + O1 O-2 8 0 0 0.2081 1 1.36(13) +loop_ + _geom_bond_atom_site_label_1 + _geom_bond_atom_site_label_2 + _geom_bond_distance + _geom_bond_site_symmetry_1 + _geom_bond_site_symmetry_2 + Ti1 O1 1.9352(4) 1_555 13_545 + Ti1 O1 1.9352(4) 1_555 7_555 + Ti1 O1 1.9352(4) 1_555 13_555 + Ti1 O1 1.9352(4) 1_555 7_455 + Ti1 O1 1.9791(4) 1_555 5_555 + Ti1 O1 1.9791(4) 1_555 1_555 + Ti1 Ti1 3.0396(5) 1_555 4_555 + Ti1 Ti1 3.0396(5) 1_555 6_545 + Ti1 Ti1 3.0396(5) 1_555 6_555 + Ti1 Ti1 3.0396(5) 1_555 4_455 + O1 Ti1 1.9352(4) 1_555 6_545 + O1 Ti1 1.9352(4) 1_555 6_555 + O1 Ti1 1.9791(4) 1_555 1_555 + O1 O1 2.4667(4) 1_555 13_555 + O1 O1 2.4667(4) 1_555 13_545 + O1 O1 2.7942(5) 1_555 8_455 + O1 O1 2.7942(5) 1_555 8_545 + O1 O1 2.7942(5) 1_555 8_445 + O1 O1 2.7942(5) 1_555 8_555 + O1 O1 3.0396(5) 1_555 6_545 + O1 O1 3.0396(5) 1_555 7_555 + O1 O1 3.0396(5) 1_555 6_555 + O1 O1 3.0396(5) 1_555 7_455 + loop_ + _geom_angle_atom_site_label_1 + _geom_angle_atom_site_label_2 + _geom_angle_atom_site_label_3 + _geom_angle + _geom_angle_site_symmetry_1 + _geom_angle_site_symmetry_2 + _geom_angle_site_symmetry_3 + O1 Ti1 O1 92.4302(14) 7_555 1_555 13_545 + O1 Ti1 O1 92.4302(14) 13_555 1_555 7_555 + O1 Ti1 O1 156.234(7) 13_555 1_555 13_545 + O1 Ti1 O1 92.4302(14) 7_455 1_555 13_555 + O1 Ti1 O1 156.234(7) 7_455 1_555 7_555 + O1 Ti1 O1 92.4302(14) 7_455 1_555 13_545 + O1 Ti1 O1 78.117(3) 5_555 1_555 7_455 + O1 Ti1 O1 101.883(3) 5_555 1_555 13_555 + O1 Ti1 O1 78.117(3) 5_555 1_555 7_555 + O1 Ti1 O1 101.883(3) 5_555 1_555 13_545 + O1 Ti1 O1 180.000 1_555 1_555 5_555 + O1 Ti1 O1 101.883(3) 1_555 1_555 7_455 + O1 Ti1 O1 78.117(3) 1_555 1_555 13_555 + O1 Ti1 O1 101.883(3) 1_555 1_555 7_555 + O1 Ti1 O1 78.117(3) 1_555 1_555 13_545 + Ti1 Ti1 O1 141.463(8) 4_555 1_555 1_555 + Ti1 Ti1 O1 38.537(8) 4_555 1_555 5_555 + Ti1 Ti1 O1 116.653(12) 4_555 1_555 7_455 + Ti1 Ti1 O1 99.269(4) 4_555 1_555 13_555 + Ti1 Ti1 O1 39.580(5) 4_555 1_555 7_555 + Ti1 Ti1 O1 99.269(4) 4_555 1_555 13_545 + Ti1 Ti1 Ti1 127.724(10) 6_545 1_555 4_555 + Ti1 Ti1 O1 38.537(8) 6_545 1_555 1_555 + Ti1 Ti1 O1 141.463(8) 6_545 1_555 5_555 + Ti1 Ti1 O1 99.269(4) 6_545 1_555 7_455 + Ti1 Ti1 O1 116.653(12) 6_545 1_555 13_555 + Ti1 Ti1 O1 99.269(4) 6_545 1_555 7_555 + Ti1 Ti1 O1 39.580(5) 6_545 1_555 13_545 + Ti1 Ti1 Ti1 77.073(17) 6_555 1_555 6_545 + Ti1 Ti1 Ti1 127.724(10) 6_555 1_555 4_555 + Ti1 Ti1 O1 38.537(8) 6_555 1_555 1_555 + Ti1 Ti1 O1 141.463(8) 6_555 1_555 5_555 + Ti1 Ti1 O1 99.269(4) 6_555 1_555 7_455 + Ti1 Ti1 O1 39.580(5) 6_555 1_555 13_555 + Ti1 Ti1 O1 99.269(4) 6_555 1_555 7_555 + Ti1 Ti1 O1 116.653(12) 6_555 1_555 13_545 + Ti1 Ti1 Ti1 127.724(10) 4_455 1_555 6_555 + Ti1 Ti1 Ti1 127.724(10) 4_455 1_555 6_545 + Ti1 Ti1 Ti1 77.073(17) 4_455 1_555 4_555 + Ti1 Ti1 O1 141.463(8) 4_455 1_555 1_555 + Ti1 Ti1 O1 38.537(8) 4_455 1_555 5_555 + Ti1 Ti1 O1 39.580(5) 4_455 1_555 7_455 + Ti1 Ti1 O1 99.269(4) 4_455 1_555 13_555 + Ti1 Ti1 O1 116.653(12) 4_455 1_555 7_555 + Ti1 Ti1 O1 99.269(4) 4_455 1_555 13_545 + Ti1 O1 Ti1 156.234(7) 6_555 1_555 6_545 + Ti1 O1 Ti1 101.883(3) 1_555 1_555 6_555 + Ti1 O1 Ti1 101.883(3) 1_555 1_555 6_545 + O1 O1 Ti1 50.149(8) 13_555 1_555 1_555 + O1 O1 Ti1 51.734(12) 13_555 1_555 6_555 + O1 O1 Ti1 152.032(5) 13_555 1_555 6_545 + O1 O1 O1 100.298(17) 13_545 1_555 13_555 + O1 O1 Ti1 50.149(8) 13_545 1_555 1_555 + O1 O1 Ti1 152.032(5) 13_545 1_555 6_555 + O1 O1 Ti1 51.734(12) 13_545 1_555 6_545 + O1 O1 O1 134.6744(5) 8_455 1_555 13_545 + O1 O1 O1 70.273(10) 8_455 1_555 13_555 + O1 O1 Ti1 106.572(5) 8_455 1_555 1_555 + O1 O1 Ti1 43.7849(7) 8_455 1_555 6_555 + O1 O1 Ti1 127.191(4) 8_455 1_555 6_545 + O1 O1 O1 146.855(9) 8_545 1_555 8_455 + O1 O1 O1 70.273(10) 8_545 1_555 13_545 + O1 O1 O1 134.6744(5) 8_545 1_555 13_555 + O1 O1 Ti1 106.572(5) 8_545 1_555 1_555 + O1 O1 Ti1 127.191(4) 8_545 1_555 6_555 + O1 O1 Ti1 43.7849(7) 8_545 1_555 6_545 + O1 O1 O1 85.334(3) 8_445 1_555 8_545 + O1 O1 O1 85.334(3) 8_445 1_555 8_455 + O1 O1 O1 70.273(10) 8_445 1_555 13_545 + O1 O1 O1 134.6744(5) 8_445 1_555 13_555 + O1 O1 Ti1 106.572(5) 8_445 1_555 1_555 + O1 O1 Ti1 127.191(4) 8_445 1_555 6_555 + O1 O1 Ti1 43.7849(7) 8_445 1_555 6_545 + O1 O1 O1 146.855(9) 8_555 1_555 8_445 + O1 O1 O1 85.334(3) 8_555 1_555 8_545 + O1 O1 O1 85.334(3) 8_555 1_555 8_455 + O1 O1 O1 134.6744(5) 8_555 1_555 13_545 + O1 O1 O1 70.273(10) 8_555 1_555 13_555 + O1 O1 Ti1 106.572(5) 8_555 1_555 1_555 + O1 O1 Ti1 43.7849(7) 8_555 1_555 6_555 + O1 O1 Ti1 127.191(4) 8_555 1_555 6_545 + O1 O1 O1 101.486(10) 6_545 1_555 8_555 + O1 O1 O1 49.80849(3) 6_545 1_555 8_445 + O1 O1 O1 49.80849(3) 6_545 1_555 8_545 + O1 O1 O1 101.486(10) 6_545 1_555 8_455 + O1 O1 O1 91.314(17) 6_545 1_555 13_545 + O1 O1 O1 168.38745(8) 6_545 1_555 13_555 + O1 O1 Ti1 141.463(8) 6_545 1_555 1_555 + O1 O1 Ti1 116.653(12) 6_545 1_555 6_555 + O1 O1 Ti1 39.580(5) 6_545 1_555 6_545 + O1 O1 O1 127.724(10) 7_555 1_555 6_545 + O1 O1 O1 78.514(10) 7_555 1_555 8_555 + O1 O1 O1 130.19151(3) 7_555 1_555 8_445 + O1 O1 O1 78.514(10) 7_555 1_555 8_545 + O1 O1 O1 130.19151(3) 7_555 1_555 8_455 + O1 O1 O1 59.918(10) 7_555 1_555 13_545 + O1 O1 O1 59.918(10) 7_555 1_555 13_555 + O1 O1 Ti1 38.537(8) 7_555 1_555 1_555 + O1 O1 Ti1 99.269(4) 7_555 1_555 6_555 + O1 O1 Ti1 99.269(4) 7_555 1_555 6_545 + O1 O1 O1 127.724(10) 6_555 1_555 7_555 + O1 O1 O1 77.073(17) 6_555 1_555 6_545 + O1 O1 O1 49.80849(3) 6_555 1_555 8_555 + O1 O1 O1 101.486(10) 6_555 1_555 8_445 + O1 O1 O1 101.486(10) 6_555 1_555 8_545 + O1 O1 O1 49.80849(3) 6_555 1_555 8_455 + O1 O1 O1 168.38745(8) 6_555 1_555 13_545 + O1 O1 O1 91.314(17) 6_555 1_555 13_555 + O1 O1 Ti1 141.463(8) 6_555 1_555 1_555 + O1 O1 Ti1 39.580(5) 6_555 1_555 6_555 + O1 O1 Ti1 116.653(12) 6_555 1_555 6_545 + O1 O1 O1 127.724(10) 7_455 1_555 6_555 + O1 O1 O1 77.073(17) 7_455 1_555 7_555 + O1 O1 O1 127.724(10) 7_455 1_555 6_545 + O1 O1 O1 130.19151(3) 7_455 1_555 8_555 + O1 O1 O1 78.514(10) 7_455 1_555 8_445 + O1 O1 O1 130.19151(3) 7_455 1_555 8_545 + O1 O1 O1 78.514(10) 7_455 1_555 8_455 + O1 O1 O1 59.918(10) 7_455 1_555 13_545 + O1 O1 O1 59.918(10) 7_455 1_555 13_555 + O1 O1 Ti1 38.537(8) 7_455 1_555 1_555 + O1 O1 Ti1 99.269(4) 7_455 1_555 6_555 + O1 O1 Ti1 99.269(4) 7_455 1_555 6_545 +####### End powder crystal structure ####### + + +####### Begin powder crystal structure ####### +data_Rutile_10000 +_audit_dataset.id 3eb54f2e-5c48-4748-89f2-6d417efd205c + +_pd_phase.id Rutile_10000 +_pd_phase.name Rutile +_model.id Rutile_10000 +_structure.id Rutile_10000 +_space_group.id Rutile_10000 +_model.structure_id Rutile_10000 +_structure.diffrn_id 30C +_structure.space_group_id Rutile_10000 + +_cell.length_a 4.5975(11) +_cell.length_b 4.5975(11) +_cell.length_c 2.9594(11) +_cell.angle_alpha 90 +_cell.angle_beta 90 +_cell.angle_gamma 90 +_cell.volume 62.55(4) +_cell.formula_units_Z 2 +_chemical_formula.weight 79.8658 +_chemical_formula.sum +;O2 Ti +; +_pd_phase.density_diffrn 4.240(3) +_pd_phase.atten_coef_mu_calc 52.68(3) +_pd_phase.mass_atten_coef_mu_calc 124.239925 +_cell_measurement.theta_min 10 +_cell_measurement.theta_max 55.002982 +_space_group.crystal_system tetragonal +_space_group.name_H-M_alt +;P_42/m_n_m +; +loop_ + _space_group_symop.id + _space_group_symop.operation_xyz + 1 'x, y, z ' + 2 '-x, -y, z ' + 3 '-x+1/2, y+1/2, -z+1/2 ' + 4 '-x+1/2, y+1/2, z+1/2 ' + 5 '-y, -x, -z ' + 6 '-y, -x, z ' + 7 '-y+1/2, x+1/2, -z+1/2 ' + 8 '-y+1/2, x+1/2, z+1/2 ' + 9 'y, x, -z ' + 10 'y, x, z ' + 11 'y+1/2, -x+1/2, -z+1/2 ' + 12 'y+1/2, -x+1/2, z+1/2 ' + 13 'x, y, -z ' + 14 '-x, -y, -z ' + 15 'x+1/2, -y+1/2, -z+1/2 ' + 16 'x+1/2, -y+1/2, z+1/2 ' +loop_ + _atom_site.label + _atom_site.type_symbol + _atom_site.site_symmetry_multiplicity + _atom_site.fract_x + _atom_site.fract_y + _atom_site.fract_z + _atom_site.occupancy + _atom_site.B_iso_or_equiv + Ti1 Ti+4 2 0 0 0 1 0.77(6) + O1 O-2 4 0.30499 0.30499 0 1 1.36(13) +loop_ + _geom_bond_atom_site_label_1 + _geom_bond_atom_site_label_2 + _geom_bond_distance + _geom_bond_site_symmetry_1 + _geom_bond_site_symmetry_2 + Ti1 O1 1.9486(5) 1_555 11_454 + Ti1 O1 1.9486(5) 1_555 11_455 + Ti1 O1 1.9486(5) 1_555 3_544 + Ti1 O1 1.9486(5) 1_555 3_545 + Ti1 O1 1.9830(5) 1_555 1_555 + Ti1 O1 1.9830(5) 1_555 2_555 + Ti1 Ti1 2.9594(11) 1_555 1_554 + Ti1 Ti1 2.9594(11) 1_555 1_556 + O1 Ti1 1.9486(5) 1_555 3_554 + O1 Ti1 1.9486(5) 1_555 3_555 + O1 Ti1 1.9830(5) 1_555 1_555 + O1 O1 2.5359(6) 1_555 2_665 + O1 O1 2.7802(6) 1_555 3_554 + O1 O1 2.7802(6) 1_555 11_554 + O1 O1 2.7802(6) 1_555 3_545 + O1 O1 2.7802(6) 1_555 11_455 + O1 O1 2.7802(6) 1_555 3_555 + O1 O1 2.7802(6) 1_555 11_555 + O1 O1 2.7802(6) 1_555 3_544 + O1 O1 2.7802(6) 1_555 11_454 + O1 O1 2.9594(11) 1_555 1_556 + O1 O1 2.9594(11) 1_555 1_554 + loop_ + _geom_angle_atom_site_label_1 + _geom_angle_atom_site_label_2 + _geom_angle_atom_site_label_3 + _geom_angle + _geom_angle_site_symmetry_1 + _geom_angle_site_symmetry_2 + _geom_angle_site_symmetry_3 + O1 Ti1 O1 98.81(3) 11_455 1_555 11_454 + O1 Ti1 O1 180.000 3_544 1_555 11_455 + O1 Ti1 O1 81.19(3) 3_544 1_555 11_454 + O1 Ti1 O1 98.81(3) 3_545 1_555 3_544 + O1 Ti1 O1 81.19(3) 3_545 1_555 11_455 + O1 Ti1 O1 180.00000(10) 3_545 1_555 11_454 + O1 Ti1 O1 90.000 1_555 1_555 3_545 + O1 Ti1 O1 90.000 1_555 1_555 3_544 + O1 Ti1 O1 90.0000000000000(16) 1_555 1_555 11_455 + O1 Ti1 O1 90.0000000000002(16) 1_555 1_555 11_454 + O1 Ti1 O1 180.000 2_555 1_555 1_555 + O1 Ti1 O1 90.000 2_555 1_555 3_545 + O1 Ti1 O1 90.000 2_555 1_555 3_544 + O1 Ti1 O1 90.000 2_555 1_555 11_455 + O1 Ti1 O1 90.000 2_555 1_555 11_454 + Ti1 Ti1 O1 90.000 1_554 1_555 2_555 + Ti1 Ti1 O1 90.000 1_554 1_555 1_555 + Ti1 Ti1 O1 139.407(13) 1_554 1_555 3_545 + Ti1 Ti1 O1 40.593(13) 1_554 1_555 3_544 + Ti1 Ti1 O1 139.407(13) 1_554 1_555 11_455 + Ti1 Ti1 O1 40.593(13) 1_554 1_555 11_454 + Ti1 Ti1 Ti1 180.000 1_556 1_555 1_554 + Ti1 Ti1 O1 90.000 1_556 1_555 2_555 + Ti1 Ti1 O1 90.000 1_556 1_555 1_555 + Ti1 Ti1 O1 40.593(13) 1_556 1_555 3_545 + Ti1 Ti1 O1 139.407(13) 1_556 1_555 3_544 + Ti1 Ti1 O1 40.593(13) 1_556 1_555 11_455 + Ti1 Ti1 O1 139.407(13) 1_556 1_555 11_454 + Ti1 O1 Ti1 98.81(3) 3_555 1_555 3_554 + Ti1 O1 Ti1 130.593(13) 1_555 1_555 3_555 + Ti1 O1 Ti1 130.593(13) 1_555 1_555 3_554 + O1 O1 Ti1 180.000 2_665 1_555 1_555 + O1 O1 Ti1 49.407(13) 2_665 1_555 3_555 + O1 O1 Ti1 49.407(13) 2_665 1_555 3_554 + O1 O1 O1 62.867(4) 3_554 1_555 2_665 + O1 O1 Ti1 117.133(4) 3_554 1_555 1_555 + O1 O1 Ti1 96.165(18) 3_554 1_555 3_555 + O1 O1 Ti1 45.501(7) 3_554 1_555 3_554 + O1 O1 O1 91.003(15) 11_554 1_555 3_554 + O1 O1 O1 62.867(4) 11_554 1_555 2_665 + O1 O1 Ti1 117.133(4) 11_554 1_555 1_555 + O1 O1 Ti1 96.165(18) 11_554 1_555 3_555 + O1 O1 Ti1 45.501(7) 11_554 1_555 3_554 + O1 O1 O1 106.455(11) 3_545 1_555 11_554 + O1 O1 O1 159.042(3) 3_545 1_555 3_554 + O1 O1 O1 135.501(7) 3_545 1_555 2_665 + O1 O1 Ti1 44.499(7) 3_545 1_555 1_555 + O1 O1 Ti1 93.44(2) 3_545 1_555 3_555 + O1 O1 Ti1 150.256(3) 3_545 1_555 3_554 + O1 O1 O1 54.266(7) 11_455 1_555 3_545 + O1 O1 O1 159.042(3) 11_455 1_555 11_554 + O1 O1 O1 106.455(11) 11_455 1_555 3_554 + O1 O1 O1 135.501(7) 11_455 1_555 2_665 + O1 O1 Ti1 44.499(7) 11_455 1_555 1_555 + O1 O1 Ti1 93.44(2) 11_455 1_555 3_555 + O1 O1 Ti1 150.256(3) 11_455 1_555 3_554 + O1 O1 O1 73.545(11) 3_555 1_555 11_455 + O1 O1 O1 111.55(2) 3_555 1_555 3_545 + O1 O1 O1 125.734(7) 3_555 1_555 11_554 + O1 O1 O1 64.31(2) 3_555 1_555 3_554 + O1 O1 O1 62.867(4) 3_555 1_555 2_665 + O1 O1 Ti1 117.133(4) 3_555 1_555 1_555 + O1 O1 Ti1 45.501(7) 3_555 1_555 3_555 + O1 O1 Ti1 96.165(18) 3_555 1_555 3_554 + O1 O1 O1 91.003(15) 11_555 1_555 3_555 + O1 O1 O1 111.55(2) 11_555 1_555 11_455 + O1 O1 O1 73.545(11) 11_555 1_555 3_545 + O1 O1 O1 64.31(2) 11_555 1_555 11_554 + O1 O1 O1 125.734(7) 11_555 1_555 3_554 + O1 O1 O1 62.867(4) 11_555 1_555 2_665 + O1 O1 Ti1 117.133(4) 11_555 1_555 1_555 + O1 O1 Ti1 45.501(7) 11_555 1_555 3_555 + O1 O1 Ti1 96.165(18) 11_555 1_555 3_554 + O1 O1 O1 106.455(11) 3_544 1_555 11_555 + O1 O1 O1 159.042(3) 3_544 1_555 3_555 + O1 O1 O1 88.997(15) 3_544 1_555 11_455 + O1 O1 O1 64.31(2) 3_544 1_555 3_545 + O1 O1 O1 73.545(11) 3_544 1_555 11_554 + O1 O1 O1 111.55(2) 3_544 1_555 3_554 + O1 O1 O1 135.501(7) 3_544 1_555 2_665 + O1 O1 Ti1 44.499(7) 3_544 1_555 1_555 + O1 O1 Ti1 150.256(3) 3_544 1_555 3_555 + O1 O1 Ti1 93.44(2) 3_544 1_555 3_554 + O1 O1 O1 54.266(7) 11_454 1_555 3_544 + O1 O1 O1 159.042(3) 11_454 1_555 11_555 + O1 O1 O1 106.455(11) 11_454 1_555 3_555 + O1 O1 O1 64.31(2) 11_454 1_555 11_455 + O1 O1 O1 88.997(15) 11_454 1_555 3_545 + O1 O1 O1 111.55(2) 11_454 1_555 11_554 + O1 O1 O1 73.545(11) 11_454 1_555 3_554 + O1 O1 O1 135.501(7) 11_454 1_555 2_665 + O1 O1 Ti1 44.499(7) 11_454 1_555 1_555 + O1 O1 Ti1 150.256(3) 11_454 1_555 3_555 + O1 O1 Ti1 93.44(2) 11_454 1_555 3_554 + O1 O1 O1 122.156(12) 1_556 1_555 11_454 + O1 O1 O1 122.156(12) 1_556 1_555 3_544 + O1 O1 O1 57.844(12) 1_556 1_555 11_555 + O1 O1 O1 57.844(12) 1_556 1_555 3_555 + O1 O1 O1 57.844(12) 1_556 1_555 11_455 + O1 O1 O1 57.844(12) 1_556 1_555 3_545 + O1 O1 O1 122.156(12) 1_556 1_555 11_554 + O1 O1 O1 122.156(12) 1_556 1_555 3_554 + O1 O1 O1 90.000 1_556 1_555 2_665 + O1 O1 Ti1 90.000 1_556 1_555 1_555 + O1 O1 Ti1 40.593(13) 1_556 1_555 3_555 + O1 O1 Ti1 139.407(13) 1_556 1_555 3_554 + O1 O1 O1 180.000 1_554 1_555 1_556 + O1 O1 O1 57.844(12) 1_554 1_555 11_454 + O1 O1 O1 57.844(12) 1_554 1_555 3_544 + O1 O1 O1 122.156(12) 1_554 1_555 11_555 + O1 O1 O1 122.156(12) 1_554 1_555 3_555 + O1 O1 O1 122.156(12) 1_554 1_555 11_455 + O1 O1 O1 122.156(12) 1_554 1_555 3_545 + O1 O1 O1 57.844(12) 1_554 1_555 11_554 + O1 O1 O1 57.844(12) 1_554 1_555 3_554 + O1 O1 O1 90.000 1_554 1_555 2_665 + O1 O1 Ti1 90.000 1_554 1_555 1_555 + O1 O1 Ti1 139.407(13) 1_554 1_555 3_555 + O1 O1 Ti1 40.593(13) 1_554 1_555 3_554 +####### End powder crystal structure ####### + + +####### Begin phase and diffractogram information ####### +data_Anatase_10000_degaussa_raw_01 +_audit_dataset.id 3eb54f2e-5c48-4748-89f2-6d417efd205c +_pd_phase.id Anatase_10000 +_pd_diffractogram.id degaussa_raw_01 +_pd_phase_mass.percent 86.6(4) +loop_ +_refln.id +_refln.index_h +_refln.index_k +_refln.index_l +_refln.d_spacing +_refln.wavelength_id +_refln.F_squared_calc +_refln.F_squared_meas +004 0 0 4 2.377611 0 5.573846 5.418797 +008 0 0 8 1.188805 0 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diffraction data ####### + + +####### Begin wavelength information ####### +data_degaussa_raw_02_wavelength +_audit_dataset.id 3eb54f2e-5c48-4748-89f2-6d417efd205c +_diffrn_radiation.id big_tube +_diffrn_radiation.probe x-ray +loop_ +_diffrn_radiation_wavelength.id +_diffrn_radiation_wavelength.wt +_diffrn_radiation_wavelength.value +0 0.5691000 1.5405960 +1 0.0159000 1.5347530 +2 0.0762000 1.5410580 +3 0.2517000 1.5444100 +4 0.0871000 1.5447210 +_diffrn_source.current 40 +_diffrn_source.device tube +_diffrn_source.power 1600 +_diffrn_source.voltage 40 +_diffrn_source.target Cu +####### End wavelength information ####### + +####### Begin instrument information ####### +data_degaussa_raw_02_instrument +_audit_dataset.id 3eb54f2e-5c48-4748-89f2-6d417efd205c +_pd_instr.id INST +_pd_instr.radiation_id big_tube +_pd_instr.cons_illum_flag no +_pd_instr.divg_eq_mono_spec 0.6 +_pd_instr.detector_circle_radius 250 +_pd_instr.geometry Bragg-Brentano +_pd_instr.soller_ax_mono_spec 4 + +_pd_instr_detector.id A +_pd_instr_detector.instr_id INST +_pd_instr.divg_eq_spec_detc 6.84 +_pd_instr.soller_ax_spec_detc 4 +####### End instrument information ####### + +####### Begin preferred orientation information ####### +data_Rutile_20001_degaussa_raw_02_preferred_orientation +_audit_dataset.id 3eb54f2e-5c48-4748-89f2-6d417efd205c +_pd_phase.id Rutile_20001 +_pd_diffractogram.id degaussa_raw_02 +_pd_pref_orient.geom srefln +loop_ +_pd_pref_orient_March_Dollase.id +_pd_pref_orient_March_Dollase.hkl +_pd_pref_orient_March_Dollase.r +0 [ 1 1 0 ] 1.01(3) +####### End preferred orientation information ####### + +####### Begin powder crystal structure ####### +data_Anatase_20001 +_audit_dataset.id 3eb54f2e-5c48-4748-89f2-6d417efd205c + +_pd_phase.id Anatase_20001 +_pd_phase.name Anatase +_model.id Anatase_20001 +_structure.id ana_STR__02 +_space_group.id I_41/a_m_d_S +_model.structure_id ana_STR__02 +_structure.diffrn_id 50C +_structure.space_group_id I_41/a_m_d_S + +_cell.length_a 3.7867(7) +_cell.length_b 3.7867(7) +_cell.length_c 9.5078(18) +_cell.angle_alpha 90 +_cell.angle_beta 90 +_cell.angle_gamma 90 +_cell.volume 136.34(6) +_cell.formula_units_Z 2 +_chemical_formula.weight 159.7316 +_chemical_formula.sum +;O2 Ti +; +_pd_phase.density_diffrn 3.8910(16) +_pd_phase.atten_coef_mu_calc 48.34(2) +_pd_phase.mass_atten_coef_mu_calc 124.239925 +_cell_measurement.theta_min 10 +_cell_measurement.theta_max 55.002982 +_space_group.crystal_system tetragonal +_space_group.name_H-M_alt +;I_41/a_m_d_S +; +loop_ + _space_group_symop.id + _space_group_symop.operation_xyz + 1 'x, y, z ' + 2 '-x, y, z ' + 3 '-x+1/2, -y+1/2, z+1/2 ' + 4 '-x+1/2, y, -z-1/4 ' + 5 '-y, -x, -z ' + 6 '-y, x+1/2, z+1/4 ' + 7 '-y+1/2, -x, z-1/4 ' + 8 '-y+1/2, x+1/2, -z+1/2 ' + 9 'y, -x, -z ' + 10 'y, x+1/2, z+1/4 ' + 11 'y+1/2, -x, z-1/4 ' + 12 'y+1/2, x+1/2, -z+1/2 ' + 13 'x, -y+1/2, -z+1/4 ' + 14 '-x, -y+1/2, -z+1/4 ' + 15 'x+1/2, -y+1/2, z+1/2 ' + 16 'x+1/2, y, -z-1/4 ' + 17 'x+1/2, y+1/2, z+1/2 ' + 18 '-x+1/2, y+1/2, z+1/2 ' + 19 '-x, -y, z ' + 20 '-x, y+1/2, -z+1/4 ' + 21 '-y+1/2, -x+1/2, -z+1/2 ' + 22 '-y+1/2, x, z-1/4 ' + 23 '-y, -x+1/2, z+1/4 ' + 24 '-y, x, -z ' + 25 'y+1/2, -x+1/2, -z+1/2 ' + 26 'y+1/2, x, z-1/4 ' + 27 'y, -x+1/2, z+1/4 ' + 28 'y, x, -z ' + 29 'x+1/2, -y, -z-1/4 ' + 30 '-x+1/2, -y, -z-1/4 ' + 31 'x, -y, z ' + 32 'x, y+1/2, -z+1/4 ' +loop_ + _atom_site.label + _atom_site.type_symbol + _atom_site.site_symmetry_multiplicity + _atom_site.fract_x + _atom_site.fract_y + _atom_site.fract_z + _atom_site.occupancy + _atom_site.B_iso_or_equiv + Ti1 Ti+4 4 0 0 0 1 0.80(6) + O1 O-2 8 0 0 0.2081 1 1.37(13) +loop_ + _geom_bond_atom_site_label_1 + _geom_bond_atom_site_label_2 + _geom_bond_distance + _geom_bond_site_symmetry_1 + _geom_bond_site_symmetry_2 + Ti1 O1 1.9348(3) 1_555 13_545 + Ti1 O1 1.9348(3) 1_555 7_555 + Ti1 O1 1.9348(3) 1_555 13_555 + Ti1 O1 1.9348(3) 1_555 7_455 + Ti1 O1 1.9786(4) 1_555 5_555 + Ti1 O1 1.9786(4) 1_555 1_555 + Ti1 Ti1 3.0389(4) 1_555 6_545 + Ti1 Ti1 3.0389(4) 1_555 4_555 + Ti1 Ti1 3.0389(4) 1_555 6_555 + Ti1 Ti1 3.0389(4) 1_555 4_455 + O1 Ti1 1.9348(3) 1_555 6_545 + O1 Ti1 1.9348(3) 1_555 6_555 + O1 Ti1 1.9786(4) 1_555 1_555 + O1 O1 2.4661(3) 1_555 13_555 + O1 O1 2.4661(3) 1_555 13_545 + O1 O1 2.7936(5) 1_555 8_545 + O1 O1 2.7936(5) 1_555 8_455 + O1 O1 2.7936(5) 1_555 8_445 + O1 O1 2.7936(5) 1_555 8_555 + O1 O1 3.0389(4) 1_555 7_555 + O1 O1 3.0389(4) 1_555 6_545 + O1 O1 3.0389(4) 1_555 7_455 + O1 O1 3.0389(4) 1_555 6_555 + loop_ + _geom_angle_atom_site_label_1 + _geom_angle_atom_site_label_2 + _geom_angle_atom_site_label_3 + _geom_angle + _geom_angle_site_symmetry_1 + _geom_angle_site_symmetry_2 + _geom_angle_site_symmetry_3 + O1 Ti1 O1 92.4298(12) 7_555 1_555 13_545 + O1 Ti1 O1 92.4298(12) 13_555 1_555 7_555 + O1 Ti1 O1 156.236(6) 13_555 1_555 13_545 + O1 Ti1 O1 92.4298(12) 7_455 1_555 13_555 + O1 Ti1 O1 156.236(6) 7_455 1_555 7_555 + O1 Ti1 O1 92.4298(12) 7_455 1_555 13_545 + O1 Ti1 O1 78.118(3) 5_555 1_555 7_455 + O1 Ti1 O1 101.882(3) 5_555 1_555 13_555 + O1 Ti1 O1 78.118(3) 5_555 1_555 7_555 + O1 Ti1 O1 101.882(3) 5_555 1_555 13_545 + O1 Ti1 O1 180.000 1_555 1_555 5_555 + O1 Ti1 O1 101.882(3) 1_555 1_555 7_455 + O1 Ti1 O1 78.118(3) 1_555 1_555 13_555 + O1 Ti1 O1 101.882(3) 1_555 1_555 7_555 + O1 Ti1 O1 78.118(3) 1_555 1_555 13_545 + Ti1 Ti1 O1 38.539(7) 6_545 1_555 1_555 + Ti1 Ti1 O1 141.461(7) 6_545 1_555 5_555 + Ti1 Ti1 O1 99.268(3) 6_545 1_555 7_455 + Ti1 Ti1 O1 116.657(10) 6_545 1_555 13_555 + Ti1 Ti1 O1 99.268(3) 6_545 1_555 7_555 + Ti1 Ti1 O1 39.579(4) 6_545 1_555 13_545 + Ti1 Ti1 Ti1 127.721(9) 4_555 1_555 6_545 + Ti1 Ti1 O1 141.461(7) 4_555 1_555 1_555 + Ti1 Ti1 O1 38.539(7) 4_555 1_555 5_555 + Ti1 Ti1 O1 116.657(10) 4_555 1_555 7_455 + Ti1 Ti1 O1 99.268(3) 4_555 1_555 13_555 + Ti1 Ti1 O1 39.579(4) 4_555 1_555 7_555 + Ti1 Ti1 O1 99.268(3) 4_555 1_555 13_545 + Ti1 Ti1 Ti1 127.721(9) 6_555 1_555 4_555 + Ti1 Ti1 Ti1 77.078(15) 6_555 1_555 6_545 + Ti1 Ti1 O1 38.539(7) 6_555 1_555 1_555 + Ti1 Ti1 O1 141.461(7) 6_555 1_555 5_555 + Ti1 Ti1 O1 99.268(3) 6_555 1_555 7_455 + Ti1 Ti1 O1 39.579(4) 6_555 1_555 13_555 + Ti1 Ti1 O1 99.268(3) 6_555 1_555 7_555 + Ti1 Ti1 O1 116.657(10) 6_555 1_555 13_545 + Ti1 Ti1 Ti1 127.721(9) 4_455 1_555 6_555 + Ti1 Ti1 Ti1 77.078(15) 4_455 1_555 4_555 + Ti1 Ti1 Ti1 127.721(9) 4_455 1_555 6_545 + Ti1 Ti1 O1 141.461(7) 4_455 1_555 1_555 + Ti1 Ti1 O1 38.539(7) 4_455 1_555 5_555 + Ti1 Ti1 O1 39.579(4) 4_455 1_555 7_455 + Ti1 Ti1 O1 99.268(3) 4_455 1_555 13_555 + Ti1 Ti1 O1 116.657(10) 4_455 1_555 7_555 + Ti1 Ti1 O1 99.268(3) 4_455 1_555 13_545 + Ti1 O1 Ti1 156.236(6) 6_555 1_555 6_545 + Ti1 O1 Ti1 101.882(3) 1_555 1_555 6_555 + Ti1 O1 Ti1 101.882(3) 1_555 1_555 6_545 + O1 O1 Ti1 50.152(7) 13_555 1_555 1_555 + O1 O1 Ti1 51.731(10) 13_555 1_555 6_555 + O1 O1 Ti1 152.034(4) 13_555 1_555 6_545 + O1 O1 O1 100.303(15) 13_545 1_555 13_555 + O1 O1 Ti1 50.152(7) 13_545 1_555 1_555 + O1 O1 Ti1 152.034(4) 13_545 1_555 6_555 + O1 O1 Ti1 51.731(10) 13_545 1_555 6_545 + O1 O1 O1 70.270(8) 8_545 1_555 13_545 + O1 O1 O1 134.6742(4) 8_545 1_555 13_555 + O1 O1 Ti1 106.571(4) 8_545 1_555 1_555 + O1 O1 Ti1 127.192(4) 8_545 1_555 6_555 + O1 O1 Ti1 43.7851(6) 8_545 1_555 6_545 + O1 O1 O1 146.858(8) 8_455 1_555 8_545 + O1 O1 O1 134.6742(4) 8_455 1_555 13_545 + O1 O1 O1 70.270(8) 8_455 1_555 13_555 + O1 O1 Ti1 106.571(4) 8_455 1_555 1_555 + O1 O1 Ti1 43.7851(6) 8_455 1_555 6_555 + O1 O1 Ti1 127.192(4) 8_455 1_555 6_545 + O1 O1 O1 85.334(2) 8_445 1_555 8_455 + O1 O1 O1 85.334(2) 8_445 1_555 8_545 + O1 O1 O1 70.270(8) 8_445 1_555 13_545 + O1 O1 O1 134.6742(4) 8_445 1_555 13_555 + O1 O1 Ti1 106.571(4) 8_445 1_555 1_555 + O1 O1 Ti1 127.192(4) 8_445 1_555 6_555 + O1 O1 Ti1 43.7851(6) 8_445 1_555 6_545 + O1 O1 O1 146.858(8) 8_555 1_555 8_445 + O1 O1 O1 85.334(2) 8_555 1_555 8_455 + O1 O1 O1 85.334(2) 8_555 1_555 8_545 + O1 O1 O1 134.6742(4) 8_555 1_555 13_545 + O1 O1 O1 70.270(8) 8_555 1_555 13_555 + O1 O1 Ti1 106.571(4) 8_555 1_555 1_555 + O1 O1 Ti1 43.7851(6) 8_555 1_555 6_555 + O1 O1 Ti1 127.192(4) 8_555 1_555 6_545 + O1 O1 O1 78.511(9) 7_555 1_555 8_555 + O1 O1 O1 130.19151(2) 7_555 1_555 8_445 + O1 O1 O1 130.19151(2) 7_555 1_555 8_455 + O1 O1 O1 78.511(9) 7_555 1_555 8_545 + O1 O1 O1 59.921(9) 7_555 1_555 13_545 + O1 O1 O1 59.921(9) 7_555 1_555 13_555 + O1 O1 Ti1 38.539(7) 7_555 1_555 1_555 + O1 O1 Ti1 99.268(3) 7_555 1_555 6_555 + O1 O1 Ti1 99.268(3) 7_555 1_555 6_545 + O1 O1 O1 127.721(9) 6_545 1_555 7_555 + O1 O1 O1 101.489(9) 6_545 1_555 8_555 + O1 O1 O1 49.80849(2) 6_545 1_555 8_445 + O1 O1 O1 101.489(9) 6_545 1_555 8_455 + O1 O1 O1 49.80849(2) 6_545 1_555 8_545 + O1 O1 O1 91.309(15) 6_545 1_555 13_545 + O1 O1 O1 168.38742(7) 6_545 1_555 13_555 + O1 O1 Ti1 141.461(7) 6_545 1_555 1_555 + O1 O1 Ti1 116.657(10) 6_545 1_555 6_555 + O1 O1 Ti1 39.579(4) 6_545 1_555 6_545 + O1 O1 O1 127.721(9) 7_455 1_555 6_545 + O1 O1 O1 77.078(15) 7_455 1_555 7_555 + O1 O1 O1 130.19151(2) 7_455 1_555 8_555 + O1 O1 O1 78.511(9) 7_455 1_555 8_445 + O1 O1 O1 78.511(9) 7_455 1_555 8_455 + O1 O1 O1 130.19151(2) 7_455 1_555 8_545 + O1 O1 O1 59.921(9) 7_455 1_555 13_545 + O1 O1 O1 59.921(9) 7_455 1_555 13_555 + O1 O1 Ti1 38.539(7) 7_455 1_555 1_555 + O1 O1 Ti1 99.268(3) 7_455 1_555 6_555 + O1 O1 Ti1 99.268(3) 7_455 1_555 6_545 + O1 O1 O1 127.721(9) 6_555 1_555 7_455 + O1 O1 O1 77.078(15) 6_555 1_555 6_545 + O1 O1 O1 127.721(9) 6_555 1_555 7_555 + O1 O1 O1 49.80849(2) 6_555 1_555 8_555 + O1 O1 O1 101.489(9) 6_555 1_555 8_445 + O1 O1 O1 49.80849(2) 6_555 1_555 8_455 + O1 O1 O1 101.489(9) 6_555 1_555 8_545 + O1 O1 O1 168.38742(7) 6_555 1_555 13_545 + O1 O1 O1 91.309(15) 6_555 1_555 13_555 + O1 O1 Ti1 141.461(7) 6_555 1_555 1_555 + O1 O1 Ti1 39.579(4) 6_555 1_555 6_555 + O1 O1 Ti1 116.657(10) 6_555 1_555 6_545 +####### End powder crystal structure ####### + + +####### Begin powder crystal structure ####### +data_Rutile_20001 +_audit_dataset.id 3eb54f2e-5c48-4748-89f2-6d417efd205c + +_pd_phase.id Rutile_20001 +_pd_phase.name Rutile +_model.id Rutile_20001 +_structure.id Rutile_20001 +_space_group.id Rutile_20001 +_model.structure_id Rutile_20001 +_structure.diffrn_id 50C +_structure.space_group_id Rutile_20001 + +_cell.length_a 4.5958(11) +_cell.length_b 4.5958(11) +_cell.length_c 2.9604(11) +_cell.angle_alpha 90 +_cell.angle_beta 90 +_cell.angle_gamma 90 +_cell.volume 62.53(4) +_cell.formula_units_Z 2 +_chemical_formula.weight 79.8658 +_chemical_formula.sum +;O2 Ti +; +_pd_phase.density_diffrn 4.242(3) +_pd_phase.atten_coef_mu_calc 52.70(3) +_pd_phase.mass_atten_coef_mu_calc 124.239925 +_cell_measurement.theta_min 10 +_cell_measurement.theta_max 55.002982 +_space_group.crystal_system tetragonal +_space_group.name_H-M_alt +;P_42/m_n_m +; +loop_ + _space_group_symop.id + _space_group_symop.operation_xyz + 1 'x, y, z ' + 2 '-x, -y, z ' + 3 '-x+1/2, y+1/2, -z+1/2 ' + 4 '-x+1/2, y+1/2, z+1/2 ' + 5 '-y, -x, -z ' + 6 '-y, -x, z ' + 7 '-y+1/2, x+1/2, -z+1/2 ' + 8 '-y+1/2, x+1/2, z+1/2 ' + 9 'y, x, -z ' + 10 'y, x, z ' + 11 'y+1/2, -x+1/2, -z+1/2 ' + 12 'y+1/2, -x+1/2, z+1/2 ' + 13 'x, y, -z ' + 14 '-x, -y, -z ' + 15 'x+1/2, -y+1/2, -z+1/2 ' + 16 'x+1/2, -y+1/2, z+1/2 ' +loop_ + _atom_site.label + _atom_site.type_symbol + _atom_site.site_symmetry_multiplicity + _atom_site.fract_x + _atom_site.fract_y + _atom_site.fract_z + _atom_site.occupancy + _atom_site.B_iso_or_equiv + Ti1 Ti+4 2 0 0 0 1 0.80(6) + O1 O-2 4 0.30499 0.30499 0 1 1.37(13) +loop_ + _geom_bond_atom_site_label_1 + _geom_bond_atom_site_label_2 + _geom_bond_distance + _geom_bond_site_symmetry_1 + _geom_bond_site_symmetry_2 + Ti1 O1 1.9487(5) 1_555 11_454 + Ti1 O1 1.9487(5) 1_555 3_544 + Ti1 O1 1.9487(5) 1_555 11_455 + Ti1 O1 1.9487(5) 1_555 3_545 + Ti1 O1 1.9823(5) 1_555 1_555 + Ti1 O1 1.9823(5) 1_555 2_555 + Ti1 Ti1 2.9604(11) 1_555 1_554 + Ti1 Ti1 2.9604(11) 1_555 1_556 + O1 Ti1 1.9487(5) 1_555 3_554 + O1 Ti1 1.9487(5) 1_555 3_555 + O1 Ti1 1.9823(5) 1_555 1_555 + O1 O1 2.5349(6) 1_555 2_665 + O1 O1 2.7797(5) 1_555 3_554 + O1 O1 2.7797(5) 1_555 11_554 + O1 O1 2.7797(5) 1_555 3_545 + O1 O1 2.7797(5) 1_555 11_455 + O1 O1 2.7797(5) 1_555 3_555 + O1 O1 2.7797(5) 1_555 11_555 + O1 O1 2.7797(5) 1_555 3_544 + O1 O1 2.7797(5) 1_555 11_454 + O1 O1 2.9604(11) 1_555 1_556 + O1 O1 2.9604(11) 1_555 1_554 + loop_ + _geom_angle_atom_site_label_1 + _geom_angle_atom_site_label_2 + _geom_angle_atom_site_label_3 + _geom_angle + _geom_angle_site_symmetry_1 + _geom_angle_site_symmetry_2 + _geom_angle_site_symmetry_3 + O1 Ti1 O1 81.15(2) 3_544 1_555 11_454 + O1 Ti1 O1 180.00000(13) 11_455 1_555 3_544 + O1 Ti1 O1 98.85(2) 11_455 1_555 11_454 + O1 Ti1 O1 81.15(2) 3_545 1_555 11_455 + O1 Ti1 O1 98.85(2) 3_545 1_555 3_544 + O1 Ti1 O1 180.00000(9) 3_545 1_555 11_454 + O1 Ti1 O1 90.000 1_555 1_555 3_545 + O1 Ti1 O1 90.000 1_555 1_555 11_455 + O1 Ti1 O1 90.000 1_555 1_555 3_544 + O1 Ti1 O1 90.000 1_555 1_555 11_454 + O1 Ti1 O1 180.000 2_555 1_555 1_555 + O1 Ti1 O1 90.000 2_555 1_555 3_545 + O1 Ti1 O1 90.000 2_555 1_555 11_455 + O1 Ti1 O1 90.000 2_555 1_555 3_544 + O1 Ti1 O1 90.000 2_555 1_555 11_454 + Ti1 Ti1 O1 90.000 1_554 1_555 2_555 + Ti1 Ti1 O1 90.000 1_554 1_555 1_555 + Ti1 Ti1 O1 139.427(12) 1_554 1_555 3_545 + Ti1 Ti1 O1 139.427(12) 1_554 1_555 11_455 + Ti1 Ti1 O1 40.573(12) 1_554 1_555 3_544 + Ti1 Ti1 O1 40.573(12) 1_554 1_555 11_454 + Ti1 Ti1 Ti1 180.000 1_556 1_555 1_554 + Ti1 Ti1 O1 90.000 1_556 1_555 2_555 + Ti1 Ti1 O1 90.000 1_556 1_555 1_555 + Ti1 Ti1 O1 40.573(12) 1_556 1_555 3_545 + Ti1 Ti1 O1 40.573(12) 1_556 1_555 11_455 + Ti1 Ti1 O1 139.427(12) 1_556 1_555 3_544 + Ti1 Ti1 O1 139.427(12) 1_556 1_555 11_454 + Ti1 O1 Ti1 98.85(2) 3_555 1_555 3_554 + Ti1 O1 Ti1 130.573(12) 1_555 1_555 3_555 + Ti1 O1 Ti1 130.573(12) 1_555 1_555 3_554 + O1 O1 Ti1 180.000 2_665 1_555 1_555 + O1 O1 Ti1 49.427(12) 2_665 1_555 3_555 + O1 O1 Ti1 49.427(12) 2_665 1_555 3_554 + O1 O1 O1 62.873(4) 3_554 1_555 2_665 + O1 O1 Ti1 117.127(4) 3_554 1_555 1_555 + O1 O1 Ti1 96.195(18) 3_554 1_555 3_555 + O1 O1 Ti1 45.489(7) 3_554 1_555 3_554 + O1 O1 O1 90.979(14) 11_554 1_555 3_554 + O1 O1 O1 62.873(4) 11_554 1_555 2_665 + O1 O1 Ti1 117.127(4) 11_554 1_555 1_555 + O1 O1 Ti1 96.195(18) 11_554 1_555 3_555 + O1 O1 Ti1 45.489(7) 11_554 1_555 3_554 + O1 O1 O1 106.472(11) 3_545 1_555 11_554 + O1 O1 O1 159.047(3) 3_545 1_555 3_554 + O1 O1 O1 135.489(7) 3_545 1_555 2_665 + O1 O1 Ti1 44.511(7) 3_545 1_555 1_555 + O1 O1 Ti1 93.40(2) 3_545 1_555 3_555 + O1 O1 Ti1 150.261(3) 3_545 1_555 3_554 + O1 O1 O1 54.254(7) 11_455 1_555 3_545 + O1 O1 O1 159.047(3) 11_455 1_555 11_554 + O1 O1 O1 106.472(11) 11_455 1_555 3_554 + O1 O1 O1 135.489(7) 11_455 1_555 2_665 + O1 O1 Ti1 44.511(7) 11_455 1_555 1_555 + O1 O1 Ti1 93.40(2) 11_455 1_555 3_555 + O1 O1 Ti1 150.261(3) 11_455 1_555 3_554 + O1 O1 O1 73.528(11) 3_555 1_555 11_455 + O1 O1 O1 111.52(2) 3_555 1_555 3_545 + O1 O1 O1 125.746(7) 3_555 1_555 11_554 + O1 O1 O1 64.35(2) 3_555 1_555 3_554 + O1 O1 O1 62.873(4) 3_555 1_555 2_665 + O1 O1 Ti1 117.127(4) 3_555 1_555 1_555 + O1 O1 Ti1 45.489(7) 3_555 1_555 3_555 + O1 O1 Ti1 96.195(18) 3_555 1_555 3_554 + O1 O1 O1 90.979(14) 11_555 1_555 3_555 + O1 O1 O1 111.52(2) 11_555 1_555 11_455 + O1 O1 O1 73.528(11) 11_555 1_555 3_545 + O1 O1 O1 64.35(2) 11_555 1_555 11_554 + O1 O1 O1 125.746(7) 11_555 1_555 3_554 + O1 O1 O1 62.873(4) 11_555 1_555 2_665 + O1 O1 Ti1 117.127(4) 11_555 1_555 1_555 + O1 O1 Ti1 45.489(7) 11_555 1_555 3_555 + O1 O1 Ti1 96.195(18) 11_555 1_555 3_554 + O1 O1 O1 106.472(11) 3_544 1_555 11_555 + O1 O1 O1 159.047(3) 3_544 1_555 3_555 + O1 O1 O1 89.021(14) 3_544 1_555 11_455 + O1 O1 O1 64.35(2) 3_544 1_555 3_545 + O1 O1 O1 73.528(11) 3_544 1_555 11_554 + O1 O1 O1 111.52(2) 3_544 1_555 3_554 + O1 O1 O1 135.489(7) 3_544 1_555 2_665 + O1 O1 Ti1 44.511(7) 3_544 1_555 1_555 + O1 O1 Ti1 150.261(3) 3_544 1_555 3_555 + O1 O1 Ti1 93.40(2) 3_544 1_555 3_554 + O1 O1 O1 54.254(7) 11_454 1_555 3_544 + O1 O1 O1 159.047(3) 11_454 1_555 11_555 + O1 O1 O1 106.472(11) 11_454 1_555 3_555 + O1 O1 O1 64.35(2) 11_454 1_555 11_455 + O1 O1 O1 89.021(14) 11_454 1_555 3_545 + O1 O1 O1 111.52(2) 11_454 1_555 11_554 + O1 O1 O1 73.528(11) 11_454 1_555 3_554 + O1 O1 O1 135.489(7) 11_454 1_555 2_665 + O1 O1 Ti1 44.511(7) 11_454 1_555 1_555 + O1 O1 Ti1 150.261(3) 11_454 1_555 3_555 + O1 O1 Ti1 93.40(2) 11_454 1_555 3_554 + O1 O1 O1 122.174(11) 1_556 1_555 11_454 + O1 O1 O1 122.174(11) 1_556 1_555 3_544 + O1 O1 O1 57.826(11) 1_556 1_555 11_555 + O1 O1 O1 57.826(11) 1_556 1_555 3_555 + O1 O1 O1 57.826(11) 1_556 1_555 11_455 + O1 O1 O1 57.826(11) 1_556 1_555 3_545 + O1 O1 O1 122.174(11) 1_556 1_555 11_554 + O1 O1 O1 122.174(11) 1_556 1_555 3_554 + O1 O1 O1 90.000 1_556 1_555 2_665 + O1 O1 Ti1 90.000 1_556 1_555 1_555 + O1 O1 Ti1 40.573(12) 1_556 1_555 3_555 + O1 O1 Ti1 139.427(12) 1_556 1_555 3_554 + O1 O1 O1 180.000 1_554 1_555 1_556 + O1 O1 O1 57.826(11) 1_554 1_555 11_454 + O1 O1 O1 57.826(11) 1_554 1_555 3_544 + O1 O1 O1 122.174(11) 1_554 1_555 11_555 + O1 O1 O1 122.174(11) 1_554 1_555 3_555 + O1 O1 O1 122.174(11) 1_554 1_555 11_455 + O1 O1 O1 122.174(11) 1_554 1_555 3_545 + O1 O1 O1 57.826(11) 1_554 1_555 11_554 + O1 O1 O1 57.826(11) 1_554 1_555 3_554 + O1 O1 O1 90.000 1_554 1_555 2_665 + O1 O1 Ti1 90.000 1_554 1_555 1_555 + O1 O1 Ti1 139.427(12) 1_554 1_555 3_555 + O1 O1 Ti1 40.573(12) 1_554 1_555 3_554 +####### End powder crystal structure ####### + + +####### Begin phase and diffractogram information ####### +data_Anatase_20001_degaussa_raw_02 +_audit_dataset.id 3eb54f2e-5c48-4748-89f2-6d417efd205c +_pd_phase.id Anatase_20001 +_pd_diffractogram.id degaussa_raw_02 +_pd_phase_mass.percent 87.3(4) +loop_ +_refln.id +_refln.index_h +_refln.index_k +_refln.index_l +_refln.d_spacing +_refln.wavelength_id +_refln.F_squared_calc +_refln.F_squared_meas +004 0 0 4 2.376959 0 5.542076 5.420567 +008 0 0 8 1.188479 0 0.697011 0.687021 +101 1 0 1 3.517979 0 11.219827 11.382157 +103 1 0 3 2.430386 0 1.431213 1.417573 +105 1 0 5 1.699338 0 10.540039 10.390629 +107 1 0 7 1.278505 0 0.788896 0.748574 +109 1 0 9 1.017569 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107.707700 27.000000 0.037037 23.296952 11.626539 + 6153 107.738703 107.721962 19.000000 0.052632 23.154382 11.635222 + 6154 107.752963 107.736225 27.000000 0.037037 23.007122 11.643922 + 6155 107.767222 107.750487 29.000000 0.034483 22.854985 11.652639 + 6156 107.781482 107.764749 28.000000 0.035714 22.697785 11.661373 + 6157 107.795741 107.779012 23.000000 0.043478 22.535363 11.670123 + 6158 107.810001 107.793274 21.000000 0.047619 22.367619 11.678891 + 6159 107.824260 107.807537 19.000000 0.052632 22.194538 11.687675 + 6160 107.838520 107.821799 20.000000 0.050000 22.016206 11.696476 + 6161 107.852779 107.836061 20.000000 0.050000 21.832826 11.705294 + 6162 107.867039 107.850324 17.000000 0.058824 21.644723 11.714129 + 6163 107.881298 107.864586 31.000000 0.032258 21.452348 11.722981 + 6164 107.895558 107.878848 12.000000 0.083333 21.256265 11.731850 + 6165 107.909817 107.893111 30.000000 0.033333 21.057145 11.740735 + 6166 107.924077 107.907373 23.000000 0.043478 20.855746 11.749638 + 6167 107.938336 107.921635 14.000000 0.071429 20.652895 11.758558 + 6168 107.952596 107.935898 21.000000 0.047619 20.449464 11.767494 + 6169 107.966855 107.950160 16.000000 0.062500 20.246350 11.776448 + 6170 107.981115 107.964422 17.000000 0.058824 20.044455 11.785418 + 6171 107.995374 107.978685 30.000000 0.033333 19.844660 11.794406 + 6172 108.009634 107.992947 19.000000 0.052632 19.647816 11.803411 + 6173 108.023893 108.007210 18.000000 0.055556 19.454722 11.812432 + 6174 108.038153 108.021472 16.000000 0.062500 19.266120 11.821471 + 6175 108.052412 108.035734 18.000000 0.055556 19.082685 11.830527 + 6176 108.066672 108.049997 21.000000 0.047619 18.905021 11.839600 + 6177 108.080931 108.064259 10.000000 0.100000 18.733658 11.848690 + 6178 108.095191 108.078521 14.000000 0.071429 18.569054 11.857797 + 6179 108.109450 108.092784 24.000000 0.041667 18.411597 11.866922 + 6180 108.123710 108.107046 26.000000 0.038462 18.261610 11.876063 + 6181 108.137969 108.121308 19.000000 0.052632 18.119354 11.885222 + 6182 108.152229 108.135571 20.000000 0.050000 17.985036 11.894398 + 6183 108.166488 108.149833 14.000000 0.071429 17.858811 11.903591 + 6184 108.180748 108.164095 18.000000 0.055556 17.740793 11.912801 + 6185 108.195007 108.178358 18.000000 0.055556 17.631057 11.922028 + 6186 108.209267 108.192620 9.000000 0.111111 17.529646 11.931273 + 6187 108.223526 108.206883 17.000000 0.058824 17.436578 11.940535 + 6188 108.237786 108.221145 22.000000 0.045455 17.351856 11.949814 + 6189 108.252045 108.235407 19.000000 0.052632 17.275482 11.959110 + 6190 108.266305 108.249670 30.000000 0.033333 17.207436 11.968424 + 6191 108.280564 108.263932 13.000000 0.076923 17.147650 11.977755 + 6192 108.294824 108.278194 13.000000 0.076923 17.096044 11.987104 + 6193 108.309083 108.292457 19.000000 0.052632 17.052545 11.996469 + 6194 108.323343 108.306719 20.000000 0.050000 17.017076 12.005852 + 6195 108.337602 108.320981 19.000000 0.052632 16.989555 12.015253 + 6196 108.351862 108.335244 19.000000 0.052632 16.969892 12.024670 + 6197 108.366121 108.349506 14.000000 0.071429 16.957997 12.034106 + 6198 108.380381 108.363769 21.000000 0.047619 16.953770 12.043558 + 6199 108.394640 108.378031 9.000000 0.111111 16.957108 12.053028 + 6200 108.408900 108.392293 17.000000 0.058824 16.967900 12.062516 + 6201 108.423159 108.406556 14.000000 0.071429 16.986026 12.072020 + 6202 108.437419 108.420818 27.000000 0.037037 17.011356 12.081543 + 6203 108.451678 108.435080 12.000000 0.083333 17.043751 12.091082 + 6204 108.465938 108.449343 11.000000 0.090909 17.083055 12.100640 + 6205 108.480197 108.463605 15.000000 0.066667 17.129099 12.110214 + 6206 108.494457 108.477867 18.000000 0.055556 17.181696 12.119807 + 6207 108.508716 108.492130 20.000000 0.050000 17.240647 12.129416 + 6208 108.522976 108.506392 15.000000 0.066667 17.305723 12.139044 + 6209 108.537235 108.520655 10.000000 0.100000 17.376653 12.148689 + 6210 108.551495 108.534917 18.000000 0.055556 17.453133 12.158351 + 6211 108.565754 108.549179 17.000000 0.058824 17.534830 12.168031 + 6212 108.580014 108.563442 16.000000 0.062500 17.621372 12.177729 + 6213 108.594273 108.577704 14.000000 0.071429 17.712347 12.187444 + 6214 108.608533 108.591966 12.000000 0.083333 17.807293 12.197177 + 6215 108.622792 108.606229 17.000000 0.058824 17.905702 12.206927 + 6216 108.637052 108.620491 21.000000 0.047619 18.007017 12.216696 + 6217 108.651311 108.634754 14.000000 0.071429 18.110626 12.226481 + 6218 108.665571 108.649016 22.000000 0.045455 18.215868 12.236285 + 6219 108.679830 108.663278 19.000000 0.052632 18.322031 12.246106 + 6220 108.694090 108.677541 18.000000 0.055556 18.428354 12.255945 + 6221 108.708349 108.691803 11.000000 0.090909 18.534038 12.265802 + 6222 108.722609 108.706065 18.000000 0.055556 18.638244 12.275676 + 6223 108.736868 108.720328 23.000000 0.043478 18.740112 12.285568 + 6224 108.751128 108.734590 19.000000 0.052632 18.838765 12.295478 + 6225 108.765387 108.748853 16.000000 0.062500 18.933325 12.305406 + 6226 108.779647 108.763115 11.000000 0.090909 19.022933 12.315351 + 6227 108.793906 108.777377 17.000000 0.058824 19.106761 12.325315 + 6228 108.808166 108.791640 25.000000 0.040000 19.184033 12.335296 + 6229 108.822425 108.805902 26.000000 0.038462 19.254044 12.345295 + 6230 108.836685 108.820164 24.000000 0.041667 19.316178 12.355311 + 6231 108.850944 108.834427 21.000000 0.047619 19.369926 12.365346 + 6232 108.865204 108.848689 19.000000 0.052632 19.414899 12.375399 + 6233 108.879463 108.862952 16.000000 0.062500 19.450841 12.385469 + 6234 108.893723 108.877214 17.000000 0.058824 19.477633 12.395557 + 6235 108.907982 108.891476 21.000000 0.047619 19.495298 12.405664 + 6236 108.922242 108.905739 16.000000 0.062500 19.503997 12.415788 + 6237 108.936501 108.920001 30.000000 0.033333 19.504019 12.425930 + 6238 108.950761 108.934263 20.000000 0.050000 19.495769 12.436090 + 6239 108.965020 108.948526 17.000000 0.058824 19.479750 12.446268 + 6240 108.979280 108.962788 15.000000 0.066667 19.456542 12.456464 + 6241 108.993539 108.977051 21.000000 0.047619 19.426783 12.466679 + 6242 109.007799 108.991313 24.000000 0.041667 19.391149 12.476911 + 6243 109.022058 109.005575 9.000000 0.111111 19.350314 12.487161 + 6244 109.036318 109.019838 19.000000 0.052632 19.304919 12.497429 + 6245 109.050577 109.034100 24.000000 0.041667 19.255569 12.507715 + 6246 109.064837 109.048362 23.000000 0.043478 19.202815 12.518020 + 6247 109.079096 109.062625 21.000000 0.047619 19.147140 12.528342 + 6248 109.093356 109.076887 17.000000 0.058824 19.088944 12.538683 + 6249 109.107615 109.091150 14.000000 0.071429 19.028537 12.549041 + 6250 109.121875 109.105412 16.000000 0.062500 18.966141 12.559418 + 6251 109.136134 109.119674 20.000000 0.050000 18.901886 12.569813 + 6252 109.150394 109.133937 17.000000 0.058824 18.835819 12.580226 + 6253 109.164653 109.148199 19.000000 0.052632 18.767907 12.590658 + 6254 109.178913 109.162461 20.000000 0.050000 18.698057 12.601107 + 6255 109.193172 109.176724 24.000000 0.041667 18.626119 12.611575 + 6256 109.207432 109.190986 20.000000 0.050000 18.551910 12.622061 + 6257 109.221691 109.205249 20.000000 0.050000 18.475225 12.632565 + 6258 109.235951 109.219511 21.000000 0.047619 18.395860 12.643088 + 6259 109.250210 109.233773 27.000000 0.037037 18.313627 12.653628 + 6260 109.264470 109.248036 27.000000 0.037037 18.228368 12.664187 + 6261 109.278729 109.262298 23.000000 0.043478 18.139981 12.674765 + 6262 109.292989 109.276560 12.000000 0.083333 18.048422 12.685360 + 6263 109.307248 109.290823 23.000000 0.043478 17.953723 12.695974 + 6264 109.321508 109.305085 26.000000 0.038462 17.855995 12.706606 + 6265 109.335767 109.319348 20.000000 0.050000 17.755431 12.717257 + 6266 109.350027 109.333610 22.000000 0.045455 17.652301 12.727926 + 6267 109.364286 109.347872 13.000000 0.076923 17.546946 12.738613 + 6268 109.378546 109.362135 13.000000 0.076923 17.439768 12.749319 + 6269 109.392805 109.376397 19.000000 0.052632 17.331209 12.760043 + 6270 109.407065 109.390660 17.000000 0.058824 17.221743 12.770786 + 6271 109.421324 109.404922 21.000000 0.047619 17.111855 12.781547 + 6272 109.435584 109.419184 12.000000 0.083333 17.002030 12.792326 + 6273 109.449843 109.433447 13.000000 0.076923 16.892734 12.803124 + 6274 109.464103 109.447709 8.000000 0.125000 16.784417 12.813941 + 6275 109.478362 109.461971 21.000000 0.047619 16.677503 12.824775 + 6276 109.492622 109.476234 15.000000 0.066667 16.572368 12.835629 + 6277 109.506881 109.490496 19.000000 0.052632 16.469315 12.846501 + 6278 109.521141 109.504759 17.000000 0.058824 16.368604 12.857391 + 6279 109.535400 109.519021 19.000000 0.052632 16.270454 12.868300 + 6280 109.549660 109.533283 19.000000 0.052632 16.175041 12.879228 + 6281 109.563919 109.547546 11.000000 0.090909 16.082497 12.890174 + 6282 109.578179 109.561808 15.000000 0.066667 15.992912 12.901139 + 6283 109.592438 109.576071 17.000000 0.058824 15.906337 12.912122 + 6284 109.606698 109.590333 17.000000 0.058824 15.822792 12.923124 + 6285 109.620957 109.604595 16.000000 0.062500 15.742265 12.934145 + 6286 109.635217 109.618858 12.000000 0.083333 15.664722 12.945184 + 6287 109.649476 109.633120 21.000000 0.047619 15.590109 12.956242 + 6288 109.663736 109.647382 9.000000 0.111111 15.518356 12.967319 + 6289 109.677995 109.661645 15.000000 0.066667 15.449386 12.978414 + 6290 109.692255 109.675907 16.000000 0.062500 15.383117 12.989528 + 6291 109.706514 109.690170 12.000000 0.083333 15.319467 13.000661 + 6292 109.720774 109.704432 20.000000 0.050000 15.258357 13.011813 + 6293 109.735033 109.718694 24.000000 0.041667 15.199715 13.022983 + 6294 109.749293 109.732957 22.000000 0.045455 15.143475 13.034172 + 6295 109.763552 109.747219 12.000000 0.083333 15.089581 13.045380 + 6296 109.777812 109.761482 13.000000 0.076923 15.037985 13.056607 + 6297 109.792071 109.775744 12.000000 0.083333 14.988642 13.067852 + 6298 109.806331 109.790006 10.000000 0.100000 14.941514 13.079117 + 6299 109.820590 109.804269 15.000000 0.066667 14.896563 13.090400 + 6300 109.834850 109.818531 11.000000 0.090909 14.853751 13.101702 + 6301 109.849109 109.832794 14.000000 0.071429 14.813040 13.113023 + 6302 109.863369 109.847056 19.000000 0.052632 14.774400 13.124362 + 6303 109.877628 109.861318 10.000000 0.100000 14.737792 13.135721 + 6304 109.891888 109.875581 12.000000 0.083333 14.703164 13.147099 + 6305 109.906147 109.889843 12.000000 0.083333 14.670448 13.158495 + 6306 109.920407 109.904105 12.000000 0.083333 14.639580 13.169911 + 6307 109.934666 109.918368 16.000000 0.062500 14.610495 13.181345 + 6308 109.948926 109.932630 16.000000 0.062500 14.583128 13.192799 + 6309 109.963185 109.946893 13.000000 0.076923 14.557412 13.204271 + 6310 109.977445 109.961155 13.000000 0.076923 14.533277 13.215762 + 6311 109.991704 109.975417 14.000000 0.071429 14.510655 13.227273 + 6312 110.005964 109.989680 12.000000 0.083333 14.489481 13.238802 +####### End powder diffraction data ####### + + +####### Begin wavelength information ####### +data_degaussa_raw_03_wavelength +_audit_dataset.id 3eb54f2e-5c48-4748-89f2-6d417efd205c +_diffrn_radiation.id big_tube +_diffrn_radiation.probe x-ray +loop_ +_diffrn_radiation_wavelength.id +_diffrn_radiation_wavelength.wt +_diffrn_radiation_wavelength.value +0 0.5691000 1.5405960 +1 0.0159000 1.5347530 +2 0.0762000 1.5410580 +3 0.2517000 1.5444100 +4 0.0871000 1.5447210 +_diffrn_source.current 40 +_diffrn_source.device tube +_diffrn_source.power 1600 +_diffrn_source.voltage 40 +_diffrn_source.target Cu +####### End wavelength information ####### + +####### Begin instrument information ####### +data_degaussa_raw_03_instrument +_audit_dataset.id 3eb54f2e-5c48-4748-89f2-6d417efd205c +_pd_instr.id INST +_pd_instr.radiation_id big_tube +_pd_instr.cons_illum_flag no +_pd_instr.divg_eq_mono_spec 0.6 +_pd_instr.detector_circle_radius 250 +_pd_instr.geometry Bragg-Brentano +_pd_instr.soller_ax_mono_spec 4 + +_pd_instr_detector.id A +_pd_instr_detector.instr_id INST +_pd_instr.divg_eq_spec_detc 6.84 +_pd_instr.soller_ax_spec_detc 4 +####### End instrument information ####### + +####### Begin preferred orientation information ####### +data_Rutile_30002_degaussa_raw_03_preferred_orientation +_audit_dataset.id 3eb54f2e-5c48-4748-89f2-6d417efd205c +_pd_phase.id Rutile_30002 +_pd_diffractogram.id degaussa_raw_03 +_pd_pref_orient.geom srefln +loop_ +_pd_pref_orient_March_Dollase.id +_pd_pref_orient_March_Dollase.hkl +_pd_pref_orient_March_Dollase.r +0 [ 1 1 0 ] 1.00(3) +####### End preferred orientation information ####### + +####### Begin powder crystal structure ####### +data_Anatase_30002 +_audit_dataset.id 3eb54f2e-5c48-4748-89f2-6d417efd205c + +_pd_phase.id Anatase_30002 +_pd_phase.name Anatase +_model.id Anatase_30002 +_structure.id ana_STR__03 +_space_group.id I_41/a_m_d_S +_model.structure_id ana_STR__03 +_structure.diffrn_id 100C +_structure.space_group_id I_41/a_m_d_S + +_cell.length_a 3.7884(7) +_cell.length_b 3.7884(7) +_cell.length_c 9.5142(19) +_cell.angle_alpha 90 +_cell.angle_beta 90 +_cell.angle_gamma 90 +_cell.volume 136.55(6) +_cell.formula_units_Z 2 +_chemical_formula.weight 159.7316 +_chemical_formula.sum +;O2 Ti +; +_pd_phase.density_diffrn 3.8850(17) +_pd_phase.atten_coef_mu_calc 48.27(2) +_pd_phase.mass_atten_coef_mu_calc 124.239925 +_cell_measurement.theta_min 10 +_cell_measurement.theta_max 55.002982 +_space_group.crystal_system tetragonal +_space_group.name_H-M_alt +;I_41/a_m_d_S +; +loop_ + _space_group_symop.id + _space_group_symop.operation_xyz + 1 'x, y, z ' + 2 '-x, y, z ' + 3 '-x+1/2, -y+1/2, z+1/2 ' + 4 '-x+1/2, y, -z-1/4 ' + 5 '-y, -x, -z ' + 6 '-y, x+1/2, z+1/4 ' + 7 '-y+1/2, -x, z-1/4 ' + 8 '-y+1/2, x+1/2, -z+1/2 ' + 9 'y, -x, -z ' + 10 'y, x+1/2, z+1/4 ' + 11 'y+1/2, -x, z-1/4 ' + 12 'y+1/2, x+1/2, -z+1/2 ' + 13 'x, -y+1/2, -z+1/4 ' + 14 '-x, -y+1/2, -z+1/4 ' + 15 'x+1/2, -y+1/2, z+1/2 ' + 16 'x+1/2, y, -z-1/4 ' + 17 'x+1/2, y+1/2, z+1/2 ' + 18 '-x+1/2, y+1/2, z+1/2 ' + 19 '-x, -y, z ' + 20 '-x, y+1/2, -z+1/4 ' + 21 '-y+1/2, -x+1/2, -z+1/2 ' + 22 '-y+1/2, x, z-1/4 ' + 23 '-y, -x+1/2, z+1/4 ' + 24 '-y, x, -z ' + 25 'y+1/2, -x+1/2, -z+1/2 ' + 26 'y+1/2, x, z-1/4 ' + 27 'y, -x+1/2, z+1/4 ' + 28 'y, x, -z ' + 29 'x+1/2, -y, -z-1/4 ' + 30 '-x+1/2, -y, -z-1/4 ' + 31 'x, -y, z ' + 32 'x, y+1/2, -z+1/4 ' +loop_ + _atom_site.label + _atom_site.type_symbol + _atom_site.site_symmetry_multiplicity + _atom_site.fract_x + _atom_site.fract_y + _atom_site.fract_z + _atom_site.occupancy + _atom_site.B_iso_or_equiv + Ti1 Ti+4 4 0 0 0 1 0.63(6) + O1 O-2 8 0 0 0.2081 1 1.43(13) +loop_ + _geom_bond_atom_site_label_1 + _geom_bond_atom_site_label_2 + _geom_bond_distance + _geom_bond_site_symmetry_1 + _geom_bond_site_symmetry_2 + Ti1 O1 1.9357(4) 1_555 13_545 + Ti1 O1 1.9357(4) 1_555 7_555 + Ti1 O1 1.9357(4) 1_555 13_555 + Ti1 O1 1.9357(4) 1_555 7_455 + Ti1 O1 1.9799(4) 1_555 5_555 + Ti1 O1 1.9799(4) 1_555 1_555 + Ti1 Ti1 3.0406(4) 1_555 6_545 + Ti1 Ti1 3.0406(4) 1_555 4_555 + Ti1 Ti1 3.0406(4) 1_555 6_555 + Ti1 Ti1 3.0406(4) 1_555 4_455 + O1 Ti1 1.9357(4) 1_555 6_545 + O1 Ti1 1.9357(4) 1_555 6_555 + O1 Ti1 1.9799(4) 1_555 1_555 + O1 O1 2.4675(3) 1_555 13_555 + O1 O1 2.4675(3) 1_555 13_545 + O1 O1 2.7949(5) 1_555 8_455 + O1 O1 2.7949(5) 1_555 8_545 + O1 O1 2.7949(5) 1_555 8_445 + O1 O1 2.7949(5) 1_555 8_555 + O1 O1 3.0406(4) 1_555 6_545 + O1 O1 3.0406(4) 1_555 7_555 + O1 O1 3.0406(4) 1_555 7_455 + O1 O1 3.0406(4) 1_555 6_555 + loop_ + _geom_angle_atom_site_label_1 + _geom_angle_atom_site_label_2 + _geom_angle_atom_site_label_3 + _geom_angle + _geom_angle_site_symmetry_1 + _geom_angle_site_symmetry_2 + _geom_angle_site_symmetry_3 + O1 Ti1 O1 92.4308(13) 7_555 1_555 13_545 + O1 Ti1 O1 92.4308(13) 13_555 1_555 7_555 + O1 Ti1 O1 156.231(6) 13_555 1_555 13_545 + O1 Ti1 O1 92.4308(13) 7_455 1_555 13_555 + O1 Ti1 O1 156.231(6) 7_455 1_555 7_555 + O1 Ti1 O1 92.4308(13) 7_455 1_555 13_545 + O1 Ti1 O1 78.115(3) 5_555 1_555 7_455 + O1 Ti1 O1 101.885(3) 5_555 1_555 13_555 + O1 Ti1 O1 78.115(3) 5_555 1_555 7_555 + O1 Ti1 O1 101.885(3) 5_555 1_555 13_545 + O1 Ti1 O1 180.000 1_555 1_555 5_555 + O1 Ti1 O1 101.885(3) 1_555 1_555 7_455 + O1 Ti1 O1 78.115(3) 1_555 1_555 13_555 + O1 Ti1 O1 101.885(3) 1_555 1_555 7_555 + O1 Ti1 O1 78.115(3) 1_555 1_555 13_545 + Ti1 Ti1 O1 38.533(8) 6_545 1_555 1_555 + Ti1 Ti1 O1 141.467(8) 6_545 1_555 5_555 + Ti1 Ti1 O1 99.271(4) 6_545 1_555 7_455 + Ti1 Ti1 O1 116.648(11) 6_545 1_555 13_555 + Ti1 Ti1 O1 99.271(4) 6_545 1_555 7_555 + Ti1 Ti1 O1 39.582(5) 6_545 1_555 13_545 + Ti1 Ti1 Ti1 127.728(10) 4_555 1_555 6_545 + Ti1 Ti1 O1 141.467(8) 4_555 1_555 1_555 + Ti1 Ti1 O1 38.533(8) 4_555 1_555 5_555 + Ti1 Ti1 O1 116.648(11) 4_555 1_555 7_455 + Ti1 Ti1 O1 99.271(4) 4_555 1_555 13_555 + Ti1 Ti1 O1 39.582(5) 4_555 1_555 7_555 + Ti1 Ti1 O1 99.271(4) 4_555 1_555 13_545 + Ti1 Ti1 Ti1 127.728(10) 6_555 1_555 4_555 + Ti1 Ti1 Ti1 77.066(16) 6_555 1_555 6_545 + Ti1 Ti1 O1 38.533(8) 6_555 1_555 1_555 + Ti1 Ti1 O1 141.467(8) 6_555 1_555 5_555 + Ti1 Ti1 O1 99.271(4) 6_555 1_555 7_455 + Ti1 Ti1 O1 39.582(5) 6_555 1_555 13_555 + Ti1 Ti1 O1 99.271(4) 6_555 1_555 7_555 + Ti1 Ti1 O1 116.648(11) 6_555 1_555 13_545 + Ti1 Ti1 Ti1 127.728(10) 4_455 1_555 6_555 + Ti1 Ti1 Ti1 77.066(16) 4_455 1_555 4_555 + Ti1 Ti1 Ti1 127.728(10) 4_455 1_555 6_545 + Ti1 Ti1 O1 141.467(8) 4_455 1_555 1_555 + Ti1 Ti1 O1 38.533(8) 4_455 1_555 5_555 + Ti1 Ti1 O1 39.582(5) 4_455 1_555 7_455 + Ti1 Ti1 O1 99.271(4) 4_455 1_555 13_555 + Ti1 Ti1 O1 116.648(11) 4_455 1_555 7_555 + Ti1 Ti1 O1 99.271(4) 4_455 1_555 13_545 + Ti1 O1 Ti1 156.231(6) 6_555 1_555 6_545 + Ti1 O1 Ti1 101.885(3) 1_555 1_555 6_555 + Ti1 O1 Ti1 101.885(3) 1_555 1_555 6_545 + O1 O1 Ti1 50.145(8) 13_555 1_555 1_555 + O1 O1 Ti1 51.739(11) 13_555 1_555 6_555 + O1 O1 Ti1 152.030(5) 13_555 1_555 6_545 + O1 O1 O1 100.291(16) 13_545 1_555 13_555 + O1 O1 Ti1 50.145(8) 13_545 1_555 1_555 + O1 O1 Ti1 152.030(5) 13_545 1_555 6_555 + O1 O1 Ti1 51.739(11) 13_545 1_555 6_545 + O1 O1 O1 134.6746(4) 8_455 1_555 13_545 + O1 O1 O1 70.278(9) 8_455 1_555 13_555 + O1 O1 Ti1 106.574(4) 8_455 1_555 1_555 + O1 O1 Ti1 43.7846(7) 8_455 1_555 6_555 + O1 O1 Ti1 127.189(4) 8_455 1_555 6_545 + O1 O1 O1 146.851(9) 8_545 1_555 8_455 + O1 O1 O1 70.278(9) 8_545 1_555 13_545 + O1 O1 O1 134.6746(4) 8_545 1_555 13_555 + O1 O1 Ti1 106.574(4) 8_545 1_555 1_555 + O1 O1 Ti1 127.189(4) 8_545 1_555 6_555 + O1 O1 Ti1 43.7846(7) 8_545 1_555 6_545 + O1 O1 O1 85.332(2) 8_445 1_555 8_545 + O1 O1 O1 85.332(2) 8_445 1_555 8_455 + O1 O1 O1 70.278(9) 8_445 1_555 13_545 + O1 O1 O1 134.6746(4) 8_445 1_555 13_555 + O1 O1 Ti1 106.574(4) 8_445 1_555 1_555 + O1 O1 Ti1 127.189(4) 8_445 1_555 6_555 + O1 O1 Ti1 43.7846(7) 8_445 1_555 6_545 + O1 O1 O1 146.851(9) 8_555 1_555 8_445 + O1 O1 O1 85.332(2) 8_555 1_555 8_545 + O1 O1 O1 85.332(2) 8_555 1_555 8_455 + O1 O1 O1 134.6746(4) 8_555 1_555 13_545 + O1 O1 O1 70.278(9) 8_555 1_555 13_555 + O1 O1 Ti1 106.574(4) 8_555 1_555 1_555 + O1 O1 Ti1 43.7846(7) 8_555 1_555 6_555 + O1 O1 Ti1 127.189(4) 8_555 1_555 6_545 + O1 O1 O1 101.482(10) 6_545 1_555 8_555 + O1 O1 O1 49.80851(2) 6_545 1_555 8_445 + O1 O1 O1 49.80851(2) 6_545 1_555 8_545 + O1 O1 O1 101.482(10) 6_545 1_555 8_455 + O1 O1 O1 91.322(16) 6_545 1_555 13_545 + O1 O1 O1 168.38748(7) 6_545 1_555 13_555 + O1 O1 Ti1 141.467(8) 6_545 1_555 1_555 + O1 O1 Ti1 116.648(11) 6_545 1_555 6_555 + O1 O1 Ti1 39.582(5) 6_545 1_555 6_545 + O1 O1 O1 127.728(10) 7_555 1_555 6_545 + O1 O1 O1 78.518(10) 7_555 1_555 8_555 + O1 O1 O1 130.19149(2) 7_555 1_555 8_445 + O1 O1 O1 78.518(10) 7_555 1_555 8_545 + O1 O1 O1 130.19149(2) 7_555 1_555 8_455 + O1 O1 O1 59.914(9) 7_555 1_555 13_545 + O1 O1 O1 59.914(9) 7_555 1_555 13_555 + O1 O1 Ti1 38.533(8) 7_555 1_555 1_555 + O1 O1 Ti1 99.271(4) 7_555 1_555 6_555 + O1 O1 Ti1 99.271(4) 7_555 1_555 6_545 + O1 O1 O1 77.066(16) 7_455 1_555 7_555 + O1 O1 O1 127.728(10) 7_455 1_555 6_545 + O1 O1 O1 130.19149(2) 7_455 1_555 8_555 + O1 O1 O1 78.518(10) 7_455 1_555 8_445 + O1 O1 O1 130.19149(2) 7_455 1_555 8_545 + O1 O1 O1 78.518(10) 7_455 1_555 8_455 + O1 O1 O1 59.914(9) 7_455 1_555 13_545 + O1 O1 O1 59.914(9) 7_455 1_555 13_555 + O1 O1 Ti1 38.533(8) 7_455 1_555 1_555 + O1 O1 Ti1 99.271(4) 7_455 1_555 6_555 + O1 O1 Ti1 99.271(4) 7_455 1_555 6_545 + O1 O1 O1 127.728(10) 6_555 1_555 7_455 + O1 O1 O1 127.728(10) 6_555 1_555 7_555 + O1 O1 O1 77.066(16) 6_555 1_555 6_545 + O1 O1 O1 49.80851(2) 6_555 1_555 8_555 + O1 O1 O1 101.482(10) 6_555 1_555 8_445 + O1 O1 O1 101.482(10) 6_555 1_555 8_545 + O1 O1 O1 49.80851(2) 6_555 1_555 8_455 + O1 O1 O1 168.38748(7) 6_555 1_555 13_545 + O1 O1 O1 91.322(16) 6_555 1_555 13_555 + O1 O1 Ti1 141.467(8) 6_555 1_555 1_555 + O1 O1 Ti1 39.582(5) 6_555 1_555 6_555 + O1 O1 Ti1 116.648(11) 6_555 1_555 6_545 +####### End powder crystal structure ####### + + +####### Begin powder crystal structure ####### +data_Rutile_30002 +_audit_dataset.id 3eb54f2e-5c48-4748-89f2-6d417efd205c + +_pd_phase.id Rutile_30002 +_pd_phase.name Rutile +_model.id Rutile_30002 +_structure.id Rutile_30002 +_space_group.id Rutile_30002 +_model.structure_id Rutile_30002 +_structure.diffrn_id 100C +_structure.space_group_id Rutile_30002 + +_cell.length_a 4.5991(10) +_cell.length_b 4.5991(10) +_cell.length_c 2.9617(10) +_cell.angle_alpha 90 +_cell.angle_beta 90 +_cell.angle_gamma 90 +_cell.volume 62.64(3) +_cell.formula_units_Z 2 +_chemical_formula.weight 79.8658 +_chemical_formula.sum +;O2 Ti +; +_pd_phase.density_diffrn 4.234(2) +_pd_phase.atten_coef_mu_calc 52.60(3) +_pd_phase.mass_atten_coef_mu_calc 124.239925 +_cell_measurement.theta_min 10 +_cell_measurement.theta_max 55.002982 +_space_group.crystal_system tetragonal +_space_group.name_H-M_alt +;P_42/m_n_m +; +loop_ + _space_group_symop.id + _space_group_symop.operation_xyz + 1 'x, y, z ' + 2 '-x, -y, z ' + 3 '-x+1/2, y+1/2, -z+1/2 ' + 4 '-x+1/2, y+1/2, z+1/2 ' + 5 '-y, -x, -z ' + 6 '-y, -x, z ' + 7 '-y+1/2, x+1/2, -z+1/2 ' + 8 '-y+1/2, x+1/2, z+1/2 ' + 9 'y, x, -z ' + 10 'y, x, z ' + 11 'y+1/2, -x+1/2, -z+1/2 ' + 12 'y+1/2, -x+1/2, z+1/2 ' + 13 'x, y, -z ' + 14 '-x, -y, -z ' + 15 'x+1/2, -y+1/2, -z+1/2 ' + 16 'x+1/2, -y+1/2, z+1/2 ' +loop_ + _atom_site.label + _atom_site.type_symbol + _atom_site.site_symmetry_multiplicity + _atom_site.fract_x + _atom_site.fract_y + _atom_site.fract_z + _atom_site.occupancy + _atom_site.B_iso_or_equiv + Ti1 Ti+4 2 0 0 0 1 0.63(6) + O1 O-2 4 0.30499 0.30499 0 1 1.43(13) +loop_ + _geom_bond_atom_site_label_1 + _geom_bond_atom_site_label_2 + _geom_bond_distance + _geom_bond_site_symmetry_1 + _geom_bond_site_symmetry_2 + Ti1 O1 1.9498(4) 1_555 3_544 + Ti1 O1 1.9498(4) 1_555 11_454 + Ti1 O1 1.9498(4) 1_555 11_455 + Ti1 O1 1.9498(4) 1_555 3_545 + Ti1 O1 1.9837(4) 1_555 1_555 + Ti1 O1 1.9837(4) 1_555 2_555 + Ti1 Ti1 2.9617(10) 1_555 1_554 + Ti1 Ti1 2.9617(10) 1_555 1_556 + O1 Ti1 1.9498(4) 1_555 3_554 + O1 Ti1 1.9498(4) 1_555 3_555 + O1 Ti1 1.9837(4) 1_555 1_555 + O1 O1 2.5367(6) 1_555 2_665 + O1 O1 2.7815(5) 1_555 11_554 + O1 O1 2.7815(5) 1_555 3_554 + O1 O1 2.7815(5) 1_555 3_545 + O1 O1 2.7815(5) 1_555 11_455 + O1 O1 2.7815(5) 1_555 11_555 + O1 O1 2.7815(5) 1_555 3_555 + O1 O1 2.7815(5) 1_555 3_544 + O1 O1 2.7815(5) 1_555 11_454 + O1 O1 2.9617(10) 1_555 1_556 + O1 O1 2.9617(10) 1_555 1_554 + loop_ + _geom_angle_atom_site_label_1 + _geom_angle_atom_site_label_2 + _geom_angle_atom_site_label_3 + _geom_angle + _geom_angle_site_symmetry_1 + _geom_angle_site_symmetry_2 + _geom_angle_site_symmetry_3 + O1 Ti1 O1 81.16(2) 11_454 1_555 3_544 + O1 Ti1 O1 98.84(2) 11_455 1_555 11_454 + O1 Ti1 O1 180.00000(8) 11_455 1_555 3_544 + O1 Ti1 O1 81.16(2) 3_545 1_555 11_455 + O1 Ti1 O1 180.00000(8) 3_545 1_555 11_454 + O1 Ti1 O1 98.84(2) 3_545 1_555 3_544 + O1 Ti1 O1 90.0000000000000(14) 1_555 1_555 3_545 + O1 Ti1 O1 90.000 1_555 1_555 11_455 + O1 Ti1 O1 90.000 1_555 1_555 11_454 + O1 Ti1 O1 90.0000000000002(14) 1_555 1_555 3_544 + O1 Ti1 O1 180.000 2_555 1_555 1_555 + O1 Ti1 O1 90.000 2_555 1_555 3_545 + O1 Ti1 O1 90.000 2_555 1_555 11_455 + O1 Ti1 O1 90.000 2_555 1_555 11_454 + O1 Ti1 O1 90.000 2_555 1_555 3_544 + Ti1 Ti1 O1 90.000 1_554 1_555 2_555 + Ti1 Ti1 O1 90.000 1_554 1_555 1_555 + Ti1 Ti1 O1 139.420(11) 1_554 1_555 3_545 + Ti1 Ti1 O1 139.420(11) 1_554 1_555 11_455 + Ti1 Ti1 O1 40.580(11) 1_554 1_555 11_454 + Ti1 Ti1 O1 40.580(11) 1_554 1_555 3_544 + Ti1 Ti1 Ti1 180.000 1_556 1_555 1_554 + Ti1 Ti1 O1 90.000 1_556 1_555 2_555 + Ti1 Ti1 O1 90.000 1_556 1_555 1_555 + Ti1 Ti1 O1 40.580(11) 1_556 1_555 3_545 + Ti1 Ti1 O1 40.580(11) 1_556 1_555 11_455 + Ti1 Ti1 O1 139.420(11) 1_556 1_555 11_454 + Ti1 Ti1 O1 139.420(11) 1_556 1_555 3_544 + Ti1 O1 Ti1 98.84(2) 3_555 1_555 3_554 + Ti1 O1 Ti1 130.580(11) 1_555 1_555 3_555 + Ti1 O1 Ti1 130.580(11) 1_555 1_555 3_554 + O1 O1 Ti1 180.000 2_665 1_555 1_555 + O1 O1 Ti1 49.420(11) 2_665 1_555 3_555 + O1 O1 Ti1 49.420(11) 2_665 1_555 3_554 + O1 O1 O1 62.871(3) 11_554 1_555 2_665 + O1 O1 Ti1 117.129(3) 11_554 1_555 1_555 + O1 O1 Ti1 96.184(16) 11_554 1_555 3_555 + O1 O1 Ti1 45.494(7) 11_554 1_555 3_554 + O1 O1 O1 90.987(13) 3_554 1_555 11_554 + O1 O1 O1 62.871(3) 3_554 1_555 2_665 + O1 O1 Ti1 117.129(3) 3_554 1_555 1_555 + O1 O1 Ti1 96.184(16) 3_554 1_555 3_555 + O1 O1 Ti1 45.494(7) 3_554 1_555 3_554 + O1 O1 O1 159.045(2) 3_545 1_555 3_554 + O1 O1 O1 106.466(10) 3_545 1_555 11_554 + O1 O1 O1 135.494(7) 3_545 1_555 2_665 + O1 O1 Ti1 44.506(7) 3_545 1_555 1_555 + O1 O1 Ti1 93.42(2) 3_545 1_555 3_555 + O1 O1 Ti1 150.260(3) 3_545 1_555 3_554 + O1 O1 O1 54.259(7) 11_455 1_555 3_545 + O1 O1 O1 106.466(10) 11_455 1_555 3_554 + O1 O1 O1 159.045(2) 11_455 1_555 11_554 + O1 O1 O1 135.494(7) 11_455 1_555 2_665 + O1 O1 Ti1 44.506(7) 11_455 1_555 1_555 + O1 O1 Ti1 93.42(2) 11_455 1_555 3_555 + O1 O1 Ti1 150.260(3) 11_455 1_555 3_554 + O1 O1 O1 111.529(19) 11_555 1_555 11_455 + O1 O1 O1 73.534(10) 11_555 1_555 3_545 + O1 O1 O1 125.741(7) 11_555 1_555 3_554 + O1 O1 O1 64.34(2) 11_555 1_555 11_554 + O1 O1 O1 62.871(3) 11_555 1_555 2_665 + O1 O1 Ti1 117.129(3) 11_555 1_555 1_555 + O1 O1 Ti1 45.494(7) 11_555 1_555 3_555 + O1 O1 Ti1 96.184(16) 11_555 1_555 3_554 + O1 O1 O1 90.987(13) 3_555 1_555 11_555 + O1 O1 O1 73.534(10) 3_555 1_555 11_455 + O1 O1 O1 111.529(19) 3_555 1_555 3_545 + O1 O1 O1 64.34(2) 3_555 1_555 3_554 + O1 O1 O1 125.741(7) 3_555 1_555 11_554 + O1 O1 O1 62.871(3) 3_555 1_555 2_665 + O1 O1 Ti1 117.129(3) 3_555 1_555 1_555 + O1 O1 Ti1 45.494(7) 3_555 1_555 3_555 + O1 O1 Ti1 96.184(16) 3_555 1_555 3_554 + O1 O1 O1 159.045(2) 3_544 1_555 3_555 + O1 O1 O1 106.466(10) 3_544 1_555 11_555 + O1 O1 O1 89.013(13) 3_544 1_555 11_455 + O1 O1 O1 64.34(2) 3_544 1_555 3_545 + O1 O1 O1 111.529(19) 3_544 1_555 3_554 + O1 O1 O1 73.534(10) 3_544 1_555 11_554 + O1 O1 O1 135.494(7) 3_544 1_555 2_665 + O1 O1 Ti1 44.506(7) 3_544 1_555 1_555 + O1 O1 Ti1 150.260(3) 3_544 1_555 3_555 + O1 O1 Ti1 93.42(2) 3_544 1_555 3_554 + O1 O1 O1 54.259(7) 11_454 1_555 3_544 + O1 O1 O1 106.466(10) 11_454 1_555 3_555 + O1 O1 O1 159.045(2) 11_454 1_555 11_555 + O1 O1 O1 64.34(2) 11_454 1_555 11_455 + O1 O1 O1 89.013(13) 11_454 1_555 3_545 + O1 O1 O1 73.534(10) 11_454 1_555 3_554 + O1 O1 O1 111.529(19) 11_454 1_555 11_554 + O1 O1 O1 135.494(7) 11_454 1_555 2_665 + O1 O1 Ti1 44.506(7) 11_454 1_555 1_555 + O1 O1 Ti1 150.260(3) 11_454 1_555 3_555 + O1 O1 Ti1 93.42(2) 11_454 1_555 3_554 + O1 O1 O1 122.168(10) 1_556 1_555 11_454 + O1 O1 O1 122.168(10) 1_556 1_555 3_544 + O1 O1 O1 57.832(10) 1_556 1_555 3_555 + O1 O1 O1 57.832(10) 1_556 1_555 11_555 + O1 O1 O1 57.832(10) 1_556 1_555 11_455 + O1 O1 O1 57.832(10) 1_556 1_555 3_545 + O1 O1 O1 122.168(10) 1_556 1_555 3_554 + O1 O1 O1 122.168(10) 1_556 1_555 11_554 + O1 O1 O1 90.000 1_556 1_555 2_665 + O1 O1 Ti1 90.000 1_556 1_555 1_555 + O1 O1 Ti1 40.580(11) 1_556 1_555 3_555 + O1 O1 Ti1 139.420(11) 1_556 1_555 3_554 + O1 O1 O1 180.000 1_554 1_555 1_556 + O1 O1 O1 57.832(10) 1_554 1_555 11_454 + O1 O1 O1 57.832(10) 1_554 1_555 3_544 + O1 O1 O1 122.168(10) 1_554 1_555 3_555 + O1 O1 O1 122.168(10) 1_554 1_555 11_555 + O1 O1 O1 122.168(10) 1_554 1_555 11_455 + O1 O1 O1 122.168(10) 1_554 1_555 3_545 + O1 O1 O1 57.832(10) 1_554 1_555 3_554 + O1 O1 O1 57.832(10) 1_554 1_555 11_554 + O1 O1 O1 90.000 1_554 1_555 2_665 + O1 O1 Ti1 90.000 1_554 1_555 1_555 + O1 O1 Ti1 139.420(11) 1_554 1_555 3_555 + O1 O1 Ti1 40.580(11) 1_554 1_555 3_554 +####### End powder crystal structure ####### + + +####### Begin phase and diffractogram information ####### +data_Anatase_30002_degaussa_raw_03 +_audit_dataset.id 3eb54f2e-5c48-4748-89f2-6d417efd205c +_pd_phase.id Anatase_30002 +_pd_diffractogram.id degaussa_raw_03 +_pd_phase_mass.percent 87.6(4) +loop_ +_refln.id +_refln.index_h +_refln.index_k +_refln.index_l +_refln.d_spacing +_refln.wavelength_id +_refln.F_squared_calc +_refln.F_squared_meas +004 0 0 4 2.378543 0 5.510543 5.454269 +008 0 0 8 1.189272 0 0.744220 0.752729 +101 1 0 1 3.519644 0 11.110943 11.202387 +103 1 0 3 2.431782 0 1.458284 1.447179 +105 1 0 5 1.700394 0 10.530015 10.477317 +107 1 0 7 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15.000000 0.066667 18.290031 11.853933 + 6180 108.123710 108.099394 20.000000 0.050000 18.173620 11.862731 + 6181 108.137969 108.113658 19.000000 0.052632 18.064730 11.871545 + 6182 108.152229 108.127921 13.000000 0.076923 17.963415 11.880375 + 6183 108.166488 108.142185 15.000000 0.066667 17.869705 11.889221 + 6184 108.180748 108.156449 19.000000 0.052632 17.783607 11.898083 + 6185 108.195007 108.170712 25.000000 0.040000 17.705110 11.906962 + 6186 108.209267 108.184976 21.000000 0.047619 17.634188 11.915856 + 6187 108.223526 108.199240 13.000000 0.076923 17.570803 11.924767 + 6188 108.237786 108.213503 17.000000 0.058824 17.514906 11.933694 + 6189 108.252045 108.227767 12.000000 0.083333 17.466439 11.942637 + 6190 108.266305 108.242031 15.000000 0.066667 17.425335 11.951596 + 6191 108.280564 108.256294 26.000000 0.038462 17.391523 11.960571 + 6192 108.294824 108.270558 13.000000 0.076923 17.364927 11.969563 + 6193 108.309083 108.284822 21.000000 0.047619 17.345468 11.978571 + 6194 108.323343 108.299086 12.000000 0.083333 17.333077 11.987595 + 6195 108.337602 108.313349 17.000000 0.058824 17.327660 11.996636 + 6196 108.351862 108.327613 15.000000 0.066667 17.329102 12.005692 + 6197 108.366121 108.341877 18.000000 0.055556 17.337292 12.014765 + 6198 108.380381 108.356140 17.000000 0.058824 17.352109 12.023855 + 6199 108.394640 108.370404 18.000000 0.055556 17.373425 12.032960 + 6200 108.408900 108.384668 17.000000 0.058824 17.401099 12.042082 + 6201 108.423159 108.398931 27.000000 0.037037 17.434973 12.051221 + 6202 108.437419 108.413195 16.000000 0.062500 17.474873 12.060375 + 6203 108.451678 108.427459 12.000000 0.083333 17.520605 12.069546 + 6204 108.465938 108.441722 20.000000 0.050000 17.571952 12.078734 + 6205 108.480197 108.455986 17.000000 0.058824 17.628672 12.087937 + 6206 108.494457 108.470250 16.000000 0.062500 17.690494 12.097158 + 6207 108.508716 108.484513 18.000000 0.055556 17.757114 12.106394 + 6208 108.522976 108.498777 19.000000 0.052632 17.828196 12.115647 + 6209 108.537235 108.513041 18.000000 0.055556 17.903363 12.124917 + 6210 108.551495 108.527304 27.000000 0.037037 17.982200 12.134203 + 6211 108.565754 108.541568 23.000000 0.043478 18.064252 12.143505 + 6212 108.580014 108.555832 18.000000 0.055556 18.149018 12.152824 + 6213 108.594273 108.570095 12.000000 0.083333 18.235955 12.162160 + 6214 108.608533 108.584359 19.000000 0.052632 18.324476 12.171512 + 6215 108.622792 108.598623 14.000000 0.071429 18.413954 12.180880 + 6216 108.637052 108.612887 22.000000 0.045455 18.503725 12.190265 + 6217 108.651311 108.627150 17.000000 0.058824 18.593091 12.199667 + 6218 108.665571 108.641414 18.000000 0.055556 18.681326 12.209085 + 6219 108.679830 108.655678 27.000000 0.037037 18.767690 12.218520 + 6220 108.694090 108.669941 22.000000 0.045455 18.851432 12.227971 + 6221 108.708349 108.684205 25.000000 0.040000 18.931804 12.237439 + 6222 108.722609 108.698469 14.000000 0.071429 19.008078 12.246923 + 6223 108.736868 108.712732 24.000000 0.041667 19.079553 12.256424 + 6224 108.751128 108.726996 15.000000 0.066667 19.145576 12.265942 + 6225 108.765387 108.741260 23.000000 0.043478 19.205552 12.275477 + 6226 108.779647 108.755523 21.000000 0.047619 19.258961 12.285028 + 6227 108.793906 108.769787 16.000000 0.062500 19.305370 12.294596 + 6228 108.808166 108.784051 24.000000 0.041667 19.344440 12.304180 + 6229 108.822425 108.798315 22.000000 0.045455 19.375941 12.313781 + 6230 108.836685 108.812578 17.000000 0.058824 19.399750 12.323399 + 6231 108.850944 108.826842 20.000000 0.050000 19.415858 12.333034 + 6232 108.865204 108.841106 19.000000 0.052632 19.424361 12.342685 + 6233 108.879463 108.855369 11.000000 0.090909 19.425456 12.352353 + 6234 108.893723 108.869633 23.000000 0.043478 19.419435 12.362038 + 6235 108.907982 108.883897 24.000000 0.041667 19.406666 12.371740 + 6236 108.922242 108.898160 16.000000 0.062500 19.387583 12.381458 + 6237 108.936501 108.912424 30.000000 0.033333 19.362664 12.391194 + 6238 108.950761 108.926688 14.000000 0.071429 19.332417 12.400946 + 6239 108.965020 108.940951 19.000000 0.052632 19.297359 12.410715 + 6240 108.979280 108.955215 24.000000 0.041667 19.257997 12.420501 + 6241 108.993539 108.969479 17.000000 0.058824 19.214817 12.430303 + 6242 109.007799 108.983743 25.000000 0.040000 19.168265 12.440123 + 6243 109.022058 108.998006 23.000000 0.043478 19.118736 12.449959 + 6244 109.036318 109.012270 17.000000 0.058824 19.066570 12.459813 + 6245 109.050577 109.026534 15.000000 0.066667 19.012050 12.469683 + 6246 109.064837 109.040797 26.000000 0.038462 18.955375 12.479570 + 6247 109.079096 109.055061 22.000000 0.045455 18.896661 12.489474 + 6248 109.093356 109.069325 12.000000 0.083333 18.835958 12.499395 + 6249 109.107615 109.083588 19.000000 0.052632 18.773254 12.509333 + 6250 109.121875 109.097852 27.000000 0.037037 18.708480 12.519288 + 6251 109.136134 109.112116 15.000000 0.066667 18.641514 12.529261 + 6252 109.150394 109.126380 22.000000 0.045455 18.572201 12.539250 + 6253 109.164653 109.140643 16.000000 0.062500 18.500359 12.549256 + 6254 109.178913 109.154907 21.000000 0.047619 18.425801 12.559279 + 6255 109.193172 109.169171 14.000000 0.071429 18.348350 12.569319 + 6256 109.207432 109.183434 12.000000 0.083333 18.267856 12.579376 + 6257 109.221691 109.197698 19.000000 0.052632 18.184215 12.589450 + 6258 109.235951 109.211962 18.000000 0.055556 18.097388 12.599542 + 6259 109.250210 109.226225 19.000000 0.052632 18.007406 12.609650 + 6260 109.264470 109.240489 9.000000 0.111111 17.914387 12.619776 + 6261 109.278729 109.254753 20.000000 0.050000 17.818530 12.629918 + 6262 109.292989 109.269017 21.000000 0.047619 17.720117 12.640078 + 6263 109.307248 109.283280 11.000000 0.090909 17.619497 12.650255 + 6264 109.321508 109.297544 13.000000 0.076923 17.517076 12.660449 + 6265 109.335767 109.311808 25.000000 0.040000 17.413300 12.670661 + 6266 109.350027 109.326071 18.000000 0.055556 17.308633 12.680889 + 6267 109.364286 109.340335 13.000000 0.076923 17.203543 12.691135 + 6268 109.378546 109.354599 14.000000 0.071429 17.098485 12.701398 + 6269 109.392805 109.368863 14.000000 0.071429 16.993894 12.711678 + 6270 109.407065 109.383126 21.000000 0.047619 16.890169 12.721976 + 6271 109.421324 109.397390 23.000000 0.043478 16.787675 12.732290 + 6272 109.435584 109.411654 7.000000 0.142857 16.686733 12.742622 + 6273 109.449843 109.425917 14.000000 0.071429 16.587622 12.752971 + 6274 109.464103 109.440181 18.000000 0.055556 16.490576 12.763338 + 6275 109.478362 109.454445 18.000000 0.055556 16.395788 12.773722 + 6276 109.492622 109.468708 19.000000 0.052632 16.303407 12.784123 + 6277 109.506881 109.482972 20.000000 0.050000 16.213543 12.794541 + 6278 109.521141 109.497236 17.000000 0.058824 16.126268 12.804977 + 6279 109.535400 109.511500 12.000000 0.083333 16.041617 12.815431 + 6280 109.549660 109.525763 12.000000 0.083333 15.959594 12.825901 + 6281 109.563919 109.540027 13.000000 0.076923 15.880177 12.836389 + 6282 109.578179 109.554291 15.000000 0.066667 15.803317 12.846895 + 6283 109.592438 109.568554 24.000000 0.041667 15.728952 12.857417 + 6284 109.606698 109.582818 18.000000 0.055556 15.657008 12.867958 + 6285 109.620957 109.597082 18.000000 0.055556 15.587415 12.878515 + 6286 109.635217 109.611346 15.000000 0.066667 15.520093 12.889090 + 6287 109.649476 109.625609 8.000000 0.125000 15.454960 12.899683 + 6288 109.663736 109.639873 8.000000 0.125000 15.391953 12.910293 + 6289 109.677995 109.654137 7.000000 0.142857 15.331023 12.920921 + 6290 109.692255 109.668400 24.000000 0.041667 15.272139 12.931566 + 6291 109.706514 109.682664 12.000000 0.083333 15.215306 12.942228 + 6292 109.720774 109.696928 17.000000 0.058824 15.160586 12.952909 + 6293 109.735033 109.711192 19.000000 0.052632 15.108028 12.963606 + 6294 109.749293 109.725455 13.000000 0.076923 15.057597 12.974322 + 6295 109.763552 109.739719 11.000000 0.090909 15.009252 12.985054 + 6296 109.777812 109.753983 21.000000 0.047619 14.962978 12.995805 + 6297 109.792071 109.768246 20.000000 0.050000 14.918759 13.006573 + 6298 109.806331 109.782510 11.000000 0.090909 14.876573 13.017359 + 6299 109.820590 109.796774 15.000000 0.066667 14.836385 13.028162 + 6300 109.834850 109.811038 10.000000 0.100000 14.798156 13.038983 + 6301 109.849109 109.825301 12.000000 0.083333 14.761839 13.049821 + 6302 109.863369 109.839565 10.000000 0.100000 14.727385 13.060678 + 6303 109.877628 109.853829 13.000000 0.076923 14.694733 13.071552 + 6304 109.891888 109.868093 13.000000 0.076923 14.663815 13.082443 + 6305 109.906147 109.882356 10.000000 0.100000 14.634564 13.093353 + 6306 109.920407 109.896620 19.000000 0.052632 14.606914 13.104280 + 6307 109.934666 109.910884 13.000000 0.076923 14.580798 13.115225 + 6308 109.948926 109.925147 15.000000 0.066667 14.556151 13.126187 + 6309 109.963185 109.939411 17.000000 0.058824 14.532908 13.137167 + 6310 109.977445 109.953675 10.000000 0.100000 14.511008 13.148166 + 6311 109.991704 109.967939 15.000000 0.066667 14.490389 13.159181 + 6312 110.005964 109.982202 16.000000 0.062500 14.470992 13.170215 +####### End powder diffraction data ####### + + +####### Begin wavelength information ####### +data_degaussa_raw_04_wavelength +_audit_dataset.id 3eb54f2e-5c48-4748-89f2-6d417efd205c +_diffrn_radiation.id big_tube +_diffrn_radiation.probe x-ray +loop_ +_diffrn_radiation_wavelength.id +_diffrn_radiation_wavelength.wt +_diffrn_radiation_wavelength.value +0 0.5691000 1.5405960 +1 0.0159000 1.5347530 +2 0.0762000 1.5410580 +3 0.2517000 1.5444100 +4 0.0871000 1.5447210 +_diffrn_source.current 40 +_diffrn_source.device tube +_diffrn_source.power 1600 +_diffrn_source.voltage 40 +_diffrn_source.target Cu +####### End wavelength information ####### + +####### Begin instrument information ####### +data_degaussa_raw_04_instrument +_audit_dataset.id 3eb54f2e-5c48-4748-89f2-6d417efd205c +_pd_instr.id INST +_pd_instr.radiation_id big_tube +_pd_instr.cons_illum_flag no +_pd_instr.divg_eq_mono_spec 0.6 +_pd_instr.detector_circle_radius 250 +_pd_instr.geometry Bragg-Brentano +_pd_instr.soller_ax_mono_spec 4 + +_pd_instr_detector.id A +_pd_instr_detector.instr_id INST +_pd_instr.divg_eq_spec_detc 6.84 +_pd_instr.soller_ax_spec_detc 4 +####### End instrument information ####### + +####### Begin preferred orientation information ####### +data_Rutile_40003_degaussa_raw_04_preferred_orientation +_audit_dataset.id 3eb54f2e-5c48-4748-89f2-6d417efd205c +_pd_phase.id Rutile_40003 +_pd_diffractogram.id degaussa_raw_04 +_pd_pref_orient.geom srefln +loop_ +_pd_pref_orient_March_Dollase.id +_pd_pref_orient_March_Dollase.hkl +_pd_pref_orient_March_Dollase.r +0 [ 1 1 0 ] 0.98(3) +####### End preferred orientation information ####### + +####### Begin powder crystal structure ####### +data_Anatase_40003 +_audit_dataset.id 3eb54f2e-5c48-4748-89f2-6d417efd205c + +_pd_phase.id Anatase_40003 +_pd_phase.name Anatase +_model.id Anatase_40003 +_structure.id ana_STR__04 +_space_group.id I_41/a_m_d_S +_model.structure_id ana_STR__04 +_structure.diffrn_id 150C +_structure.space_group_id I_41/a_m_d_S + +_cell.length_a 3.7888(8) +_cell.length_b 3.7888(8) +_cell.length_c 9.517(2) +_cell.angle_alpha 90 +_cell.angle_beta 90 +_cell.angle_gamma 90 +_cell.volume 136.62(6) +_cell.formula_units_Z 2 +_chemical_formula.weight 159.7316 +_chemical_formula.sum +;O2 Ti +; +_pd_phase.density_diffrn 3.8830(18) +_pd_phase.atten_coef_mu_calc 48.24(2) +_pd_phase.mass_atten_coef_mu_calc 124.239925 +_cell_measurement.theta_min 10 +_cell_measurement.theta_max 55.002982 +_space_group.crystal_system tetragonal +_space_group.name_H-M_alt +;I_41/a_m_d_S +; +loop_ + _space_group_symop.id + _space_group_symop.operation_xyz + 1 'x, y, z ' + 2 '-x, y, z ' + 3 '-x+1/2, -y+1/2, z+1/2 ' + 4 '-x+1/2, y, -z-1/4 ' + 5 '-y, -x, -z ' + 6 '-y, x+1/2, z+1/4 ' + 7 '-y+1/2, -x, z-1/4 ' + 8 '-y+1/2, x+1/2, -z+1/2 ' + 9 'y, -x, -z ' + 10 'y, x+1/2, z+1/4 ' + 11 'y+1/2, -x, z-1/4 ' + 12 'y+1/2, x+1/2, -z+1/2 ' + 13 'x, -y+1/2, -z+1/4 ' + 14 '-x, -y+1/2, -z+1/4 ' + 15 'x+1/2, -y+1/2, z+1/2 ' + 16 'x+1/2, y, -z-1/4 ' + 17 'x+1/2, y+1/2, z+1/2 ' + 18 '-x+1/2, y+1/2, z+1/2 ' + 19 '-x, -y, z ' + 20 '-x, y+1/2, -z+1/4 ' + 21 '-y+1/2, -x+1/2, -z+1/2 ' + 22 '-y+1/2, x, z-1/4 ' + 23 '-y, -x+1/2, z+1/4 ' + 24 '-y, x, -z ' + 25 'y+1/2, -x+1/2, -z+1/2 ' + 26 'y+1/2, x, z-1/4 ' + 27 'y, -x+1/2, z+1/4 ' + 28 'y, x, -z ' + 29 'x+1/2, -y, -z-1/4 ' + 30 '-x+1/2, -y, -z-1/4 ' + 31 'x, -y, z ' + 32 'x, y+1/2, -z+1/4 ' +loop_ + _atom_site.label + _atom_site.type_symbol + _atom_site.site_symmetry_multiplicity + _atom_site.fract_x + _atom_site.fract_y + _atom_site.fract_z + _atom_site.occupancy + _atom_site.B_iso_or_equiv + Ti1 Ti+4 4 0 0 0 1 0.75(6) + O1 O-2 8 0 0 0.2081 1 1.48(14) +loop_ + _geom_bond_atom_site_label_1 + _geom_bond_atom_site_label_2 + _geom_bond_distance + _geom_bond_site_symmetry_1 + _geom_bond_site_symmetry_2 + Ti1 O1 1.9359(4) 1_555 13_545 + Ti1 O1 1.9359(4) 1_555 7_555 + Ti1 O1 1.9359(4) 1_555 13_555 + Ti1 O1 1.9359(4) 1_555 7_455 + Ti1 O1 1.9804(4) 1_555 5_555 + Ti1 O1 1.9804(4) 1_555 1_555 + Ti1 Ti1 3.0413(5) 1_555 6_545 + Ti1 Ti1 3.0413(5) 1_555 4_555 + Ti1 Ti1 3.0413(5) 1_555 6_555 + Ti1 Ti1 3.0413(5) 1_555 4_455 + O1 Ti1 1.9359(4) 1_555 6_545 + O1 Ti1 1.9359(4) 1_555 6_555 + O1 Ti1 1.9804(4) 1_555 1_555 + O1 O1 2.4679(4) 1_555 13_555 + O1 O1 2.4679(4) 1_555 13_545 + O1 O1 2.7953(5) 1_555 8_545 + O1 O1 2.7953(5) 1_555 8_455 + O1 O1 2.7953(5) 1_555 8_445 + O1 O1 2.7953(5) 1_555 8_555 + O1 O1 3.0413(5) 1_555 6_545 + O1 O1 3.0413(5) 1_555 7_555 + O1 O1 3.0413(5) 1_555 7_455 + O1 O1 3.0413(5) 1_555 6_555 + loop_ + _geom_angle_atom_site_label_1 + _geom_angle_atom_site_label_2 + _geom_angle_atom_site_label_3 + _geom_angle + _geom_angle_site_symmetry_1 + _geom_angle_site_symmetry_2 + _geom_angle_site_symmetry_3 + O1 Ti1 O1 92.4316(14) 7_555 1_555 13_545 + O1 Ti1 O1 92.4316(14) 13_555 1_555 7_555 + O1 Ti1 O1 156.227(7) 13_555 1_555 13_545 + O1 Ti1 O1 92.4316(14) 7_455 1_555 13_555 + O1 Ti1 O1 156.227(7) 7_455 1_555 7_555 + O1 Ti1 O1 92.4316(14) 7_455 1_555 13_545 + O1 Ti1 O1 78.113(3) 5_555 1_555 7_455 + O1 Ti1 O1 101.887(3) 5_555 1_555 13_555 + O1 Ti1 O1 78.113(3) 5_555 1_555 7_555 + O1 Ti1 O1 101.887(3) 5_555 1_555 13_545 + O1 Ti1 O1 180.000 1_555 1_555 5_555 + O1 Ti1 O1 101.887(3) 1_555 1_555 7_455 + O1 Ti1 O1 78.113(3) 1_555 1_555 13_555 + O1 Ti1 O1 101.887(3) 1_555 1_555 7_555 + O1 Ti1 O1 78.113(3) 1_555 1_555 13_545 + Ti1 Ti1 O1 38.528(8) 6_545 1_555 1_555 + Ti1 Ti1 O1 141.472(8) 6_545 1_555 5_555 + Ti1 Ti1 O1 99.273(4) 6_545 1_555 7_455 + Ti1 Ti1 O1 116.642(12) 6_545 1_555 13_555 + Ti1 Ti1 O1 99.273(4) 6_545 1_555 7_555 + Ti1 Ti1 O1 39.585(5) 6_545 1_555 13_545 + Ti1 Ti1 Ti1 127.734(10) 4_555 1_555 6_545 + Ti1 Ti1 O1 141.472(8) 4_555 1_555 1_555 + Ti1 Ti1 O1 38.528(8) 4_555 1_555 5_555 + Ti1 Ti1 O1 116.642(12) 4_555 1_555 7_455 + Ti1 Ti1 O1 99.273(4) 4_555 1_555 13_555 + Ti1 Ti1 O1 39.585(5) 4_555 1_555 7_555 + Ti1 Ti1 O1 99.273(4) 4_555 1_555 13_545 + Ti1 Ti1 Ti1 127.734(10) 6_555 1_555 4_555 + Ti1 Ti1 Ti1 77.057(17) 6_555 1_555 6_545 + Ti1 Ti1 O1 38.528(8) 6_555 1_555 1_555 + Ti1 Ti1 O1 141.472(8) 6_555 1_555 5_555 + Ti1 Ti1 O1 99.273(4) 6_555 1_555 7_455 + Ti1 Ti1 O1 39.585(5) 6_555 1_555 13_555 + Ti1 Ti1 O1 99.273(4) 6_555 1_555 7_555 + Ti1 Ti1 O1 116.642(12) 6_555 1_555 13_545 + Ti1 Ti1 Ti1 127.734(10) 4_455 1_555 6_555 + Ti1 Ti1 Ti1 77.057(17) 4_455 1_555 4_555 + Ti1 Ti1 Ti1 127.734(10) 4_455 1_555 6_545 + Ti1 Ti1 O1 141.472(8) 4_455 1_555 1_555 + Ti1 Ti1 O1 38.528(8) 4_455 1_555 5_555 + Ti1 Ti1 O1 39.585(5) 4_455 1_555 7_455 + Ti1 Ti1 O1 99.273(4) 4_455 1_555 13_555 + Ti1 Ti1 O1 116.642(12) 4_455 1_555 7_555 + Ti1 Ti1 O1 99.273(4) 4_455 1_555 13_545 + Ti1 O1 Ti1 156.227(7) 6_555 1_555 6_545 + Ti1 O1 Ti1 101.887(3) 1_555 1_555 6_555 + Ti1 O1 Ti1 101.887(3) 1_555 1_555 6_545 + O1 O1 Ti1 50.141(8) 13_555 1_555 1_555 + O1 O1 Ti1 51.746(12) 13_555 1_555 6_555 + O1 O1 Ti1 152.027(5) 13_555 1_555 6_545 + O1 O1 O1 100.281(17) 13_545 1_555 13_555 + O1 O1 Ti1 50.141(8) 13_545 1_555 1_555 + O1 O1 Ti1 152.027(5) 13_545 1_555 6_555 + O1 O1 Ti1 51.746(12) 13_545 1_555 6_545 + O1 O1 O1 70.283(10) 8_545 1_555 13_545 + O1 O1 O1 134.6748(5) 8_545 1_555 13_555 + O1 O1 Ti1 106.577(5) 8_545 1_555 1_555 + O1 O1 Ti1 127.187(4) 8_545 1_555 6_555 + O1 O1 Ti1 43.7842(7) 8_545 1_555 6_545 + O1 O1 O1 146.846(9) 8_455 1_555 8_545 + O1 O1 O1 134.6748(5) 8_455 1_555 13_545 + O1 O1 O1 70.283(10) 8_455 1_555 13_555 + O1 O1 Ti1 106.577(5) 8_455 1_555 1_555 + O1 O1 Ti1 43.7842(7) 8_455 1_555 6_555 + O1 O1 Ti1 127.187(4) 8_455 1_555 6_545 + O1 O1 O1 85.331(3) 8_445 1_555 8_455 + O1 O1 O1 85.331(3) 8_445 1_555 8_545 + O1 O1 O1 70.283(10) 8_445 1_555 13_545 + O1 O1 O1 134.6748(5) 8_445 1_555 13_555 + O1 O1 Ti1 106.577(5) 8_445 1_555 1_555 + O1 O1 Ti1 127.187(4) 8_445 1_555 6_555 + O1 O1 Ti1 43.7842(7) 8_445 1_555 6_545 + O1 O1 O1 146.846(9) 8_555 1_555 8_445 + O1 O1 O1 85.331(3) 8_555 1_555 8_455 + O1 O1 O1 85.331(3) 8_555 1_555 8_545 + O1 O1 O1 134.6748(5) 8_555 1_555 13_545 + O1 O1 O1 70.283(10) 8_555 1_555 13_555 + O1 O1 Ti1 106.577(5) 8_555 1_555 1_555 + O1 O1 Ti1 43.7842(7) 8_555 1_555 6_555 + O1 O1 Ti1 127.187(4) 8_555 1_555 6_545 + O1 O1 O1 101.476(10) 6_545 1_555 8_555 + O1 O1 O1 49.80852(2) 6_545 1_555 8_445 + O1 O1 O1 101.476(10) 6_545 1_555 8_455 + O1 O1 O1 49.80852(2) 6_545 1_555 8_545 + O1 O1 O1 91.331(17) 6_545 1_555 13_545 + O1 O1 O1 168.38753(8) 6_545 1_555 13_555 + O1 O1 Ti1 141.472(8) 6_545 1_555 1_555 + O1 O1 Ti1 116.642(12) 6_545 1_555 6_555 + O1 O1 Ti1 39.585(5) 6_545 1_555 6_545 + O1 O1 O1 127.734(10) 7_555 1_555 6_545 + O1 O1 O1 78.524(10) 7_555 1_555 8_555 + O1 O1 O1 130.19148(2) 7_555 1_555 8_445 + O1 O1 O1 130.19148(2) 7_555 1_555 8_455 + O1 O1 O1 78.524(10) 7_555 1_555 8_545 + O1 O1 O1 59.909(10) 7_555 1_555 13_545 + O1 O1 O1 59.909(10) 7_555 1_555 13_555 + O1 O1 Ti1 38.528(8) 7_555 1_555 1_555 + O1 O1 Ti1 99.273(4) 7_555 1_555 6_555 + O1 O1 Ti1 99.273(4) 7_555 1_555 6_545 + O1 O1 O1 77.057(17) 7_455 1_555 7_555 + O1 O1 O1 127.734(10) 7_455 1_555 6_545 + O1 O1 O1 130.19148(2) 7_455 1_555 8_555 + O1 O1 O1 78.524(10) 7_455 1_555 8_445 + O1 O1 O1 78.524(10) 7_455 1_555 8_455 + O1 O1 O1 130.19148(2) 7_455 1_555 8_545 + O1 O1 O1 59.909(10) 7_455 1_555 13_545 + O1 O1 O1 59.909(10) 7_455 1_555 13_555 + O1 O1 Ti1 38.528(8) 7_455 1_555 1_555 + O1 O1 Ti1 99.273(4) 7_455 1_555 6_555 + O1 O1 Ti1 99.273(4) 7_455 1_555 6_545 + O1 O1 O1 127.734(10) 6_555 1_555 7_455 + O1 O1 O1 127.734(10) 6_555 1_555 7_555 + O1 O1 O1 77.057(17) 6_555 1_555 6_545 + O1 O1 O1 49.80852(2) 6_555 1_555 8_555 + O1 O1 O1 101.476(10) 6_555 1_555 8_445 + O1 O1 O1 49.80852(2) 6_555 1_555 8_455 + O1 O1 O1 101.476(10) 6_555 1_555 8_545 + O1 O1 O1 168.38753(8) 6_555 1_555 13_545 + O1 O1 O1 91.331(17) 6_555 1_555 13_555 + O1 O1 Ti1 141.472(8) 6_555 1_555 1_555 + O1 O1 Ti1 39.585(5) 6_555 1_555 6_555 + O1 O1 Ti1 116.642(12) 6_555 1_555 6_545 +####### End powder crystal structure ####### + + +####### Begin powder crystal structure ####### +data_Rutile_40003 +_audit_dataset.id 3eb54f2e-5c48-4748-89f2-6d417efd205c + +_pd_phase.id Rutile_40003 +_pd_phase.name Rutile +_model.id Rutile_40003 +_structure.id Rutile_40003 +_space_group.id Rutile_40003 +_model.structure_id Rutile_40003 +_structure.diffrn_id 150C +_structure.space_group_id Rutile_40003 + +_cell.length_a 4.5991(11) +_cell.length_b 4.5991(11) +_cell.length_c 2.9643(11) +_cell.angle_alpha 90 +_cell.angle_beta 90 +_cell.angle_gamma 90 +_cell.volume 62.70(4) +_cell.formula_units_Z 2 +_chemical_formula.weight 79.8658 +_chemical_formula.sum +;O2 Ti +; +_pd_phase.density_diffrn 4.230(2) +_pd_phase.atten_coef_mu_calc 52.56(3) +_pd_phase.mass_atten_coef_mu_calc 124.239925 +_cell_measurement.theta_min 10 +_cell_measurement.theta_max 55.002982 +_space_group.crystal_system tetragonal +_space_group.name_H-M_alt +;P_42/m_n_m +; +loop_ + _space_group_symop.id + _space_group_symop.operation_xyz + 1 'x, y, z ' + 2 '-x, -y, z ' + 3 '-x+1/2, y+1/2, -z+1/2 ' + 4 '-x+1/2, y+1/2, z+1/2 ' + 5 '-y, -x, -z ' + 6 '-y, -x, z ' + 7 '-y+1/2, x+1/2, -z+1/2 ' + 8 '-y+1/2, x+1/2, z+1/2 ' + 9 'y, x, -z ' + 10 'y, x, z ' + 11 'y+1/2, -x+1/2, -z+1/2 ' + 12 'y+1/2, -x+1/2, z+1/2 ' + 13 'x, y, -z ' + 14 '-x, -y, -z ' + 15 'x+1/2, -y+1/2, -z+1/2 ' + 16 'x+1/2, -y+1/2, z+1/2 ' +loop_ + _atom_site.label + _atom_site.type_symbol + _atom_site.site_symmetry_multiplicity + _atom_site.fract_x + _atom_site.fract_y + _atom_site.fract_z + _atom_site.occupancy + _atom_site.B_iso_or_equiv + Ti1 Ti+4 2 0 0 0 1 0.75(6) + O1 O-2 4 0.30499 0.30499 0 1 1.48(14) +loop_ + _geom_bond_atom_site_label_1 + _geom_bond_atom_site_label_2 + _geom_bond_distance + _geom_bond_site_symmetry_1 + _geom_bond_site_symmetry_2 + Ti1 O1 1.9508(4) 1_555 11_454 + Ti1 O1 1.9508(4) 1_555 3_544 + Ti1 O1 1.9508(4) 1_555 11_455 + Ti1 O1 1.9508(4) 1_555 3_545 + Ti1 O1 1.9837(5) 1_555 1_555 + Ti1 O1 1.9837(5) 1_555 2_555 + Ti1 Ti1 2.9643(11) 1_555 1_554 + Ti1 Ti1 2.9643(11) 1_555 1_556 + O1 Ti1 1.9508(4) 1_555 3_554 + O1 Ti1 1.9508(4) 1_555 3_555 + O1 Ti1 1.9837(5) 1_555 1_555 + O1 O1 2.5368(6) 1_555 2_665 + O1 O1 2.7822(5) 1_555 3_554 + O1 O1 2.7822(5) 1_555 11_554 + O1 O1 2.7822(5) 1_555 3_545 + O1 O1 2.7822(5) 1_555 11_455 + O1 O1 2.7822(5) 1_555 3_555 + O1 O1 2.7822(5) 1_555 11_555 + O1 O1 2.7822(5) 1_555 3_544 + O1 O1 2.7822(5) 1_555 11_454 + O1 O1 2.9643(11) 1_555 1_556 + O1 O1 2.9643(11) 1_555 1_554 + loop_ + _geom_angle_atom_site_label_1 + _geom_angle_atom_site_label_2 + _geom_angle_atom_site_label_3 + _geom_angle + _geom_angle_site_symmetry_1 + _geom_angle_site_symmetry_2 + _geom_angle_site_symmetry_3 + O1 Ti1 O1 81.11(2) 3_544 1_555 11_454 + O1 Ti1 O1 180.000 11_455 1_555 3_544 + O1 Ti1 O1 98.89(2) 11_455 1_555 11_454 + O1 Ti1 O1 81.11(2) 3_545 1_555 11_455 + O1 Ti1 O1 98.89(2) 3_545 1_555 3_544 + O1 Ti1 O1 180.00000(9) 3_545 1_555 11_454 + O1 Ti1 O1 90.000 1_555 1_555 3_545 + O1 Ti1 O1 90.0000000000000(15) 1_555 1_555 11_455 + O1 Ti1 O1 90.000 1_555 1_555 3_544 + O1 Ti1 O1 90.0000000000002(15) 1_555 1_555 11_454 + O1 Ti1 O1 180.00000(9) 2_555 1_555 1_555 + O1 Ti1 O1 90.000 2_555 1_555 3_545 + O1 Ti1 O1 90.000 2_555 1_555 11_455 + O1 Ti1 O1 90.000 2_555 1_555 3_544 + O1 Ti1 O1 90.000 2_555 1_555 11_454 + Ti1 Ti1 O1 90.000 1_554 1_555 2_555 + Ti1 Ti1 O1 90.000 1_554 1_555 1_555 + Ti1 Ti1 O1 139.445(12) 1_554 1_555 3_545 + Ti1 Ti1 O1 139.445(12) 1_554 1_555 11_455 + Ti1 Ti1 O1 40.555(12) 1_554 1_555 3_544 + Ti1 Ti1 O1 40.555(12) 1_554 1_555 11_454 + Ti1 Ti1 Ti1 180.000 1_556 1_555 1_554 + Ti1 Ti1 O1 90.000 1_556 1_555 2_555 + Ti1 Ti1 O1 90.000 1_556 1_555 1_555 + Ti1 Ti1 O1 40.555(12) 1_556 1_555 3_545 + Ti1 Ti1 O1 40.555(12) 1_556 1_555 11_455 + Ti1 Ti1 O1 139.445(12) 1_556 1_555 3_544 + Ti1 Ti1 O1 139.445(12) 1_556 1_555 11_454 + Ti1 O1 Ti1 98.89(2) 3_555 1_555 3_554 + Ti1 O1 Ti1 130.555(12) 1_555 1_555 3_555 + Ti1 O1 Ti1 130.555(12) 1_555 1_555 3_554 + O1 O1 Ti1 180.000 2_665 1_555 1_555 + O1 O1 Ti1 49.445(12) 2_665 1_555 3_555 + O1 O1 Ti1 49.445(12) 2_665 1_555 3_554 + O1 O1 O1 62.878(4) 3_554 1_555 2_665 + O1 O1 Ti1 117.122(4) 3_554 1_555 1_555 + O1 O1 Ti1 96.220(18) 3_554 1_555 3_555 + O1 O1 Ti1 45.479(7) 3_554 1_555 3_554 + O1 O1 O1 90.958(14) 11_554 1_555 3_554 + O1 O1 O1 62.878(4) 11_554 1_555 2_665 + O1 O1 Ti1 117.122(4) 11_554 1_555 1_555 + O1 O1 Ti1 96.220(18) 11_554 1_555 3_555 + O1 O1 Ti1 45.479(7) 11_554 1_555 3_554 + O1 O1 O1 106.487(10) 3_545 1_555 11_554 + O1 O1 O1 159.050(3) 3_545 1_555 3_554 + O1 O1 O1 135.479(7) 3_545 1_555 2_665 + O1 O1 Ti1 44.521(7) 3_545 1_555 1_555 + O1 O1 Ti1 93.37(2) 3_545 1_555 3_555 + O1 O1 Ti1 150.266(3) 3_545 1_555 3_554 + O1 O1 O1 54.244(7) 11_455 1_555 3_545 + O1 O1 O1 159.050(3) 11_455 1_555 11_554 + O1 O1 O1 106.487(10) 11_455 1_555 3_554 + O1 O1 O1 135.479(7) 11_455 1_555 2_665 + O1 O1 Ti1 44.521(7) 11_455 1_555 1_555 + O1 O1 Ti1 93.37(2) 11_455 1_555 3_555 + O1 O1 Ti1 150.266(3) 11_455 1_555 3_554 + O1 O1 O1 73.513(10) 3_555 1_555 11_455 + O1 O1 O1 111.49(2) 3_555 1_555 3_545 + O1 O1 O1 125.756(7) 3_555 1_555 11_554 + O1 O1 O1 64.38(2) 3_555 1_555 3_554 + O1 O1 O1 62.878(4) 3_555 1_555 2_665 + O1 O1 Ti1 117.122(4) 3_555 1_555 1_555 + O1 O1 Ti1 45.479(7) 3_555 1_555 3_555 + O1 O1 Ti1 96.220(18) 3_555 1_555 3_554 + O1 O1 O1 90.958(14) 11_555 1_555 3_555 + O1 O1 O1 111.49(2) 11_555 1_555 11_455 + O1 O1 O1 73.513(10) 11_555 1_555 3_545 + O1 O1 O1 64.38(2) 11_555 1_555 11_554 + O1 O1 O1 125.756(7) 11_555 1_555 3_554 + O1 O1 O1 62.878(4) 11_555 1_555 2_665 + O1 O1 Ti1 117.122(4) 11_555 1_555 1_555 + O1 O1 Ti1 45.479(7) 11_555 1_555 3_555 + O1 O1 Ti1 96.220(18) 11_555 1_555 3_554 + O1 O1 O1 106.487(10) 3_544 1_555 11_555 + O1 O1 O1 159.050(3) 3_544 1_555 3_555 + O1 O1 O1 89.042(14) 3_544 1_555 11_455 + O1 O1 O1 64.38(2) 3_544 1_555 3_545 + O1 O1 O1 73.513(10) 3_544 1_555 11_554 + O1 O1 O1 111.49(2) 3_544 1_555 3_554 + O1 O1 O1 135.479(7) 3_544 1_555 2_665 + O1 O1 Ti1 44.521(7) 3_544 1_555 1_555 + O1 O1 Ti1 150.266(3) 3_544 1_555 3_555 + O1 O1 Ti1 93.37(2) 3_544 1_555 3_554 + O1 O1 O1 54.244(7) 11_454 1_555 3_544 + O1 O1 O1 159.050(3) 11_454 1_555 11_555 + O1 O1 O1 106.487(10) 11_454 1_555 3_555 + O1 O1 O1 64.38(2) 11_454 1_555 11_455 + O1 O1 O1 89.042(14) 11_454 1_555 3_545 + O1 O1 O1 111.49(2) 11_454 1_555 11_554 + O1 O1 O1 73.513(10) 11_454 1_555 3_554 + O1 O1 O1 135.479(7) 11_454 1_555 2_665 + O1 O1 Ti1 44.521(7) 11_454 1_555 1_555 + O1 O1 Ti1 150.266(3) 11_454 1_555 3_555 + O1 O1 Ti1 93.37(2) 11_454 1_555 3_554 + O1 O1 O1 122.190(11) 1_556 1_555 11_454 + O1 O1 O1 122.190(11) 1_556 1_555 3_544 + O1 O1 O1 57.810(11) 1_556 1_555 11_555 + O1 O1 O1 57.810(11) 1_556 1_555 3_555 + O1 O1 O1 57.810(11) 1_556 1_555 11_455 + O1 O1 O1 57.810(11) 1_556 1_555 3_545 + O1 O1 O1 122.190(11) 1_556 1_555 11_554 + O1 O1 O1 122.190(11) 1_556 1_555 3_554 + O1 O1 O1 90.000 1_556 1_555 2_665 + O1 O1 Ti1 90.000 1_556 1_555 1_555 + O1 O1 Ti1 40.555(12) 1_556 1_555 3_555 + O1 O1 Ti1 139.445(12) 1_556 1_555 3_554 + O1 O1 O1 180.000 1_554 1_555 1_556 + O1 O1 O1 57.810(11) 1_554 1_555 11_454 + O1 O1 O1 57.810(11) 1_554 1_555 3_544 + O1 O1 O1 122.190(11) 1_554 1_555 11_555 + O1 O1 O1 122.190(11) 1_554 1_555 3_555 + O1 O1 O1 122.190(11) 1_554 1_555 11_455 + O1 O1 O1 122.190(11) 1_554 1_555 3_545 + O1 O1 O1 57.810(11) 1_554 1_555 11_554 + O1 O1 O1 57.810(11) 1_554 1_555 3_554 + O1 O1 O1 90.000 1_554 1_555 2_665 + O1 O1 Ti1 90.000 1_554 1_555 1_555 + O1 O1 Ti1 139.445(12) 1_554 1_555 3_555 + O1 O1 Ti1 40.555(12) 1_554 1_555 3_554 +####### End powder crystal structure ####### + + +####### Begin phase and diffractogram information ####### +data_Anatase_40003_degaussa_raw_04 +_audit_dataset.id 3eb54f2e-5c48-4748-89f2-6d417efd205c +_pd_phase.id Anatase_40003 +_pd_diffractogram.id degaussa_raw_04 +_pd_phase_mass.percent 86.7(4) +loop_ +_refln.id +_refln.index_h +_refln.index_k +_refln.index_l +_refln.d_spacing +_refln.wavelength_id +_refln.F_squared_calc +_refln.F_squared_meas +004 0 0 4 2.379198 0 5.474039 5.354329 +008 0 0 8 1.189599 0 0.711955 0.705525 +101 1 0 1 3.520121 0 11.079535 11.204524 +103 1 0 3 2.432290 0 1.437135 1.424707 +105 1 0 5 1.700807 0 10.393792 10.368398 +107 1 0 7 1.279653 0 0.822054 0.788573 +109 1 0 9 1.018499 0 2.888566 3.255375 +112 1 1 2 2.334520 0 1.810025 1.842400 +116 1 1 6 1.364869 0 6.206127 6.620463 +200 2 0 0 1.894417 0 12.769402 12.844566 +202 2 0 2 1.760060 0 0.000000 0.000000 +204 2 0 4 1.482004 0 11.168667 12.466467 +206 2 0 6 1.216145 0 0.000000 0.000000 +208 2 0 8 1.007440 0 2.157032 2.484334 +211 2 1 1 1.668184 0 10.965643 10.961944 +213 2 1 3 1.494577 0 2.788646 3.117615 +215 2 1 5 1.265584 0 11.463054 11.664271 +217 2 1 7 1.060399 0 1.376402 1.473943 +220 2 2 0 1.339555 0 6.638686 7.127076 +224 2 2 4 1.167260 0 6.904551 6.802252 +301 3 0 1 1.251969 0 3.327087 3.342647 +303 3 0 3 1.173374 0 1.093151 1.063969 +305 3 0 5 1.052352 0 3.699828 3.965098 +312 3 1 2 1.161869 0 3.509367 3.429558 +314 3 1 4 1.070104 0 0.000000 0.000000 +316 3 1 6 0.956033 0 6.136391 6.289362 +321 3 2 1 1.044485 0 4.531242 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12.641374 + 6233 108.879463 108.856050 23.000000 0.043478 19.475987 12.651088 + 6234 108.893723 108.870314 22.000000 0.045455 19.465252 12.660819 + 6235 108.907982 108.884578 18.000000 0.055556 19.448243 12.670567 + 6236 108.922242 108.898841 34.000000 0.029412 19.425426 12.680333 + 6237 108.936501 108.913105 20.000000 0.050000 19.397276 12.690117 + 6238 108.950761 108.927368 13.000000 0.076923 19.364266 12.699917 + 6239 108.965020 108.941632 12.000000 0.083333 19.326843 12.709735 + 6240 108.979280 108.955895 20.000000 0.050000 19.285414 12.719571 + 6241 108.993539 108.970159 17.000000 0.058824 19.240334 12.729423 + 6242 109.007799 108.984423 22.000000 0.045455 19.191900 12.739294 + 6243 109.022058 108.998686 17.000000 0.058824 19.140356 12.749181 + 6244 109.036318 109.012950 26.000000 0.038462 19.085921 12.759086 + 6245 109.050577 109.027213 20.000000 0.050000 19.028771 12.769009 + 6246 109.064837 109.041477 21.000000 0.047619 18.968935 12.778949 + 6247 109.079096 109.055740 20.000000 0.050000 18.906358 12.788906 + 6248 109.093356 109.070004 14.000000 0.071429 18.841001 12.798881 + 6249 109.107615 109.084268 13.000000 0.076923 18.772815 12.808874 + 6250 109.121875 109.098531 17.000000 0.058824 18.701752 12.818884 + 6251 109.136134 109.112795 33.000000 0.030303 18.627776 12.828911 + 6252 109.150394 109.127058 13.000000 0.076923 18.550873 12.838956 + 6253 109.164653 109.141322 12.000000 0.083333 18.471058 12.849019 + 6254 109.178913 109.155586 29.000000 0.034483 18.388388 12.859099 + 6255 109.193172 109.169849 23.000000 0.043478 18.302966 12.869197 + 6256 109.207432 109.184113 21.000000 0.047619 18.214923 12.879312 + 6257 109.221691 109.198376 16.000000 0.062500 18.124416 12.889445 + 6258 109.235951 109.212640 18.000000 0.055556 18.031646 12.899596 + 6259 109.250210 109.226903 18.000000 0.055556 17.936844 12.909765 + 6260 109.264470 109.241167 18.000000 0.055556 17.840267 12.919951 + 6261 109.278729 109.255431 22.000000 0.045455 17.742197 12.930154 + 6262 109.292989 109.269694 20.000000 0.050000 17.642939 12.940376 + 6263 109.307248 109.283958 20.000000 0.050000 17.542817 12.950615 + 6264 109.321508 109.298221 15.000000 0.066667 17.442150 12.960872 + 6265 109.335767 109.312485 15.000000 0.066667 17.341239 12.971146 + 6266 109.350027 109.326749 10.000000 0.100000 17.240393 12.981439 + 6267 109.364286 109.341012 26.000000 0.038462 17.139910 12.991749 + 6268 109.378546 109.355276 18.000000 0.055556 17.040071 13.002076 + 6269 109.392805 109.369539 15.000000 0.066667 16.941138 13.012422 + 6270 109.407065 109.383803 20.000000 0.050000 16.843347 13.022786 + 6271 109.421324 109.398067 14.000000 0.071429 16.746909 13.033167 + 6272 109.435584 109.412330 19.000000 0.052632 16.652006 13.043566 + 6273 109.449843 109.426594 14.000000 0.071429 16.558794 13.053983 + 6274 109.464103 109.440857 9.000000 0.111111 16.467406 13.064418 + 6275 109.478362 109.455121 15.000000 0.066667 16.377952 13.074870 + 6276 109.492622 109.469384 24.000000 0.041667 16.290522 13.085341 + 6277 109.506881 109.483648 15.000000 0.066667 16.205195 13.095830 + 6278 109.521141 109.497912 12.000000 0.083333 16.122039 13.106336 + 6279 109.535400 109.512175 12.000000 0.083333 16.041113 13.116860 + 6280 109.549660 109.526439 17.000000 0.058824 15.962474 13.127403 + 6281 109.563919 109.540702 17.000000 0.058824 15.886173 13.137963 + 6282 109.578179 109.554966 14.000000 0.071429 15.812256 13.148541 + 6283 109.592438 109.569230 15.000000 0.066667 15.740765 13.159137 + 6284 109.606698 109.583493 11.000000 0.090909 15.671733 13.169751 + 6285 109.620957 109.597757 12.000000 0.083333 15.605191 13.180384 + 6286 109.635217 109.612020 19.000000 0.052632 15.541171 13.191034 + 6287 109.649476 109.626284 19.000000 0.052632 15.479725 13.201702 + 6288 109.663736 109.640548 7.000000 0.142857 15.420853 13.212389 + 6289 109.677995 109.654811 16.000000 0.062500 15.364505 13.223093 + 6290 109.692255 109.669075 17.000000 0.058824 15.310640 13.233816 + 6291 109.706514 109.683338 10.000000 0.100000 15.259216 13.244556 + 6292 109.720774 109.697602 17.000000 0.058824 15.210183 13.255315 + 6293 109.735033 109.711866 19.000000 0.052632 15.163483 13.266092 + 6294 109.749293 109.726129 13.000000 0.076923 15.119055 13.276887 + 6295 109.763552 109.740393 11.000000 0.090909 15.076829 13.287700 + 6296 109.777812 109.754656 18.000000 0.055556 15.036736 13.298531 + 6297 109.792071 109.768920 18.000000 0.055556 14.998700 13.309381 + 6298 109.806331 109.783184 7.000000 0.142857 14.962649 13.320249 + 6299 109.820590 109.797447 10.000000 0.100000 14.928507 13.331135 + 6300 109.834850 109.811711 15.000000 0.066667 14.896198 13.342039 + 6301 109.849109 109.825974 17.000000 0.058824 14.865650 13.352961 + 6302 109.863369 109.840238 12.000000 0.083333 14.836789 13.363902 + 6303 109.877628 109.854502 12.000000 0.083333 14.809545 13.374861 + 6304 109.891888 109.868765 10.000000 0.100000 14.783848 13.385838 + 6305 109.906147 109.883029 11.000000 0.090909 14.759630 13.396834 + 6306 109.920407 109.897292 9.000000 0.111111 14.736827 13.407847 + 6307 109.934666 109.911556 7.000000 0.142857 14.715374 13.418880 + 6308 109.948926 109.925820 13.000000 0.076923 14.695210 13.429930 + 6309 109.963185 109.940083 15.000000 0.066667 14.676276 13.440999 + 6310 109.977445 109.954347 11.000000 0.090909 14.658514 13.452086 + 6311 109.991704 109.968610 14.000000 0.071429 14.641868 13.463192 + 6312 110.005964 109.982874 7.000000 0.142857 14.626287 13.474316 +####### End powder diffraction data ####### + + +####### Begin wavelength information ####### +data_degaussa_raw_05_wavelength +_audit_dataset.id 3eb54f2e-5c48-4748-89f2-6d417efd205c +_diffrn_radiation.id big_tube +_diffrn_radiation.probe x-ray +loop_ +_diffrn_radiation_wavelength.id +_diffrn_radiation_wavelength.wt +_diffrn_radiation_wavelength.value +0 0.5691000 1.5405960 +1 0.0159000 1.5347530 +2 0.0762000 1.5410580 +3 0.2517000 1.5444100 +4 0.0871000 1.5447210 +_diffrn_source.current 40 +_diffrn_source.device tube +_diffrn_source.power 1600 +_diffrn_source.voltage 40 +_diffrn_source.target Cu +####### End wavelength information ####### + +####### Begin instrument information ####### +data_degaussa_raw_05_instrument +_audit_dataset.id 3eb54f2e-5c48-4748-89f2-6d417efd205c +_pd_instr.id INST +_pd_instr.radiation_id big_tube +_pd_instr.cons_illum_flag no +_pd_instr.divg_eq_mono_spec 0.6 +_pd_instr.detector_circle_radius 250 +_pd_instr.geometry Bragg-Brentano +_pd_instr.soller_ax_mono_spec 4 + +_pd_instr_detector.id A +_pd_instr_detector.instr_id INST +_pd_instr.divg_eq_spec_detc 6.84 +_pd_instr.soller_ax_spec_detc 4 +####### End instrument information ####### + +####### Begin preferred orientation information ####### +data_Rutile_50004_degaussa_raw_05_preferred_orientation +_audit_dataset.id 3eb54f2e-5c48-4748-89f2-6d417efd205c +_pd_phase.id Rutile_50004 +_pd_diffractogram.id degaussa_raw_05 +_pd_pref_orient.geom srefln +loop_ +_pd_pref_orient_March_Dollase.id +_pd_pref_orient_March_Dollase.hkl +_pd_pref_orient_March_Dollase.r +0 [ 1 1 0 ] 0.99(3) +####### End preferred orientation information ####### + +####### Begin powder crystal structure ####### +data_Anatase_50004 +_audit_dataset.id 3eb54f2e-5c48-4748-89f2-6d417efd205c + +_pd_phase.id Anatase_50004 +_pd_phase.name Anatase +_model.id Anatase_50004 +_structure.id ana_STR__05 +_space_group.id I_41/a_m_d_S +_model.structure_id ana_STR__05 +_structure.diffrn_id 200C +_structure.space_group_id I_41/a_m_d_S + +_cell.length_a 3.7894(8) +_cell.length_b 3.7894(8) +_cell.length_c 9.522(2) +_cell.angle_alpha 90 +_cell.angle_beta 90 +_cell.angle_gamma 90 +_cell.volume 136.73(7) +_cell.formula_units_Z 2 +_chemical_formula.weight 159.7316 +_chemical_formula.sum +;O2 Ti +; +_pd_phase.density_diffrn 3.8798(19) +_pd_phase.atten_coef_mu_calc 48.20(2) +_pd_phase.mass_atten_coef_mu_calc 124.239925 +_cell_measurement.theta_min 10 +_cell_measurement.theta_max 55.002982 +_space_group.crystal_system tetragonal +_space_group.name_H-M_alt +;I_41/a_m_d_S +; +loop_ + _space_group_symop.id + _space_group_symop.operation_xyz + 1 'x, y, z ' + 2 '-x, y, z ' + 3 '-x+1/2, -y+1/2, z+1/2 ' + 4 '-x+1/2, y, -z-1/4 ' + 5 '-y, -x, -z ' + 6 '-y, x+1/2, z+1/4 ' + 7 '-y+1/2, -x, z-1/4 ' + 8 '-y+1/2, x+1/2, -z+1/2 ' + 9 'y, -x, -z ' + 10 'y, x+1/2, z+1/4 ' + 11 'y+1/2, -x, z-1/4 ' + 12 'y+1/2, x+1/2, -z+1/2 ' + 13 'x, -y+1/2, -z+1/4 ' + 14 '-x, -y+1/2, -z+1/4 ' + 15 'x+1/2, -y+1/2, z+1/2 ' + 16 'x+1/2, y, -z-1/4 ' + 17 'x+1/2, y+1/2, z+1/2 ' + 18 '-x+1/2, y+1/2, z+1/2 ' + 19 '-x, -y, z ' + 20 '-x, y+1/2, -z+1/4 ' + 21 '-y+1/2, -x+1/2, -z+1/2 ' + 22 '-y+1/2, x, z-1/4 ' + 23 '-y, -x+1/2, z+1/4 ' + 24 '-y, x, -z ' + 25 'y+1/2, -x+1/2, -z+1/2 ' + 26 'y+1/2, x, z-1/4 ' + 27 'y, -x+1/2, z+1/4 ' + 28 'y, x, -z ' + 29 'x+1/2, -y, -z-1/4 ' + 30 '-x+1/2, -y, -z-1/4 ' + 31 'x, -y, z ' + 32 'x, y+1/2, -z+1/4 ' +loop_ + _atom_site.label + _atom_site.type_symbol + _atom_site.site_symmetry_multiplicity + _atom_site.fract_x + _atom_site.fract_y + _atom_site.fract_z + _atom_site.occupancy + _atom_site.B_iso_or_equiv + Ti1 Ti+4 4 0 0 0 1 0.80(6) + O1 O-2 8 0 0 0.2081 1 1.30(14) +loop_ + _geom_bond_atom_site_label_1 + _geom_bond_atom_site_label_2 + _geom_bond_distance + _geom_bond_site_symmetry_1 + _geom_bond_site_symmetry_2 + Ti1 O1 1.9362(4) 1_555 13_545 + Ti1 O1 1.9362(4) 1_555 7_555 + Ti1 O1 1.9362(4) 1_555 13_555 + Ti1 O1 1.9362(4) 1_555 7_455 + Ti1 O1 1.9815(5) 1_555 5_555 + Ti1 O1 1.9815(5) 1_555 1_555 + Ti1 Ti1 3.0425(5) 1_555 6_545 + Ti1 Ti1 3.0425(5) 1_555 4_555 + Ti1 Ti1 3.0425(5) 1_555 6_555 + Ti1 Ti1 3.0425(5) 1_555 4_455 + O1 Ti1 1.9362(4) 1_555 6_545 + O1 Ti1 1.9362(4) 1_555 6_555 + O1 Ti1 1.9815(5) 1_555 1_555 + O1 O1 2.4687(4) 1_555 13_555 + O1 O1 2.4687(4) 1_555 13_545 + O1 O1 2.7958(6) 1_555 8_455 + O1 O1 2.7958(6) 1_555 8_545 + O1 O1 2.7958(6) 1_555 8_445 + O1 O1 2.7958(6) 1_555 8_555 + O1 O1 3.0425(5) 1_555 6_545 + O1 O1 3.0425(5) 1_555 7_555 + O1 O1 3.0425(5) 1_555 6_555 + O1 O1 3.0425(5) 1_555 7_455 + loop_ + _geom_angle_atom_site_label_1 + _geom_angle_atom_site_label_2 + _geom_angle_atom_site_label_3 + _geom_angle + _geom_angle_site_symmetry_1 + _geom_angle_site_symmetry_2 + _geom_angle_site_symmetry_3 + O1 Ti1 O1 92.4334(15) 7_555 1_555 13_545 + O1 Ti1 O1 92.4334(15) 13_555 1_555 7_555 + O1 Ti1 O1 156.218(7) 13_555 1_555 13_545 + O1 Ti1 O1 92.4334(15) 7_455 1_555 13_555 + O1 Ti1 O1 156.218(7) 7_455 1_555 7_555 + O1 Ti1 O1 92.4334(15) 7_455 1_555 13_545 + O1 Ti1 O1 78.109(4) 5_555 1_555 7_455 + O1 Ti1 O1 101.891(4) 5_555 1_555 13_555 + O1 Ti1 O1 78.109(4) 5_555 1_555 7_555 + O1 Ti1 O1 101.891(4) 5_555 1_555 13_545 + O1 Ti1 O1 180.000 1_555 1_555 5_555 + O1 Ti1 O1 101.891(4) 1_555 1_555 7_455 + O1 Ti1 O1 78.109(4) 1_555 1_555 13_555 + O1 Ti1 O1 101.891(4) 1_555 1_555 7_555 + O1 Ti1 O1 78.109(4) 1_555 1_555 13_545 + Ti1 Ti1 O1 38.517(9) 6_545 1_555 1_555 + Ti1 Ti1 O1 141.483(9) 6_545 1_555 5_555 + Ti1 Ti1 O1 99.278(4) 6_545 1_555 7_455 + Ti1 Ti1 O1 116.626(13) 6_545 1_555 13_555 + Ti1 Ti1 O1 99.278(4) 6_545 1_555 7_555 + Ti1 Ti1 O1 39.592(5) 6_545 1_555 13_545 + Ti1 Ti1 Ti1 127.748(11) 4_555 1_555 6_545 + Ti1 Ti1 O1 141.483(9) 4_555 1_555 1_555 + Ti1 Ti1 O1 38.517(9) 4_555 1_555 5_555 + Ti1 Ti1 O1 116.626(13) 4_555 1_555 7_455 + Ti1 Ti1 O1 99.278(4) 4_555 1_555 13_555 + Ti1 Ti1 O1 39.592(5) 4_555 1_555 7_555 + Ti1 Ti1 O1 99.278(4) 4_555 1_555 13_545 + Ti1 Ti1 Ti1 127.748(11) 6_555 1_555 4_555 + Ti1 Ti1 Ti1 77.034(18) 6_555 1_555 6_545 + Ti1 Ti1 O1 38.517(9) 6_555 1_555 1_555 + Ti1 Ti1 O1 141.483(9) 6_555 1_555 5_555 + Ti1 Ti1 O1 99.278(4) 6_555 1_555 7_455 + Ti1 Ti1 O1 39.592(5) 6_555 1_555 13_555 + Ti1 Ti1 O1 99.278(4) 6_555 1_555 7_555 + Ti1 Ti1 O1 116.626(13) 6_555 1_555 13_545 + Ti1 Ti1 Ti1 127.748(11) 4_455 1_555 6_555 + Ti1 Ti1 Ti1 77.034(18) 4_455 1_555 4_555 + Ti1 Ti1 Ti1 127.748(11) 4_455 1_555 6_545 + Ti1 Ti1 O1 141.483(9) 4_455 1_555 1_555 + Ti1 Ti1 O1 38.517(9) 4_455 1_555 5_555 + Ti1 Ti1 O1 39.592(5) 4_455 1_555 7_455 + Ti1 Ti1 O1 99.278(4) 4_455 1_555 13_555 + Ti1 Ti1 O1 116.626(13) 4_455 1_555 7_555 + Ti1 Ti1 O1 99.278(4) 4_455 1_555 13_545 + Ti1 O1 Ti1 156.218(7) 6_555 1_555 6_545 + Ti1 O1 Ti1 101.891(4) 1_555 1_555 6_555 + Ti1 O1 Ti1 101.891(4) 1_555 1_555 6_545 + O1 O1 Ti1 50.129(9) 13_555 1_555 1_555 + O1 O1 Ti1 51.762(13) 13_555 1_555 6_555 + O1 O1 Ti1 152.021(5) 13_555 1_555 6_545 + O1 O1 O1 100.259(18) 13_545 1_555 13_555 + O1 O1 Ti1 50.129(9) 13_545 1_555 1_555 + O1 O1 Ti1 152.021(5) 13_545 1_555 6_555 + O1 O1 Ti1 51.762(13) 13_545 1_555 6_545 + O1 O1 O1 134.6755(5) 8_455 1_555 13_545 + O1 O1 O1 70.296(10) 8_455 1_555 13_555 + O1 O1 Ti1 106.583(5) 8_455 1_555 1_555 + O1 O1 Ti1 43.7833(7) 8_455 1_555 6_555 + O1 O1 Ti1 127.182(4) 8_455 1_555 6_545 + O1 O1 O1 146.833(10) 8_545 1_555 8_455 + O1 O1 O1 70.296(10) 8_545 1_555 13_545 + O1 O1 O1 134.6755(5) 8_545 1_555 13_555 + O1 O1 Ti1 106.583(5) 8_545 1_555 1_555 + O1 O1 Ti1 127.182(4) 8_545 1_555 6_555 + O1 O1 Ti1 43.7833(7) 8_545 1_555 6_545 + O1 O1 O1 85.328(3) 8_445 1_555 8_545 + O1 O1 O1 85.328(3) 8_445 1_555 8_455 + O1 O1 O1 70.296(10) 8_445 1_555 13_545 + O1 O1 O1 134.6755(5) 8_445 1_555 13_555 + O1 O1 Ti1 106.583(5) 8_445 1_555 1_555 + O1 O1 Ti1 127.182(4) 8_445 1_555 6_555 + O1 O1 Ti1 43.7833(7) 8_445 1_555 6_545 + O1 O1 O1 146.833(10) 8_555 1_555 8_445 + O1 O1 O1 85.328(3) 8_555 1_555 8_545 + O1 O1 O1 85.328(3) 8_555 1_555 8_455 + O1 O1 O1 134.6755(5) 8_555 1_555 13_545 + O1 O1 O1 70.296(10) 8_555 1_555 13_555 + O1 O1 Ti1 106.583(5) 8_555 1_555 1_555 + O1 O1 Ti1 43.7833(7) 8_555 1_555 6_555 + O1 O1 Ti1 127.182(4) 8_555 1_555 6_545 + O1 O1 O1 101.462(11) 6_545 1_555 8_555 + O1 O1 O1 49.80855(2) 6_545 1_555 8_445 + O1 O1 O1 49.80855(2) 6_545 1_555 8_545 + O1 O1 O1 101.462(11) 6_545 1_555 8_455 + O1 O1 O1 91.354(18) 6_545 1_555 13_545 + O1 O1 O1 168.38763(9) 6_545 1_555 13_555 + O1 O1 Ti1 141.483(9) 6_545 1_555 1_555 + O1 O1 Ti1 116.626(13) 6_545 1_555 6_555 + O1 O1 Ti1 39.592(5) 6_545 1_555 6_545 + O1 O1 O1 127.748(11) 7_555 1_555 6_545 + O1 O1 O1 78.538(11) 7_555 1_555 8_555 + O1 O1 O1 130.19145(2) 7_555 1_555 8_445 + O1 O1 O1 78.538(11) 7_555 1_555 8_545 + O1 O1 O1 130.19145(2) 7_555 1_555 8_455 + O1 O1 O1 59.896(10) 7_555 1_555 13_545 + O1 O1 O1 59.896(10) 7_555 1_555 13_555 + O1 O1 Ti1 38.517(9) 7_555 1_555 1_555 + O1 O1 Ti1 99.278(4) 7_555 1_555 6_555 + O1 O1 Ti1 99.278(4) 7_555 1_555 6_545 + O1 O1 O1 127.748(11) 6_555 1_555 7_555 + O1 O1 O1 77.034(18) 6_555 1_555 6_545 + O1 O1 O1 49.80855(2) 6_555 1_555 8_555 + O1 O1 O1 101.462(11) 6_555 1_555 8_445 + O1 O1 O1 101.462(11) 6_555 1_555 8_545 + O1 O1 O1 49.80855(2) 6_555 1_555 8_455 + O1 O1 O1 168.38763(9) 6_555 1_555 13_545 + O1 O1 O1 91.354(18) 6_555 1_555 13_555 + O1 O1 Ti1 141.483(9) 6_555 1_555 1_555 + O1 O1 Ti1 39.592(5) 6_555 1_555 6_555 + O1 O1 Ti1 116.626(13) 6_555 1_555 6_545 + O1 O1 O1 127.748(11) 7_455 1_555 6_555 + O1 O1 O1 77.034(18) 7_455 1_555 7_555 + O1 O1 O1 127.748(11) 7_455 1_555 6_545 + O1 O1 O1 130.19145(2) 7_455 1_555 8_555 + O1 O1 O1 78.538(11) 7_455 1_555 8_445 + O1 O1 O1 130.19145(2) 7_455 1_555 8_545 + O1 O1 O1 78.538(11) 7_455 1_555 8_455 + O1 O1 O1 59.896(10) 7_455 1_555 13_545 + O1 O1 O1 59.896(10) 7_455 1_555 13_555 + O1 O1 Ti1 38.517(9) 7_455 1_555 1_555 + O1 O1 Ti1 99.278(4) 7_455 1_555 6_555 + O1 O1 Ti1 99.278(4) 7_455 1_555 6_545 +####### End powder crystal structure ####### + + +####### Begin powder crystal structure ####### +data_Rutile_50004 +_audit_dataset.id 3eb54f2e-5c48-4748-89f2-6d417efd205c + +_pd_phase.id Rutile_50004 +_pd_phase.name Rutile +_model.id Rutile_50004 +_structure.id Rutile_50004 +_space_group.id Rutile_50004 +_model.structure_id Rutile_50004 +_structure.diffrn_id 200C +_structure.space_group_id Rutile_50004 + +_cell.length_a 4.6017(12) +_cell.length_b 4.6017(12) +_cell.length_c 2.9640(11) +_cell.angle_alpha 90 +_cell.angle_beta 90 +_cell.angle_gamma 90 +_cell.volume 62.76(4) +_cell.formula_units_Z 2 +_chemical_formula.weight 79.8658 +_chemical_formula.sum +;O2 Ti +; +_pd_phase.density_diffrn 4.226(3) +_pd_phase.atten_coef_mu_calc 52.50(3) +_pd_phase.mass_atten_coef_mu_calc 124.239925 +_cell_measurement.theta_min 10 +_cell_measurement.theta_max 55.002982 +_space_group.crystal_system tetragonal +_space_group.name_H-M_alt +;P_42/m_n_m +; +loop_ + _space_group_symop.id + _space_group_symop.operation_xyz + 1 'x, y, z ' + 2 '-x, -y, z ' + 3 '-x+1/2, y+1/2, -z+1/2 ' + 4 '-x+1/2, y+1/2, z+1/2 ' + 5 '-y, -x, -z ' + 6 '-y, -x, z ' + 7 '-y+1/2, x+1/2, -z+1/2 ' + 8 '-y+1/2, x+1/2, z+1/2 ' + 9 'y, x, -z ' + 10 'y, x, z ' + 11 'y+1/2, -x+1/2, -z+1/2 ' + 12 'y+1/2, -x+1/2, z+1/2 ' + 13 'x, y, -z ' + 14 '-x, -y, -z ' + 15 'x+1/2, -y+1/2, -z+1/2 ' + 16 'x+1/2, -y+1/2, z+1/2 ' +loop_ + _atom_site.label + _atom_site.type_symbol + _atom_site.site_symmetry_multiplicity + _atom_site.fract_x + _atom_site.fract_y + _atom_site.fract_z + _atom_site.occupancy + _atom_site.B_iso_or_equiv + Ti1 Ti+4 2 0 0 0 1 0.80(6) + O1 O-2 4 0.30499 0.30499 0 1 1.30(14) +loop_ + _geom_bond_atom_site_label_1 + _geom_bond_atom_site_label_2 + _geom_bond_distance + _geom_bond_site_symmetry_1 + _geom_bond_site_symmetry_2 + Ti1 O1 1.9511(5) 1_555 11_454 + Ti1 O1 1.9511(5) 1_555 3_544 + Ti1 O1 1.9511(5) 1_555 11_455 + Ti1 O1 1.9511(5) 1_555 3_545 + Ti1 O1 1.9848(5) 1_555 1_555 + Ti1 O1 1.9848(5) 1_555 2_555 + Ti1 Ti1 2.9640(11) 1_555 1_554 + Ti1 Ti1 2.9640(11) 1_555 1_556 + O1 Ti1 1.9511(5) 1_555 3_554 + O1 Ti1 1.9511(5) 1_555 3_555 + O1 Ti1 1.9848(5) 1_555 1_555 + O1 O1 2.5382(6) 1_555 2_665 + O1 O1 2.7832(6) 1_555 3_554 + O1 O1 2.7832(6) 1_555 11_554 + O1 O1 2.7832(6) 1_555 11_455 + O1 O1 2.7832(6) 1_555 3_545 + O1 O1 2.7832(6) 1_555 3_555 + O1 O1 2.7832(6) 1_555 11_555 + O1 O1 2.7832(6) 1_555 3_544 + O1 O1 2.7832(6) 1_555 11_454 + O1 O1 2.9640(11) 1_555 1_556 + O1 O1 2.9640(11) 1_555 1_554 + loop_ + _geom_angle_atom_site_label_1 + _geom_angle_atom_site_label_2 + _geom_angle_atom_site_label_3 + _geom_angle + _geom_angle_site_symmetry_1 + _geom_angle_site_symmetry_2 + _geom_angle_site_symmetry_3 + O1 Ti1 O1 81.15(3) 3_544 1_555 11_454 + O1 Ti1 O1 180.000 11_455 1_555 3_544 + O1 Ti1 O1 98.85(3) 11_455 1_555 11_454 + O1 Ti1 O1 81.15(3) 3_545 1_555 11_455 + O1 Ti1 O1 98.85(3) 3_545 1_555 3_544 + O1 Ti1 O1 180.00000(10) 3_545 1_555 11_454 + O1 Ti1 O1 90.000 1_555 1_555 3_545 + O1 Ti1 O1 90.0000000000000(17) 1_555 1_555 11_455 + O1 Ti1 O1 90.000 1_555 1_555 3_544 + O1 Ti1 O1 90.0000000000002(17) 1_555 1_555 11_454 + O1 Ti1 O1 180.000 2_555 1_555 1_555 + O1 Ti1 O1 90.000 2_555 1_555 3_545 + O1 Ti1 O1 90.000 2_555 1_555 11_455 + O1 Ti1 O1 90.000 2_555 1_555 3_544 + O1 Ti1 O1 90.000 2_555 1_555 11_454 + Ti1 Ti1 O1 90.000 1_554 1_555 2_555 + Ti1 Ti1 O1 90.000 1_554 1_555 1_555 + Ti1 Ti1 O1 139.425(13) 1_554 1_555 3_545 + Ti1 Ti1 O1 139.425(13) 1_554 1_555 11_455 + Ti1 Ti1 O1 40.575(13) 1_554 1_555 3_544 + Ti1 Ti1 O1 40.575(13) 1_554 1_555 11_454 + Ti1 Ti1 Ti1 180.000 1_556 1_555 1_554 + Ti1 Ti1 O1 90.000 1_556 1_555 2_555 + Ti1 Ti1 O1 90.000 1_556 1_555 1_555 + Ti1 Ti1 O1 40.575(13) 1_556 1_555 3_545 + Ti1 Ti1 O1 40.575(13) 1_556 1_555 11_455 + Ti1 Ti1 O1 139.425(13) 1_556 1_555 3_544 + Ti1 Ti1 O1 139.425(13) 1_556 1_555 11_454 + Ti1 O1 Ti1 98.85(3) 3_555 1_555 3_554 + Ti1 O1 Ti1 130.575(13) 1_555 1_555 3_555 + Ti1 O1 Ti1 130.575(13) 1_555 1_555 3_554 + O1 O1 Ti1 180.000 2_665 1_555 1_555 + O1 O1 Ti1 49.425(13) 2_665 1_555 3_555 + O1 O1 Ti1 49.425(13) 2_665 1_555 3_554 + O1 O1 O1 62.872(4) 3_554 1_555 2_665 + O1 O1 Ti1 117.128(4) 3_554 1_555 1_555 + O1 O1 Ti1 96.192(19) 3_554 1_555 3_555 + O1 O1 Ti1 45.490(8) 3_554 1_555 3_554 + O1 O1 O1 90.981(15) 11_554 1_555 3_554 + O1 O1 O1 62.872(4) 11_554 1_555 2_665 + O1 O1 Ti1 117.128(4) 11_554 1_555 1_555 + O1 O1 Ti1 96.192(19) 11_554 1_555 3_555 + O1 O1 Ti1 45.490(8) 11_554 1_555 3_554 + O1 O1 O1 159.046(3) 11_455 1_555 11_554 + O1 O1 O1 106.471(11) 11_455 1_555 3_554 + O1 O1 O1 135.490(8) 11_455 1_555 2_665 + O1 O1 Ti1 44.510(8) 11_455 1_555 1_555 + O1 O1 Ti1 93.41(2) 11_455 1_555 3_555 + O1 O1 Ti1 150.261(3) 11_455 1_555 3_554 + O1 O1 O1 54.255(8) 3_545 1_555 11_455 + O1 O1 O1 106.471(11) 3_545 1_555 11_554 + O1 O1 O1 159.046(3) 3_545 1_555 3_554 + O1 O1 O1 135.490(8) 3_545 1_555 2_665 + O1 O1 Ti1 44.510(8) 3_545 1_555 1_555 + O1 O1 Ti1 93.41(2) 3_545 1_555 3_555 + O1 O1 Ti1 150.261(3) 3_545 1_555 3_554 + O1 O1 O1 111.52(2) 3_555 1_555 3_545 + O1 O1 O1 73.529(11) 3_555 1_555 11_455 + O1 O1 O1 125.745(8) 3_555 1_555 11_554 + O1 O1 O1 64.35(2) 3_555 1_555 3_554 + O1 O1 O1 62.872(4) 3_555 1_555 2_665 + O1 O1 Ti1 117.128(4) 3_555 1_555 1_555 + O1 O1 Ti1 45.490(8) 3_555 1_555 3_555 + O1 O1 Ti1 96.192(19) 3_555 1_555 3_554 + O1 O1 O1 90.981(15) 11_555 1_555 3_555 + O1 O1 O1 73.529(11) 11_555 1_555 3_545 + O1 O1 O1 111.52(2) 11_555 1_555 11_455 + O1 O1 O1 64.35(2) 11_555 1_555 11_554 + O1 O1 O1 125.745(8) 11_555 1_555 3_554 + O1 O1 O1 62.872(4) 11_555 1_555 2_665 + O1 O1 Ti1 117.128(4) 11_555 1_555 1_555 + O1 O1 Ti1 45.490(8) 11_555 1_555 3_555 + O1 O1 Ti1 96.192(19) 11_555 1_555 3_554 + O1 O1 O1 106.471(11) 3_544 1_555 11_555 + O1 O1 O1 159.046(3) 3_544 1_555 3_555 + O1 O1 O1 64.35(2) 3_544 1_555 3_545 + O1 O1 O1 89.019(15) 3_544 1_555 11_455 + O1 O1 O1 73.529(11) 3_544 1_555 11_554 + O1 O1 O1 111.52(2) 3_544 1_555 3_554 + O1 O1 O1 135.490(8) 3_544 1_555 2_665 + O1 O1 Ti1 44.510(8) 3_544 1_555 1_555 + O1 O1 Ti1 150.261(3) 3_544 1_555 3_555 + O1 O1 Ti1 93.41(2) 3_544 1_555 3_554 + O1 O1 O1 54.255(8) 11_454 1_555 3_544 + O1 O1 O1 159.046(3) 11_454 1_555 11_555 + O1 O1 O1 106.471(11) 11_454 1_555 3_555 + O1 O1 O1 89.019(15) 11_454 1_555 3_545 + O1 O1 O1 64.35(2) 11_454 1_555 11_455 + O1 O1 O1 111.52(2) 11_454 1_555 11_554 + O1 O1 O1 73.529(11) 11_454 1_555 3_554 + O1 O1 O1 135.490(8) 11_454 1_555 2_665 + O1 O1 Ti1 44.510(8) 11_454 1_555 1_555 + O1 O1 Ti1 150.261(3) 11_454 1_555 3_555 + O1 O1 Ti1 93.41(2) 11_454 1_555 3_554 + O1 O1 O1 122.173(12) 1_556 1_555 11_454 + O1 O1 O1 122.173(12) 1_556 1_555 3_544 + O1 O1 O1 57.827(12) 1_556 1_555 11_555 + O1 O1 O1 57.827(12) 1_556 1_555 3_555 + O1 O1 O1 57.827(12) 1_556 1_555 3_545 + O1 O1 O1 57.827(12) 1_556 1_555 11_455 + O1 O1 O1 122.173(12) 1_556 1_555 11_554 + O1 O1 O1 122.173(12) 1_556 1_555 3_554 + O1 O1 O1 90.000 1_556 1_555 2_665 + O1 O1 Ti1 90.000 1_556 1_555 1_555 + O1 O1 Ti1 40.575(13) 1_556 1_555 3_555 + O1 O1 Ti1 139.425(13) 1_556 1_555 3_554 + O1 O1 O1 180.000 1_554 1_555 1_556 + O1 O1 O1 57.827(12) 1_554 1_555 11_454 + O1 O1 O1 57.827(12) 1_554 1_555 3_544 + O1 O1 O1 122.173(12) 1_554 1_555 11_555 + O1 O1 O1 122.173(12) 1_554 1_555 3_555 + O1 O1 O1 122.173(12) 1_554 1_555 3_545 + O1 O1 O1 122.173(12) 1_554 1_555 11_455 + O1 O1 O1 57.827(12) 1_554 1_555 11_554 + O1 O1 O1 57.827(12) 1_554 1_555 3_554 + O1 O1 O1 90.000 1_554 1_555 2_665 + O1 O1 Ti1 90.000 1_554 1_555 1_555 + O1 O1 Ti1 139.425(13) 1_554 1_555 3_555 + O1 O1 Ti1 40.575(13) 1_554 1_555 3_554 +####### End powder crystal structure ####### + + +####### Begin phase and diffractogram information ####### +data_Anatase_50004_degaussa_raw_05 +_audit_dataset.id 3eb54f2e-5c48-4748-89f2-6d417efd205c +_pd_phase.id Anatase_50004 +_pd_diffractogram.id degaussa_raw_05 +_pd_phase_mass.percent 87.4(4) +loop_ +_refln.id +_refln.index_h +_refln.index_k +_refln.index_l +_refln.d_spacing +_refln.wavelength_id +_refln.F_squared_calc +_refln.F_squared_meas +004 0 0 4 2.380494 0 5.442863 5.282967 +008 0 0 8 1.190247 0 0.677556 0.669236 +101 1 0 1 3.520815 0 11.002468 11.163847 +103 1 0 3 2.433210 0 1.392787 1.364657 +105 1 0 5 1.701595 0 10.382290 10.162068 +107 1 0 7 1.280291 0 0.758075 0.747252 +109 1 0 9 1.019024 0 2.869231 3.338448 +112 1 1 2 2.335078 0 1.733063 1.735858 +116 1 1 6 1.365469 0 6.081713 6.630946 +200 2 0 0 1.894687 0 12.749379 12.892094 +202 2 0 2 1.760408 0 0.000000 0.000000 +204 2 0 4 1.482446 0 11.084527 12.246778 +206 2 0 6 1.216605 0 0.000000 0.000000 +208 2 0 8 1.007874 0 2.026690 2.461768 +211 2 1 1 1.668442 0 10.849474 10.872032 +213 2 1 3 1.494923 0 2.654808 2.954239 +215 2 1 5 1.265989 0 11.461105 11.597362 +217 2 1 7 1.060810 0 1.246888 1.284678 +220 2 2 0 1.339746 0 6.638619 6.959077 +224 2 2 4 1.167539 0 6.833116 6.783704 +301 3 0 1 1.252155 0 3.276411 3.296014 +303 3 0 3 1.173605 0 1.024552 0.992490 +305 3 0 5 1.052631 0 3.699761 4.108060 +312 3 1 2 1.162062 0 3.242045 3.301282 +314 3 1 4 1.070343 0 0.000000 0.000000 +316 3 1 6 0.956308 0 5.925569 5.995614 +321 3 2 1 1.044639 0 4.439906 4.847530 +323 3 2 3 0.997710 0 1.585861 1.795012 +400 4 0 0 0.947343 0 2.885180 2.780553 +loop_ +_pd_calc_component.point_id +_pd_calc_component.intensity_net + 0 0.746940 + 1 0.751043 + 2 0.755079 + 3 0.759143 + 4 0.763240 + 5 0.767371 + 6 0.771535 + 7 0.775734 + 8 0.779968 + 9 0.784236 + 10 0.788540 + 11 0.792879 + 12 0.797255 + 13 0.801667 + 14 0.806116 + 15 0.810603 + 16 0.815127 + 17 0.819690 + 18 0.824291 + 19 0.828932 + 20 0.833612 + 21 0.838332 + 22 0.843093 + 23 0.847895 + 24 0.852738 + 25 0.857624 + 26 0.862553 + 27 0.867526 + 28 0.872543 + 29 0.877605 + 30 0.882715 + 31 0.887872 + 32 0.893081 + 33 0.898342 + 34 0.903660 + 35 0.909040 + 36 0.914488 + 37 0.920011 + 38 0.925621 + 39 0.931329 + 40 0.937151 + 41 0.943097 + 42 0.949173 + 43 0.955344 + 44 0.961505 + 45 0.967528 + 46 0.973451 + 47 0.979400 + 48 0.985402 + 49 0.991460 + 50 0.997575 + 51 1.003747 + 52 1.009976 + 53 1.016264 + 54 1.022612 + 55 1.029019 + 56 1.035488 + 57 1.042018 + 58 1.048611 + 59 1.055267 + 60 1.061986 + 61 1.068771 + 62 1.075622 + 63 1.082539 + 64 1.089523 + 65 1.096576 + 66 1.103698 + 67 1.110890 + 68 1.118153 + 69 1.125488 + 70 1.132896 + 71 1.140378 + 72 1.147935 + 73 1.155568 + 74 1.163278 + 75 1.171065 + 76 1.178932 + 77 1.186879 + 78 1.194907 + 79 1.203017 + 80 1.211211 + 81 1.219489 + 82 1.227853 + 83 1.236304 + 84 1.244843 + 85 1.253472 + 86 1.262191 + 87 1.271002 + 88 1.279906 + 89 1.288905 + 90 1.297999 + 91 1.307191 + 92 1.316482 + 93 1.325872 + 94 1.335365 + 95 1.344960 + 96 1.354659 + 97 1.364465 + 98 1.374378 + 99 1.384400 + 100 1.394533 + 101 1.404778 + 102 1.415137 + 103 1.425612 + 104 1.436204 + 105 1.446916 + 106 1.457749 + 107 1.468704 + 108 1.479785 + 109 1.490992 + 110 1.502327 + 111 1.513793 + 112 1.525392 + 113 1.537125 + 114 1.548995 + 115 1.561004 + 116 1.573154 + 117 1.585447 + 118 1.597885 + 119 1.610472 + 120 1.623208 + 121 1.636097 + 122 1.649141 + 123 1.662343 + 124 1.675704 + 125 1.689229 + 126 1.702918 + 127 1.716776 + 128 1.730804 + 129 1.745006 + 130 1.759384 + 131 1.773942 + 132 1.788683 + 133 1.803608 + 134 1.818723 + 135 1.834029 + 136 1.849531 + 137 1.865231 + 138 1.881135 + 139 1.897245 + 140 1.913567 + 141 1.930105 + 142 1.946868 + 143 1.963862 + 144 1.981098 + 145 1.998589 + 146 2.016352 + 147 2.034412 + 148 2.052796 + 149 2.071544 + 150 2.090709 + 151 2.110364 + 152 2.130610 + 153 2.151583 + 154 2.173463 + 155 2.196481 + 156 2.220912 + 157 2.247015 + 158 2.274828 + 159 2.303719 + 160 2.331986 + 161 2.357650 + 162 2.380987 + 163 2.403856 + 164 2.426968 + 165 2.450413 + 166 2.474201 + 167 2.498338 + 168 2.522831 + 169 2.547688 + 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109.663736 109.637800 20.000000 0.050000 15.714398 13.576806 + 6289 109.677995 109.652064 20.000000 0.050000 15.663443 13.588225 + 6290 109.692255 109.666328 23.000000 0.043478 15.614715 13.599663 + 6291 109.706514 109.680592 18.000000 0.055556 15.568180 13.611119 + 6292 109.720774 109.694856 15.000000 0.066667 15.523795 13.622595 + 6293 109.735033 109.709121 8.000000 0.125000 15.481505 13.634089 + 6294 109.749293 109.723385 10.000000 0.100000 15.441252 13.645601 + 6295 109.763552 109.737649 10.000000 0.100000 15.402972 13.657133 + 6296 109.777812 109.751913 16.000000 0.062500 15.366613 13.668683 + 6297 109.792071 109.766177 22.000000 0.045455 15.332158 13.680252 + 6298 109.806331 109.780441 14.000000 0.071429 15.299604 13.691839 + 6299 109.820590 109.794705 11.000000 0.090909 15.268862 13.703446 + 6300 109.834850 109.808969 9.000000 0.111111 15.239811 13.715071 + 6301 109.849109 109.823233 22.000000 0.045455 15.212373 13.726715 + 6302 109.863369 109.837497 13.000000 0.076923 15.186479 13.738378 + 6303 109.877628 109.851761 18.000000 0.055556 15.162064 13.750060 + 6304 109.891888 109.866025 14.000000 0.071429 15.139066 13.761760 + 6305 109.906147 109.880290 17.000000 0.058824 15.117422 13.773480 + 6306 109.920407 109.894554 19.000000 0.052632 15.097076 13.785218 + 6307 109.934666 109.908818 17.000000 0.058824 15.077969 13.796975 + 6308 109.948926 109.923082 11.000000 0.090909 15.060046 13.808752 + 6309 109.963185 109.937346 13.000000 0.076923 15.043255 13.820547 + 6310 109.977445 109.951610 13.000000 0.076923 15.027546 13.832361 + 6311 109.991704 109.965874 14.000000 0.071429 15.012869 13.844194 + 6312 110.005964 109.980138 15.000000 0.066667 14.999178 13.856046 +####### End powder diffraction data ####### + + +####### Begin wavelength information ####### +data_degaussa_raw_06_wavelength +_audit_dataset.id 3eb54f2e-5c48-4748-89f2-6d417efd205c +_diffrn_radiation.id big_tube +_diffrn_radiation.probe x-ray +loop_ +_diffrn_radiation_wavelength.id +_diffrn_radiation_wavelength.wt +_diffrn_radiation_wavelength.value +0 0.5691000 1.5405960 +1 0.0159000 1.5347530 +2 0.0762000 1.5410580 +3 0.2517000 1.5444100 +4 0.0871000 1.5447210 +_diffrn_source.current 40 +_diffrn_source.device tube +_diffrn_source.power 1600 +_diffrn_source.voltage 40 +_diffrn_source.target Cu +####### End wavelength information ####### + +####### Begin instrument information ####### +data_degaussa_raw_06_instrument +_audit_dataset.id 3eb54f2e-5c48-4748-89f2-6d417efd205c +_pd_instr.id INST +_pd_instr.radiation_id big_tube +_pd_instr.cons_illum_flag no +_pd_instr.divg_eq_mono_spec 0.6 +_pd_instr.detector_circle_radius 250 +_pd_instr.geometry Bragg-Brentano +_pd_instr.soller_ax_mono_spec 4 + +_pd_instr_detector.id A +_pd_instr_detector.instr_id INST +_pd_instr.divg_eq_spec_detc 6.84 +_pd_instr.soller_ax_spec_detc 4 +####### End instrument information ####### + +####### Begin preferred orientation information ####### +data_Rutile_60005_degaussa_raw_06_preferred_orientation +_audit_dataset.id 3eb54f2e-5c48-4748-89f2-6d417efd205c +_pd_phase.id Rutile_60005 +_pd_diffractogram.id degaussa_raw_06 +_pd_pref_orient.geom srefln +loop_ +_pd_pref_orient_March_Dollase.id +_pd_pref_orient_March_Dollase.hkl +_pd_pref_orient_March_Dollase.r +0 [ 1 1 0 ] 1.01(3) +####### End preferred orientation information ####### + +####### Begin powder crystal structure ####### +data_Anatase_60005 +_audit_dataset.id 3eb54f2e-5c48-4748-89f2-6d417efd205c + +_pd_phase.id Anatase_60005 +_pd_phase.name Anatase +_model.id Anatase_60005 +_structure.id ana_STR__06 +_space_group.id I_41/a_m_d_S +_model.structure_id ana_STR__06 +_structure.diffrn_id 250C +_structure.space_group_id I_41/a_m_d_S + +_cell.length_a 3.7899(7) +_cell.length_b 3.7899(7) +_cell.length_c 9.529(2) +_cell.angle_alpha 90 +_cell.angle_beta 90 +_cell.angle_gamma 90 +_cell.volume 136.87(6) +_cell.formula_units_Z 2 +_chemical_formula.weight 159.7316 +_chemical_formula.sum +;O2 Ti +; +_pd_phase.density_diffrn 3.8758(17) +_pd_phase.atten_coef_mu_calc 48.15(2) +_pd_phase.mass_atten_coef_mu_calc 124.239925 +_cell_measurement.theta_min 10 +_cell_measurement.theta_max 55.002982 +_space_group.crystal_system tetragonal +_space_group.name_H-M_alt +;I_41/a_m_d_S +; +loop_ + _space_group_symop.id + _space_group_symop.operation_xyz + 1 'x, y, z ' + 2 '-x, y, z ' + 3 '-x+1/2, -y+1/2, z+1/2 ' + 4 '-x+1/2, y, -z-1/4 ' + 5 '-y, -x, -z ' + 6 '-y, x+1/2, z+1/4 ' + 7 '-y+1/2, -x, z-1/4 ' + 8 '-y+1/2, x+1/2, -z+1/2 ' + 9 'y, -x, -z ' + 10 'y, x+1/2, z+1/4 ' + 11 'y+1/2, -x, z-1/4 ' + 12 'y+1/2, x+1/2, -z+1/2 ' + 13 'x, -y+1/2, -z+1/4 ' + 14 '-x, -y+1/2, -z+1/4 ' + 15 'x+1/2, -y+1/2, z+1/2 ' + 16 'x+1/2, y, -z-1/4 ' + 17 'x+1/2, y+1/2, z+1/2 ' + 18 '-x+1/2, y+1/2, z+1/2 ' + 19 '-x, -y, z ' + 20 '-x, y+1/2, -z+1/4 ' + 21 '-y+1/2, -x+1/2, -z+1/2 ' + 22 '-y+1/2, x, z-1/4 ' + 23 '-y, -x+1/2, z+1/4 ' + 24 '-y, x, -z ' + 25 'y+1/2, -x+1/2, -z+1/2 ' + 26 'y+1/2, x, z-1/4 ' + 27 'y, -x+1/2, z+1/4 ' + 28 'y, x, -z ' + 29 'x+1/2, -y, -z-1/4 ' + 30 '-x+1/2, -y, -z-1/4 ' + 31 'x, -y, z ' + 32 'x, y+1/2, -z+1/4 ' +loop_ + _atom_site.label + _atom_site.type_symbol + _atom_site.site_symmetry_multiplicity + _atom_site.fract_x + _atom_site.fract_y + _atom_site.fract_z + _atom_site.occupancy + _atom_site.B_iso_or_equiv + Ti1 Ti+4 4 0 0 0 1 0.81(6) + O1 O-2 8 0 0 0.2081 1 1.48(14) +loop_ + _geom_bond_atom_site_label_1 + _geom_bond_atom_site_label_2 + _geom_bond_distance + _geom_bond_site_symmetry_1 + _geom_bond_site_symmetry_2 + Ti1 O1 1.9366(4) 1_555 13_545 + Ti1 O1 1.9366(4) 1_555 7_555 + Ti1 O1 1.9366(4) 1_555 13_555 + Ti1 O1 1.9366(4) 1_555 7_455 + Ti1 O1 1.9830(4) 1_555 5_555 + Ti1 O1 1.9830(4) 1_555 1_555 + Ti1 Ti1 3.0440(4) 1_555 6_545 + Ti1 Ti1 3.0440(4) 1_555 4_555 + Ti1 Ti1 3.0440(4) 1_555 6_555 + Ti1 Ti1 3.0440(4) 1_555 4_455 + O1 Ti1 1.9366(4) 1_555 6_545 + O1 Ti1 1.9366(4) 1_555 6_555 + O1 Ti1 1.9830(4) 1_555 1_555 + O1 O1 2.4696(4) 1_555 13_555 + O1 O1 2.4696(4) 1_555 13_545 + O1 O1 2.7963(5) 1_555 8_545 + O1 O1 2.7963(5) 1_555 8_455 + O1 O1 2.7963(5) 1_555 8_445 + O1 O1 2.7963(5) 1_555 8_555 + O1 O1 3.0440(4) 1_555 6_545 + O1 O1 3.0440(4) 1_555 7_555 + O1 O1 3.0440(4) 1_555 7_455 + O1 O1 3.0440(4) 1_555 6_555 + loop_ + _geom_angle_atom_site_label_1 + _geom_angle_atom_site_label_2 + _geom_angle_atom_site_label_3 + _geom_angle + _geom_angle_site_symmetry_1 + _geom_angle_site_symmetry_2 + _geom_angle_site_symmetry_3 + O1 Ti1 O1 92.4363(13) 7_555 1_555 13_545 + O1 Ti1 O1 92.4363(13) 13_555 1_555 7_555 + O1 Ti1 O1 156.203(7) 13_555 1_555 13_545 + O1 Ti1 O1 92.4363(13) 7_455 1_555 13_555 + O1 Ti1 O1 156.203(7) 7_455 1_555 7_555 + O1 Ti1 O1 92.4363(13) 7_455 1_555 13_545 + O1 Ti1 O1 78.102(3) 5_555 1_555 7_455 + O1 Ti1 O1 101.898(3) 5_555 1_555 13_555 + O1 Ti1 O1 78.102(3) 5_555 1_555 7_555 + O1 Ti1 O1 101.898(3) 5_555 1_555 13_545 + O1 Ti1 O1 180.000 1_555 1_555 5_555 + O1 Ti1 O1 101.898(3) 1_555 1_555 7_455 + O1 Ti1 O1 78.102(3) 1_555 1_555 13_555 + O1 Ti1 O1 101.898(3) 1_555 1_555 7_555 + O1 Ti1 O1 78.102(3) 1_555 1_555 13_545 + Ti1 Ti1 O1 38.500(8) 6_545 1_555 1_555 + Ti1 Ti1 O1 141.500(8) 6_545 1_555 5_555 + Ti1 Ti1 O1 99.285(4) 6_545 1_555 7_455 + Ti1 Ti1 O1 116.602(11) 6_545 1_555 13_555 + Ti1 Ti1 O1 99.285(4) 6_545 1_555 7_555 + Ti1 Ti1 O1 39.602(5) 6_545 1_555 13_545 + Ti1 Ti1 Ti1 127.769(10) 4_555 1_555 6_545 + Ti1 Ti1 O1 141.500(8) 4_555 1_555 1_555 + Ti1 Ti1 O1 38.500(8) 4_555 1_555 5_555 + Ti1 Ti1 O1 116.602(11) 4_555 1_555 7_455 + Ti1 Ti1 O1 99.285(4) 4_555 1_555 13_555 + Ti1 Ti1 O1 39.602(5) 4_555 1_555 7_555 + Ti1 Ti1 O1 99.285(4) 4_555 1_555 13_545 + Ti1 Ti1 Ti1 127.769(10) 6_555 1_555 4_555 + Ti1 Ti1 Ti1 77.000(16) 6_555 1_555 6_545 + Ti1 Ti1 O1 38.500(8) 6_555 1_555 1_555 + Ti1 Ti1 O1 141.500(8) 6_555 1_555 5_555 + Ti1 Ti1 O1 99.285(4) 6_555 1_555 7_455 + Ti1 Ti1 O1 39.602(5) 6_555 1_555 13_555 + Ti1 Ti1 O1 99.285(4) 6_555 1_555 7_555 + Ti1 Ti1 O1 116.602(11) 6_555 1_555 13_545 + Ti1 Ti1 Ti1 127.769(10) 4_455 1_555 6_555 + Ti1 Ti1 Ti1 77.000(16) 4_455 1_555 4_555 + Ti1 Ti1 Ti1 127.769(10) 4_455 1_555 6_545 + Ti1 Ti1 O1 141.500(8) 4_455 1_555 1_555 + Ti1 Ti1 O1 38.500(8) 4_455 1_555 5_555 + Ti1 Ti1 O1 39.602(5) 4_455 1_555 7_455 + Ti1 Ti1 O1 99.285(4) 4_455 1_555 13_555 + Ti1 Ti1 O1 116.602(11) 4_455 1_555 7_555 + Ti1 Ti1 O1 99.285(4) 4_455 1_555 13_545 + Ti1 O1 Ti1 156.203(7) 6_555 1_555 6_545 + Ti1 O1 Ti1 101.898(3) 1_555 1_555 6_555 + Ti1 O1 Ti1 101.898(3) 1_555 1_555 6_545 + O1 O1 Ti1 50.112(8) 13_555 1_555 1_555 + O1 O1 Ti1 51.786(11) 13_555 1_555 6_555 + O1 O1 Ti1 152.011(5) 13_555 1_555 6_545 + O1 O1 O1 100.225(16) 13_545 1_555 13_555 + O1 O1 Ti1 50.112(8) 13_545 1_555 1_555 + O1 O1 Ti1 152.011(5) 13_545 1_555 6_555 + O1 O1 Ti1 51.786(11) 13_545 1_555 6_545 + O1 O1 O1 70.316(9) 8_545 1_555 13_545 + O1 O1 O1 134.6764(5) 8_545 1_555 13_555 + O1 O1 Ti1 106.593(4) 8_545 1_555 1_555 + O1 O1 Ti1 127.173(4) 8_545 1_555 6_555 + O1 O1 Ti1 43.7819(7) 8_545 1_555 6_545 + O1 O1 O1 146.814(9) 8_455 1_555 8_545 + O1 O1 O1 134.6764(5) 8_455 1_555 13_545 + O1 O1 O1 70.316(9) 8_455 1_555 13_555 + O1 O1 Ti1 106.593(4) 8_455 1_555 1_555 + O1 O1 Ti1 43.7819(7) 8_455 1_555 6_555 + O1 O1 Ti1 127.173(4) 8_455 1_555 6_545 + O1 O1 O1 85.322(2) 8_445 1_555 8_455 + O1 O1 O1 85.322(2) 8_445 1_555 8_545 + O1 O1 O1 70.316(9) 8_445 1_555 13_545 + O1 O1 O1 134.6764(5) 8_445 1_555 13_555 + O1 O1 Ti1 106.593(4) 8_445 1_555 1_555 + O1 O1 Ti1 127.173(4) 8_445 1_555 6_555 + O1 O1 Ti1 43.7819(7) 8_445 1_555 6_545 + O1 O1 O1 146.814(9) 8_555 1_555 8_445 + O1 O1 O1 85.322(2) 8_555 1_555 8_455 + O1 O1 O1 85.322(2) 8_555 1_555 8_545 + O1 O1 O1 134.6764(5) 8_555 1_555 13_545 + O1 O1 O1 70.316(9) 8_555 1_555 13_555 + O1 O1 Ti1 106.593(4) 8_555 1_555 1_555 + O1 O1 Ti1 43.7819(7) 8_555 1_555 6_555 + O1 O1 Ti1 127.173(4) 8_555 1_555 6_545 + O1 O1 O1 101.441(10) 6_545 1_555 8_555 + O1 O1 O1 49.808595(19) 6_545 1_555 8_445 + O1 O1 O1 101.441(10) 6_545 1_555 8_455 + O1 O1 O1 49.808595(19) 6_545 1_555 8_545 + O1 O1 O1 91.388(16) 6_545 1_555 13_545 + O1 O1 O1 168.38780(8) 6_545 1_555 13_555 + O1 O1 Ti1 141.500(8) 6_545 1_555 1_555 + O1 O1 Ti1 116.602(11) 6_545 1_555 6_555 + O1 O1 Ti1 39.602(5) 6_545 1_555 6_545 + O1 O1 O1 127.769(10) 7_555 1_555 6_545 + O1 O1 O1 78.559(10) 7_555 1_555 8_555 + O1 O1 O1 130.191405(19) 7_555 1_555 8_445 + O1 O1 O1 130.191405(19) 7_555 1_555 8_455 + O1 O1 O1 78.559(10) 7_555 1_555 8_545 + O1 O1 O1 59.876(9) 7_555 1_555 13_545 + O1 O1 O1 59.876(9) 7_555 1_555 13_555 + O1 O1 Ti1 38.500(8) 7_555 1_555 1_555 + O1 O1 Ti1 99.285(4) 7_555 1_555 6_555 + O1 O1 Ti1 99.285(4) 7_555 1_555 6_545 + O1 O1 O1 77.000(16) 7_455 1_555 7_555 + O1 O1 O1 127.769(10) 7_455 1_555 6_545 + O1 O1 O1 130.191405(19) 7_455 1_555 8_555 + O1 O1 O1 78.559(10) 7_455 1_555 8_445 + O1 O1 O1 78.559(10) 7_455 1_555 8_455 + O1 O1 O1 130.191405(19) 7_455 1_555 8_545 + O1 O1 O1 59.876(9) 7_455 1_555 13_545 + O1 O1 O1 59.876(9) 7_455 1_555 13_555 + O1 O1 Ti1 38.500(8) 7_455 1_555 1_555 + O1 O1 Ti1 99.285(4) 7_455 1_555 6_555 + O1 O1 Ti1 99.285(4) 7_455 1_555 6_545 + O1 O1 O1 127.769(10) 6_555 1_555 7_455 + O1 O1 O1 127.769(10) 6_555 1_555 7_555 + O1 O1 O1 77.000(16) 6_555 1_555 6_545 + O1 O1 O1 49.808595(19) 6_555 1_555 8_555 + O1 O1 O1 101.441(10) 6_555 1_555 8_445 + O1 O1 O1 49.808595(19) 6_555 1_555 8_455 + O1 O1 O1 101.441(10) 6_555 1_555 8_545 + O1 O1 O1 168.38780(8) 6_555 1_555 13_545 + O1 O1 O1 91.388(16) 6_555 1_555 13_555 + O1 O1 Ti1 141.500(8) 6_555 1_555 1_555 + O1 O1 Ti1 39.602(5) 6_555 1_555 6_555 + O1 O1 Ti1 116.602(11) 6_555 1_555 6_545 +####### End powder crystal structure ####### + + +####### Begin powder crystal structure ####### +data_Rutile_60005 +_audit_dataset.id 3eb54f2e-5c48-4748-89f2-6d417efd205c + +_pd_phase.id Rutile_60005 +_pd_phase.name Rutile +_model.id Rutile_60005 +_structure.id Rutile_60005 +_space_group.id Rutile_60005 +_model.structure_id Rutile_60005 +_structure.diffrn_id 250C +_structure.space_group_id Rutile_60005 + +_cell.length_a 4.6035(11) +_cell.length_b 4.6035(11) +_cell.length_c 2.9657(10) +_cell.angle_alpha 90 +_cell.angle_beta 90 +_cell.angle_gamma 90 +_cell.volume 62.85(4) +_cell.formula_units_Z 2 +_chemical_formula.weight 79.8658 +_chemical_formula.sum +;O2 Ti +; +_pd_phase.density_diffrn 4.220(2) +_pd_phase.atten_coef_mu_calc 52.43(3) +_pd_phase.mass_atten_coef_mu_calc 124.239925 +_cell_measurement.theta_min 10 +_cell_measurement.theta_max 55.002982 +_space_group.crystal_system tetragonal +_space_group.name_H-M_alt +;P_42/m_n_m +; +loop_ + _space_group_symop.id + _space_group_symop.operation_xyz + 1 'x, y, z ' + 2 '-x, -y, z ' + 3 '-x+1/2, y+1/2, -z+1/2 ' + 4 '-x+1/2, y+1/2, z+1/2 ' + 5 '-y, -x, -z ' + 6 '-y, -x, z ' + 7 '-y+1/2, x+1/2, -z+1/2 ' + 8 '-y+1/2, x+1/2, z+1/2 ' + 9 'y, x, -z ' + 10 'y, x, z ' + 11 'y+1/2, -x+1/2, -z+1/2 ' + 12 'y+1/2, -x+1/2, z+1/2 ' + 13 'x, y, -z ' + 14 '-x, -y, -z ' + 15 'x+1/2, -y+1/2, -z+1/2 ' + 16 'x+1/2, -y+1/2, z+1/2 ' +loop_ + _atom_site.label + _atom_site.type_symbol + _atom_site.site_symmetry_multiplicity + _atom_site.fract_x + _atom_site.fract_y + _atom_site.fract_z + _atom_site.occupancy + _atom_site.B_iso_or_equiv + Ti1 Ti+4 2 0 0 0 1 0.81(6) + O1 O-2 4 0.30499 0.30499 0 1 1.48(14) +loop_ + _geom_bond_atom_site_label_1 + _geom_bond_atom_site_label_2 + _geom_bond_distance + _geom_bond_site_symmetry_1 + _geom_bond_site_symmetry_2 + Ti1 O1 1.9521(4) 1_555 3_544 + Ti1 O1 1.9521(4) 1_555 3_545 + Ti1 O1 1.9521(4) 1_555 11_454 + Ti1 O1 1.9521(4) 1_555 11_455 + Ti1 O1 1.9856(5) 1_555 1_555 + Ti1 O1 1.9856(5) 1_555 2_555 + Ti1 Ti1 2.9657(10) 1_555 1_554 + Ti1 Ti1 2.9657(10) 1_555 1_556 + O1 Ti1 1.9521(4) 1_555 3_554 + O1 Ti1 1.9521(4) 1_555 3_555 + O1 Ti1 1.9856(5) 1_555 1_555 + O1 O1 2.5392(6) 1_555 2_665 + O1 O1 2.7845(5) 1_555 11_554 + O1 O1 2.7845(5) 1_555 3_554 + O1 O1 2.7845(5) 1_555 3_545 + O1 O1 2.7845(5) 1_555 11_455 + O1 O1 2.7845(5) 1_555 11_555 + O1 O1 2.7845(5) 1_555 3_555 + O1 O1 2.7845(5) 1_555 3_544 + O1 O1 2.7845(5) 1_555 11_454 + O1 O1 2.9657(10) 1_555 1_556 + O1 O1 2.9657(10) 1_555 1_554 + loop_ + _geom_angle_atom_site_label_1 + _geom_angle_atom_site_label_2 + _geom_angle_atom_site_label_3 + _geom_angle + _geom_angle_site_symmetry_1 + _geom_angle_site_symmetry_2 + _geom_angle_site_symmetry_3 + O1 Ti1 O1 98.86(2) 3_545 1_555 3_544 + O1 Ti1 O1 180.000 11_454 1_555 3_545 + O1 Ti1 O1 81.14(2) 11_454 1_555 3_544 + O1 Ti1 O1 98.86(2) 11_455 1_555 11_454 + O1 Ti1 O1 81.14(2) 11_455 1_555 3_545 + O1 Ti1 O1 180.000 11_455 1_555 3_544 + O1 Ti1 O1 90.000 1_555 1_555 11_455 + O1 Ti1 O1 90.000 1_555 1_555 11_454 + O1 Ti1 O1 90.0000000000000(15) 1_555 1_555 3_545 + O1 Ti1 O1 90.0000000000002(15) 1_555 1_555 3_544 + O1 Ti1 O1 180.000 2_555 1_555 1_555 + O1 Ti1 O1 90.000 2_555 1_555 11_455 + O1 Ti1 O1 90.000 2_555 1_555 11_454 + O1 Ti1 O1 90.000 2_555 1_555 3_545 + O1 Ti1 O1 90.000 2_555 1_555 3_544 + Ti1 Ti1 O1 90.000 1_554 1_555 2_555 + Ti1 Ti1 O1 90.000 1_554 1_555 1_555 + Ti1 Ti1 O1 139.430(12) 1_554 1_555 11_455 + Ti1 Ti1 O1 40.570(12) 1_554 1_555 11_454 + Ti1 Ti1 O1 139.430(12) 1_554 1_555 3_545 + Ti1 Ti1 O1 40.570(12) 1_554 1_555 3_544 + Ti1 Ti1 Ti1 180.000 1_556 1_555 1_554 + Ti1 Ti1 O1 90.000 1_556 1_555 2_555 + Ti1 Ti1 O1 90.000 1_556 1_555 1_555 + Ti1 Ti1 O1 40.570(12) 1_556 1_555 11_455 + Ti1 Ti1 O1 139.430(12) 1_556 1_555 11_454 + Ti1 Ti1 O1 40.570(12) 1_556 1_555 3_545 + Ti1 Ti1 O1 139.430(12) 1_556 1_555 3_544 + Ti1 O1 Ti1 98.86(2) 3_555 1_555 3_554 + Ti1 O1 Ti1 130.570(12) 1_555 1_555 3_555 + Ti1 O1 Ti1 130.570(12) 1_555 1_555 3_554 + O1 O1 Ti1 180.000 2_665 1_555 1_555 + O1 O1 Ti1 49.430(12) 2_665 1_555 3_555 + O1 O1 Ti1 49.430(12) 2_665 1_555 3_554 + O1 O1 O1 62.874(3) 11_554 1_555 2_665 + O1 O1 Ti1 117.126(3) 11_554 1_555 1_555 + O1 O1 Ti1 96.199(17) 11_554 1_555 3_555 + O1 O1 Ti1 45.487(7) 11_554 1_555 3_554 + O1 O1 O1 90.975(14) 3_554 1_555 11_554 + O1 O1 O1 62.874(3) 3_554 1_555 2_665 + O1 O1 Ti1 117.126(3) 3_554 1_555 1_555 + O1 O1 Ti1 96.199(17) 3_554 1_555 3_555 + O1 O1 Ti1 45.487(7) 3_554 1_555 3_554 + O1 O1 O1 159.047(3) 3_545 1_555 3_554 + O1 O1 O1 106.475(10) 3_545 1_555 11_554 + O1 O1 O1 135.487(7) 3_545 1_555 2_665 + O1 O1 Ti1 44.513(7) 3_545 1_555 1_555 + O1 O1 Ti1 93.40(2) 3_545 1_555 3_555 + O1 O1 Ti1 150.262(3) 3_545 1_555 3_554 + O1 O1 O1 54.253(7) 11_455 1_555 3_545 + O1 O1 O1 106.475(10) 11_455 1_555 3_554 + O1 O1 O1 159.047(3) 11_455 1_555 11_554 + O1 O1 O1 135.487(7) 11_455 1_555 2_665 + O1 O1 Ti1 44.513(7) 11_455 1_555 1_555 + O1 O1 Ti1 93.40(2) 11_455 1_555 3_555 + O1 O1 Ti1 150.262(3) 11_455 1_555 3_554 + O1 O1 O1 111.51(2) 11_555 1_555 11_455 + O1 O1 O1 73.525(10) 11_555 1_555 3_545 + O1 O1 O1 125.747(7) 11_555 1_555 3_554 + O1 O1 O1 64.35(2) 11_555 1_555 11_554 + O1 O1 O1 62.874(3) 11_555 1_555 2_665 + O1 O1 Ti1 117.126(3) 11_555 1_555 1_555 + O1 O1 Ti1 45.487(7) 11_555 1_555 3_555 + O1 O1 Ti1 96.199(17) 11_555 1_555 3_554 + O1 O1 O1 90.975(14) 3_555 1_555 11_555 + O1 O1 O1 73.525(10) 3_555 1_555 11_455 + O1 O1 O1 111.51(2) 3_555 1_555 3_545 + O1 O1 O1 64.35(2) 3_555 1_555 3_554 + O1 O1 O1 125.747(7) 3_555 1_555 11_554 + O1 O1 O1 62.874(3) 3_555 1_555 2_665 + O1 O1 Ti1 117.126(3) 3_555 1_555 1_555 + O1 O1 Ti1 45.487(7) 3_555 1_555 3_555 + O1 O1 Ti1 96.199(17) 3_555 1_555 3_554 + O1 O1 O1 159.047(3) 3_544 1_555 3_555 + O1 O1 O1 106.475(10) 3_544 1_555 11_555 + O1 O1 O1 89.025(14) 3_544 1_555 11_455 + O1 O1 O1 64.35(2) 3_544 1_555 3_545 + O1 O1 O1 111.51(2) 3_544 1_555 3_554 + O1 O1 O1 73.525(10) 3_544 1_555 11_554 + O1 O1 O1 135.487(7) 3_544 1_555 2_665 + O1 O1 Ti1 44.513(7) 3_544 1_555 1_555 + O1 O1 Ti1 150.262(3) 3_544 1_555 3_555 + O1 O1 Ti1 93.40(2) 3_544 1_555 3_554 + O1 O1 O1 54.253(7) 11_454 1_555 3_544 + O1 O1 O1 106.475(10) 11_454 1_555 3_555 + O1 O1 O1 159.047(3) 11_454 1_555 11_555 + O1 O1 O1 64.35(2) 11_454 1_555 11_455 + O1 O1 O1 89.025(14) 11_454 1_555 3_545 + O1 O1 O1 73.525(10) 11_454 1_555 3_554 + O1 O1 O1 111.51(2) 11_454 1_555 11_554 + O1 O1 O1 135.487(7) 11_454 1_555 2_665 + O1 O1 Ti1 44.513(7) 11_454 1_555 1_555 + O1 O1 Ti1 150.262(3) 11_454 1_555 3_555 + O1 O1 Ti1 93.40(2) 11_454 1_555 3_554 + O1 O1 O1 122.177(11) 1_556 1_555 11_454 + O1 O1 O1 122.177(11) 1_556 1_555 3_544 + O1 O1 O1 57.823(11) 1_556 1_555 3_555 + O1 O1 O1 57.823(11) 1_556 1_555 11_555 + O1 O1 O1 57.823(11) 1_556 1_555 11_455 + O1 O1 O1 57.823(11) 1_556 1_555 3_545 + O1 O1 O1 122.177(11) 1_556 1_555 3_554 + O1 O1 O1 122.177(11) 1_556 1_555 11_554 + O1 O1 O1 90.000 1_556 1_555 2_665 + O1 O1 Ti1 90.000 1_556 1_555 1_555 + O1 O1 Ti1 40.570(12) 1_556 1_555 3_555 + O1 O1 Ti1 139.430(12) 1_556 1_555 3_554 + O1 O1 O1 180.000 1_554 1_555 1_556 + O1 O1 O1 57.823(11) 1_554 1_555 11_454 + O1 O1 O1 57.823(11) 1_554 1_555 3_544 + O1 O1 O1 122.177(11) 1_554 1_555 3_555 + O1 O1 O1 122.177(11) 1_554 1_555 11_555 + O1 O1 O1 122.177(11) 1_554 1_555 11_455 + O1 O1 O1 122.177(11) 1_554 1_555 3_545 + O1 O1 O1 57.823(11) 1_554 1_555 3_554 + O1 O1 O1 57.823(11) 1_554 1_555 11_554 + O1 O1 O1 90.000 1_554 1_555 2_665 + O1 O1 Ti1 90.000 1_554 1_555 1_555 + O1 O1 Ti1 139.430(12) 1_554 1_555 3_555 + O1 O1 Ti1 40.570(12) 1_554 1_555 3_554 +####### End powder crystal structure ####### + + +####### Begin phase and diffractogram information ####### +data_Anatase_60005_degaussa_raw_06 +_audit_dataset.id 3eb54f2e-5c48-4748-89f2-6d417efd205c +_pd_phase.id Anatase_60005 +_pd_diffractogram.id degaussa_raw_06 +_pd_phase_mass.percent 87.4(4) +loop_ +_refln.id +_refln.index_h +_refln.index_k +_refln.index_l +_refln.d_spacing +_refln.wavelength_id +_refln.F_squared_calc +_refln.F_squared_meas +004 0 0 4 2.382268 0 5.401066 5.368673 +008 0 0 8 1.191134 0 0.684642 0.677209 +101 1 0 1 3.521589 0 10.948480 11.052721 +103 1 0 3 2.434413 0 1.406684 1.415711 +105 1 0 5 1.702654 0 10.226581 9.989106 +107 1 0 7 1.281156 0 0.785159 0.749730 +109 1 0 9 1.019739 0 2.793524 3.258898 +112 1 1 2 2.335739 0 1.764862 1.784238 +116 1 1 6 1.366271 0 6.042729 6.664316 +200 2 0 0 1.894945 0 12.574724 12.678962 +202 2 0 2 1.760794 0 0.000000 0.000000 +204 2 0 4 1.482998 0 10.933708 12.135097 +206 2 0 6 1.217206 0 0.000000 0.000000 +208 2 0 8 1.008451 0 2.051877 2.323314 +211 2 1 1 1.668701 0 10.748225 10.708766 +213 2 1 3 1.495329 0 2.697674 3.008669 +215 2 1 5 1.266502 0 11.198036 11.294183 +217 2 1 7 1.061347 0 1.299086 1.372788 +220 2 2 0 1.339929 0 6.493454 6.956922 +224 2 2 4 1.167869 0 6.704594 6.682917 +301 3 0 1 1.252340 0 3.233444 3.276051 +303 3 0 3 1.173863 0 1.045484 1.013388 +305 3 0 5 1.052971 0 3.587742 3.849113 +312 3 1 2 1.162263 0 3.341548 3.362227 +314 3 1 4 1.070621 0 0.000000 0.000000 +316 3 1 6 0.956650 0 5.863361 6.017256 +321 3 2 1 1.044789 0 4.365687 4.778692 +323 3 2 3 0.997906 0 1.624236 1.819826 +400 4 0 0 0.947473 0 2.780132 2.785695 +loop_ +_pd_calc_component.point_id +_pd_calc_component.intensity_net + 0 0.728900 + 1 0.733889 + 2 0.739096 + 3 0.744374 + 4 0.749403 + 5 0.753914 + 6 0.758078 + 7 0.762206 + 8 0.766363 + 9 0.770556 + 10 0.774782 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End powder diffraction data ####### + + +####### Begin wavelength information ####### +data_degaussa_raw_07_wavelength +_audit_dataset.id 3eb54f2e-5c48-4748-89f2-6d417efd205c +_diffrn_radiation.id big_tube +_diffrn_radiation.probe x-ray +loop_ +_diffrn_radiation_wavelength.id +_diffrn_radiation_wavelength.wt +_diffrn_radiation_wavelength.value +0 0.5691000 1.5405960 +1 0.0159000 1.5347530 +2 0.0762000 1.5410580 +3 0.2517000 1.5444100 +4 0.0871000 1.5447210 +_diffrn_source.current 40 +_diffrn_source.device tube +_diffrn_source.power 1600 +_diffrn_source.voltage 40 +_diffrn_source.target Cu +####### End wavelength information ####### + +####### Begin instrument information ####### +data_degaussa_raw_07_instrument +_audit_dataset.id 3eb54f2e-5c48-4748-89f2-6d417efd205c +_pd_instr.id INST +_pd_instr.radiation_id big_tube +_pd_instr.cons_illum_flag no +_pd_instr.divg_eq_mono_spec 0.6 +_pd_instr.detector_circle_radius 250 +_pd_instr.geometry Bragg-Brentano +_pd_instr.soller_ax_mono_spec 4 + +_pd_instr_detector.id A +_pd_instr_detector.instr_id INST +_pd_instr.divg_eq_spec_detc 6.84 +_pd_instr.soller_ax_spec_detc 4 +####### End instrument information ####### + +####### Begin preferred orientation information ####### +data_Rutile_70006_degaussa_raw_07_preferred_orientation +_audit_dataset.id 3eb54f2e-5c48-4748-89f2-6d417efd205c +_pd_phase.id Rutile_70006 +_pd_diffractogram.id degaussa_raw_07 +_pd_pref_orient.geom srefln +loop_ +_pd_pref_orient_March_Dollase.id +_pd_pref_orient_March_Dollase.hkl +_pd_pref_orient_March_Dollase.r +0 [ 1 1 0 ] 1.10(5) +####### End preferred orientation information ####### + +####### Begin powder crystal structure ####### +data_Anatase_70006 +_audit_dataset.id 3eb54f2e-5c48-4748-89f2-6d417efd205c + +_pd_phase.id Anatase_70006 +_pd_phase.name Anatase +_model.id Anatase_70006 +_structure.id ana_STR__07 +_space_group.id I_41/a_m_d_S +_model.structure_id ana_STR__07 +_structure.diffrn_id 300C +_structure.space_group_id I_41/a_m_d_S + +_cell.length_a 3.7908(7) +_cell.length_b 3.7908(7) +_cell.length_c 9.5353(18) +_cell.angle_alpha 90 +_cell.angle_beta 90 +_cell.angle_gamma 90 +_cell.volume 137.02(6) +_cell.formula_units_Z 2 +_chemical_formula.weight 159.7316 +_chemical_formula.sum +;O2 Ti +; +_pd_phase.density_diffrn 3.8715(16) +_pd_phase.atten_coef_mu_calc 48.099(19) +_pd_phase.mass_atten_coef_mu_calc 124.239925 +_cell_measurement.theta_min 10 +_cell_measurement.theta_max 55.002982 +_space_group.crystal_system tetragonal +_space_group.name_H-M_alt +;I_41/a_m_d_S +; +loop_ + _space_group_symop.id + _space_group_symop.operation_xyz + 1 'x, y, z ' + 2 '-x, y, z ' + 3 '-x+1/2, -y+1/2, z+1/2 ' + 4 '-x+1/2, y, -z-1/4 ' + 5 '-y, -x, -z ' + 6 '-y, x+1/2, z+1/4 ' + 7 '-y+1/2, -x, z-1/4 ' + 8 '-y+1/2, x+1/2, -z+1/2 ' + 9 'y, -x, -z ' + 10 'y, x+1/2, z+1/4 ' + 11 'y+1/2, -x, z-1/4 ' + 12 'y+1/2, x+1/2, -z+1/2 ' + 13 'x, -y+1/2, -z+1/4 ' + 14 '-x, -y+1/2, -z+1/4 ' + 15 'x+1/2, -y+1/2, z+1/2 ' + 16 'x+1/2, y, -z-1/4 ' + 17 'x+1/2, y+1/2, z+1/2 ' + 18 '-x+1/2, y+1/2, z+1/2 ' + 19 '-x, -y, z ' + 20 '-x, y+1/2, -z+1/4 ' + 21 '-y+1/2, -x+1/2, -z+1/2 ' + 22 '-y+1/2, x, z-1/4 ' + 23 '-y, -x+1/2, z+1/4 ' + 24 '-y, x, -z ' + 25 'y+1/2, -x+1/2, -z+1/2 ' + 26 'y+1/2, x, z-1/4 ' + 27 'y, -x+1/2, z+1/4 ' + 28 'y, x, -z ' + 29 'x+1/2, -y, -z-1/4 ' + 30 '-x+1/2, -y, -z-1/4 ' + 31 'x, -y, z ' + 32 'x, y+1/2, -z+1/4 ' +loop_ + _atom_site.label + _atom_site.type_symbol + _atom_site.site_symmetry_multiplicity + _atom_site.fract_x + _atom_site.fract_y + _atom_site.fract_z + _atom_site.occupancy + _atom_site.B_iso_or_equiv + Ti1 Ti+4 4 0 0 0 1 0.97(6) + O1 O-2 8 0 0 0.2081 1 1.69(14) +loop_ + _geom_bond_atom_site_label_1 + _geom_bond_atom_site_label_2 + _geom_bond_distance + _geom_bond_site_symmetry_1 + _geom_bond_site_symmetry_2 + Ti1 O1 1.9371(3) 1_555 13_545 + Ti1 O1 1.9371(3) 1_555 7_555 + Ti1 O1 1.9371(3) 1_555 13_555 + Ti1 O1 1.9371(3) 1_555 7_455 + Ti1 O1 1.9843(4) 1_555 5_555 + Ti1 O1 1.9843(4) 1_555 1_555 + Ti1 Ti1 3.0455(4) 1_555 6_545 + Ti1 Ti1 3.0455(4) 1_555 4_555 + Ti1 Ti1 3.0455(4) 1_555 6_555 + Ti1 Ti1 3.0455(4) 1_555 4_455 + O1 Ti1 1.9371(3) 1_555 6_545 + O1 Ti1 1.9371(3) 1_555 6_555 + O1 Ti1 1.9843(4) 1_555 1_555 + O1 O1 2.4706(3) 1_555 13_555 + O1 O1 2.4706(3) 1_555 13_545 + O1 O1 2.7971(5) 1_555 8_455 + O1 O1 2.7971(5) 1_555 8_545 + O1 O1 2.7971(5) 1_555 8_445 + O1 O1 2.7971(5) 1_555 8_555 + O1 O1 3.0455(4) 1_555 6_545 + O1 O1 3.0455(4) 1_555 7_555 + O1 O1 3.0455(4) 1_555 6_555 + O1 O1 3.0455(4) 1_555 7_455 + loop_ + _geom_angle_atom_site_label_1 + _geom_angle_atom_site_label_2 + _geom_angle_atom_site_label_3 + _geom_angle + _geom_angle_site_symmetry_1 + _geom_angle_site_symmetry_2 + _geom_angle_site_symmetry_3 + O1 Ti1 O1 92.4382(12) 7_555 1_555 13_545 + O1 Ti1 O1 92.4382(12) 13_555 1_555 7_555 + O1 Ti1 O1 156.194(6) 13_555 1_555 13_545 + O1 Ti1 O1 92.4382(12) 7_455 1_555 13_555 + O1 Ti1 O1 156.194(6) 7_455 1_555 7_555 + O1 Ti1 O1 92.4382(12) 7_455 1_555 13_545 + O1 Ti1 O1 78.097(3) 5_555 1_555 7_455 + O1 Ti1 O1 101.903(3) 5_555 1_555 13_555 + O1 Ti1 O1 78.097(3) 5_555 1_555 7_555 + O1 Ti1 O1 101.903(3) 5_555 1_555 13_545 + O1 Ti1 O1 180.000 1_555 1_555 5_555 + O1 Ti1 O1 101.903(3) 1_555 1_555 7_455 + O1 Ti1 O1 78.097(3) 1_555 1_555 13_555 + O1 Ti1 O1 101.903(3) 1_555 1_555 7_555 + O1 Ti1 O1 78.097(3) 1_555 1_555 13_545 + Ti1 Ti1 O1 38.489(7) 6_545 1_555 1_555 + Ti1 Ti1 O1 141.511(7) 6_545 1_555 5_555 + Ti1 Ti1 O1 99.291(3) 6_545 1_555 7_455 + Ti1 Ti1 O1 116.586(10) 6_545 1_555 13_555 + Ti1 Ti1 O1 99.291(3) 6_545 1_555 7_555 + Ti1 Ti1 O1 39.608(4) 6_545 1_555 13_545 + Ti1 Ti1 Ti1 127.783(9) 4_555 1_555 6_545 + Ti1 Ti1 O1 141.511(7) 4_555 1_555 1_555 + Ti1 Ti1 O1 38.489(7) 4_555 1_555 5_555 + Ti1 Ti1 O1 116.586(10) 4_555 1_555 7_455 + Ti1 Ti1 O1 99.291(3) 4_555 1_555 13_555 + Ti1 Ti1 O1 39.608(4) 4_555 1_555 7_555 + Ti1 Ti1 O1 99.291(3) 4_555 1_555 13_545 + Ti1 Ti1 Ti1 127.783(9) 6_555 1_555 4_555 + Ti1 Ti1 Ti1 76.977(15) 6_555 1_555 6_545 + Ti1 Ti1 O1 38.489(7) 6_555 1_555 1_555 + Ti1 Ti1 O1 141.511(7) 6_555 1_555 5_555 + Ti1 Ti1 O1 99.291(3) 6_555 1_555 7_455 + Ti1 Ti1 O1 39.608(4) 6_555 1_555 13_555 + Ti1 Ti1 O1 99.291(3) 6_555 1_555 7_555 + Ti1 Ti1 O1 116.586(10) 6_555 1_555 13_545 + Ti1 Ti1 Ti1 127.783(9) 4_455 1_555 6_555 + Ti1 Ti1 Ti1 76.977(15) 4_455 1_555 4_555 + Ti1 Ti1 Ti1 127.783(9) 4_455 1_555 6_545 + Ti1 Ti1 O1 141.511(7) 4_455 1_555 1_555 + Ti1 Ti1 O1 38.489(7) 4_455 1_555 5_555 + Ti1 Ti1 O1 39.608(4) 4_455 1_555 7_455 + Ti1 Ti1 O1 99.291(3) 4_455 1_555 13_555 + Ti1 Ti1 O1 116.586(10) 4_455 1_555 7_555 + Ti1 Ti1 O1 99.291(3) 4_455 1_555 13_545 + Ti1 O1 Ti1 156.194(6) 6_555 1_555 6_545 + Ti1 O1 Ti1 101.903(3) 1_555 1_555 6_555 + Ti1 O1 Ti1 101.903(3) 1_555 1_555 6_545 + O1 O1 Ti1 50.101(7) 13_555 1_555 1_555 + O1 O1 Ti1 51.802(10) 13_555 1_555 6_555 + O1 O1 Ti1 152.004(4) 13_555 1_555 6_545 + O1 O1 O1 100.201(15) 13_545 1_555 13_555 + O1 O1 Ti1 50.101(7) 13_545 1_555 1_555 + O1 O1 Ti1 152.004(4) 13_545 1_555 6_555 + O1 O1 Ti1 51.802(10) 13_545 1_555 6_545 + O1 O1 O1 134.6771(4) 8_455 1_555 13_545 + O1 O1 O1 70.329(8) 8_455 1_555 13_555 + O1 O1 Ti1 106.599(4) 8_455 1_555 1_555 + O1 O1 Ti1 43.7809(6) 8_455 1_555 6_555 + O1 O1 Ti1 127.167(4) 8_455 1_555 6_545 + O1 O1 O1 146.801(8) 8_545 1_555 8_455 + O1 O1 O1 70.329(8) 8_545 1_555 13_545 + O1 O1 O1 134.6771(4) 8_545 1_555 13_555 + O1 O1 Ti1 106.599(4) 8_545 1_555 1_555 + O1 O1 Ti1 127.167(4) 8_545 1_555 6_555 + O1 O1 Ti1 43.7809(6) 8_545 1_555 6_545 + O1 O1 O1 85.319(2) 8_445 1_555 8_545 + O1 O1 O1 85.319(2) 8_445 1_555 8_455 + O1 O1 O1 70.329(8) 8_445 1_555 13_545 + O1 O1 O1 134.6771(4) 8_445 1_555 13_555 + O1 O1 Ti1 106.599(4) 8_445 1_555 1_555 + O1 O1 Ti1 127.167(4) 8_445 1_555 6_555 + O1 O1 Ti1 43.7809(6) 8_445 1_555 6_545 + O1 O1 O1 146.801(8) 8_555 1_555 8_445 + O1 O1 O1 85.319(2) 8_555 1_555 8_545 + O1 O1 O1 85.319(2) 8_555 1_555 8_455 + O1 O1 O1 134.6771(4) 8_555 1_555 13_545 + O1 O1 O1 70.329(8) 8_555 1_555 13_555 + O1 O1 Ti1 106.599(4) 8_555 1_555 1_555 + O1 O1 Ti1 43.7809(6) 8_555 1_555 6_555 + O1 O1 Ti1 127.167(4) 8_555 1_555 6_545 + O1 O1 O1 101.427(9) 6_545 1_555 8_555 + O1 O1 O1 49.808622(16) 6_545 1_555 8_445 + O1 O1 O1 49.808622(16) 6_545 1_555 8_545 + O1 O1 O1 101.427(9) 6_545 1_555 8_455 + O1 O1 O1 91.411(15) 6_545 1_555 13_545 + O1 O1 O1 168.38792(7) 6_545 1_555 13_555 + O1 O1 Ti1 141.511(7) 6_545 1_555 1_555 + O1 O1 Ti1 116.586(10) 6_545 1_555 6_555 + O1 O1 Ti1 39.608(4) 6_545 1_555 6_545 + O1 O1 O1 127.783(9) 7_555 1_555 6_545 + O1 O1 O1 78.573(9) 7_555 1_555 8_555 + O1 O1 O1 130.191378(16) 7_555 1_555 8_445 + O1 O1 O1 78.573(9) 7_555 1_555 8_545 + O1 O1 O1 130.191378(16) 7_555 1_555 8_455 + O1 O1 O1 59.863(8) 7_555 1_555 13_545 + O1 O1 O1 59.863(8) 7_555 1_555 13_555 + O1 O1 Ti1 38.489(7) 7_555 1_555 1_555 + O1 O1 Ti1 99.291(3) 7_555 1_555 6_555 + O1 O1 Ti1 99.291(3) 7_555 1_555 6_545 + O1 O1 O1 127.783(9) 6_555 1_555 7_555 + O1 O1 O1 76.977(15) 6_555 1_555 6_545 + O1 O1 O1 49.808622(16) 6_555 1_555 8_555 + O1 O1 O1 101.427(9) 6_555 1_555 8_445 + O1 O1 O1 101.427(9) 6_555 1_555 8_545 + O1 O1 O1 49.808622(16) 6_555 1_555 8_455 + O1 O1 O1 168.38792(7) 6_555 1_555 13_545 + O1 O1 O1 91.411(15) 6_555 1_555 13_555 + O1 O1 Ti1 141.511(7) 6_555 1_555 1_555 + O1 O1 Ti1 39.608(4) 6_555 1_555 6_555 + O1 O1 Ti1 116.586(10) 6_555 1_555 6_545 + O1 O1 O1 127.783(9) 7_455 1_555 6_555 + O1 O1 O1 76.977(15) 7_455 1_555 7_555 + O1 O1 O1 127.783(9) 7_455 1_555 6_545 + O1 O1 O1 130.191378(16) 7_455 1_555 8_555 + O1 O1 O1 78.573(9) 7_455 1_555 8_445 + O1 O1 O1 130.191378(16) 7_455 1_555 8_545 + O1 O1 O1 78.573(9) 7_455 1_555 8_455 + O1 O1 O1 59.863(8) 7_455 1_555 13_545 + O1 O1 O1 59.863(8) 7_455 1_555 13_555 + O1 O1 Ti1 38.489(7) 7_455 1_555 1_555 + O1 O1 Ti1 99.291(3) 7_455 1_555 6_555 + O1 O1 Ti1 99.291(3) 7_455 1_555 6_545 +####### End powder crystal structure ####### + + +####### Begin powder crystal structure ####### +data_Rutile_70006 +_audit_dataset.id 3eb54f2e-5c48-4748-89f2-6d417efd205c + +_pd_phase.id Rutile_70006 +_pd_phase.name Rutile +_model.id Rutile_70006 +_structure.id Rutile_70006 +_space_group.id Rutile_70006 +_model.structure_id Rutile_70006 +_structure.diffrn_id 300C +_structure.space_group_id Rutile_70006 + +_cell.length_a 4.6046(10) +_cell.length_b 4.6046(10) +_cell.length_c 2.9666(10) +_cell.angle_alpha 90 +_cell.angle_beta 90 +_cell.angle_gamma 90 +_cell.volume 62.90(3) +_cell.formula_units_Z 2 +_chemical_formula.weight 79.8658 +_chemical_formula.sum +;O2 Ti +; +_pd_phase.density_diffrn 4.217(2) +_pd_phase.atten_coef_mu_calc 52.39(3) +_pd_phase.mass_atten_coef_mu_calc 124.239925 +_cell_measurement.theta_min 10 +_cell_measurement.theta_max 55.002982 +_space_group.crystal_system tetragonal +_space_group.name_H-M_alt +;P_42/m_n_m +; +loop_ + _space_group_symop.id + _space_group_symop.operation_xyz + 1 'x, y, z ' + 2 '-x, -y, z ' + 3 '-x+1/2, y+1/2, -z+1/2 ' + 4 '-x+1/2, y+1/2, z+1/2 ' + 5 '-y, -x, -z ' + 6 '-y, -x, z ' + 7 '-y+1/2, x+1/2, -z+1/2 ' + 8 '-y+1/2, x+1/2, z+1/2 ' + 9 'y, x, -z ' + 10 'y, x, z ' + 11 'y+1/2, -x+1/2, -z+1/2 ' + 12 'y+1/2, -x+1/2, z+1/2 ' + 13 'x, y, -z ' + 14 '-x, -y, -z ' + 15 'x+1/2, -y+1/2, -z+1/2 ' + 16 'x+1/2, -y+1/2, z+1/2 ' +loop_ + _atom_site.label + _atom_site.type_symbol + _atom_site.site_symmetry_multiplicity + _atom_site.fract_x + _atom_site.fract_y + _atom_site.fract_z + _atom_site.occupancy + _atom_site.B_iso_or_equiv + Ti1 Ti+4 2 0 0 0 1 0.97(6) + O1 O-2 4 0.30499 0.30499 0 1 1.69(14) +loop_ + _geom_bond_atom_site_label_1 + _geom_bond_atom_site_label_2 + _geom_bond_distance + _geom_bond_site_symmetry_1 + _geom_bond_site_symmetry_2 + Ti1 O1 1.9526(4) 1_555 11_454 + Ti1 O1 1.9526(4) 1_555 11_455 + Ti1 O1 1.9526(4) 1_555 3_544 + Ti1 O1 1.9526(4) 1_555 3_545 + Ti1 O1 1.9861(4) 1_555 1_555 + Ti1 O1 1.9861(4) 1_555 2_555 + Ti1 Ti1 2.9666(10) 1_555 1_554 + Ti1 Ti1 2.9666(10) 1_555 1_556 + O1 Ti1 1.9526(4) 1_555 3_554 + O1 Ti1 1.9526(4) 1_555 3_555 + O1 Ti1 1.9861(4) 1_555 1_555 + O1 O1 2.5398(6) 1_555 2_665 + O1 O1 2.7852(5) 1_555 3_554 + O1 O1 2.7852(5) 1_555 11_554 + O1 O1 2.7852(5) 1_555 3_545 + O1 O1 2.7852(5) 1_555 11_455 + O1 O1 2.7852(5) 1_555 3_555 + O1 O1 2.7852(5) 1_555 11_555 + O1 O1 2.7852(5) 1_555 3_544 + O1 O1 2.7852(5) 1_555 11_454 + O1 O1 2.9666(10) 1_555 1_556 + O1 O1 2.9666(10) 1_555 1_554 + loop_ + _geom_angle_atom_site_label_1 + _geom_angle_atom_site_label_2 + _geom_angle_atom_site_label_3 + _geom_angle + _geom_angle_site_symmetry_1 + _geom_angle_site_symmetry_2 + _geom_angle_site_symmetry_3 + O1 Ti1 O1 98.87(2) 11_455 1_555 11_454 + O1 Ti1 O1 180.00000(9) 3_544 1_555 11_455 + O1 Ti1 O1 81.13(2) 3_544 1_555 11_454 + O1 Ti1 O1 98.87(2) 3_545 1_555 3_544 + O1 Ti1 O1 81.13(2) 3_545 1_555 11_455 + O1 Ti1 O1 180.000 3_545 1_555 11_454 + O1 Ti1 O1 90.000 1_555 1_555 3_545 + O1 Ti1 O1 90.000 1_555 1_555 3_544 + O1 Ti1 O1 90.000 1_555 1_555 11_455 + O1 Ti1 O1 90.000 1_555 1_555 11_454 + O1 Ti1 O1 180.000 2_555 1_555 1_555 + O1 Ti1 O1 90.000 2_555 1_555 3_545 + O1 Ti1 O1 90.000 2_555 1_555 3_544 + O1 Ti1 O1 90.000 2_555 1_555 11_455 + O1 Ti1 O1 90.000 2_555 1_555 11_454 + Ti1 Ti1 O1 90.000 1_554 1_555 2_555 + Ti1 Ti1 O1 90.000 1_554 1_555 1_555 + Ti1 Ti1 O1 139.433(11) 1_554 1_555 3_545 + Ti1 Ti1 O1 40.567(11) 1_554 1_555 3_544 + Ti1 Ti1 O1 139.433(11) 1_554 1_555 11_455 + Ti1 Ti1 O1 40.567(11) 1_554 1_555 11_454 + Ti1 Ti1 Ti1 180.000 1_556 1_555 1_554 + Ti1 Ti1 O1 90.000 1_556 1_555 2_555 + Ti1 Ti1 O1 90.000 1_556 1_555 1_555 + Ti1 Ti1 O1 40.567(11) 1_556 1_555 3_545 + Ti1 Ti1 O1 139.433(11) 1_556 1_555 3_544 + Ti1 Ti1 O1 40.567(11) 1_556 1_555 11_455 + Ti1 Ti1 O1 139.433(11) 1_556 1_555 11_454 + Ti1 O1 Ti1 98.87(2) 3_555 1_555 3_554 + Ti1 O1 Ti1 130.567(11) 1_555 1_555 3_555 + Ti1 O1 Ti1 130.567(11) 1_555 1_555 3_554 + O1 O1 Ti1 180.000 2_665 1_555 1_555 + O1 O1 Ti1 49.433(11) 2_665 1_555 3_555 + O1 O1 Ti1 49.433(11) 2_665 1_555 3_554 + O1 O1 O1 62.874(3) 3_554 1_555 2_665 + O1 O1 Ti1 117.126(3) 3_554 1_555 1_555 + O1 O1 Ti1 96.203(16) 3_554 1_555 3_555 + O1 O1 Ti1 45.486(6) 3_554 1_555 3_554 + O1 O1 O1 90.972(13) 11_554 1_555 3_554 + O1 O1 O1 62.874(3) 11_554 1_555 2_665 + O1 O1 Ti1 117.126(3) 11_554 1_555 1_555 + O1 O1 Ti1 96.203(16) 11_554 1_555 3_555 + O1 O1 Ti1 45.486(6) 11_554 1_555 3_554 + O1 O1 O1 106.477(9) 3_545 1_555 11_554 + O1 O1 O1 159.048(2) 3_545 1_555 3_554 + O1 O1 O1 135.486(6) 3_545 1_555 2_665 + O1 O1 Ti1 44.514(6) 3_545 1_555 1_555 + O1 O1 Ti1 93.393(19) 3_545 1_555 3_555 + O1 O1 Ti1 150.263(3) 3_545 1_555 3_554 + O1 O1 O1 54.251(6) 11_455 1_555 3_545 + O1 O1 O1 159.048(2) 11_455 1_555 11_554 + O1 O1 O1 106.477(9) 11_455 1_555 3_554 + O1 O1 O1 135.486(6) 11_455 1_555 2_665 + O1 O1 Ti1 44.514(6) 11_455 1_555 1_555 + O1 O1 Ti1 93.393(19) 11_455 1_555 3_555 + O1 O1 Ti1 150.263(3) 11_455 1_555 3_554 + O1 O1 O1 73.523(9) 3_555 1_555 11_455 + O1 O1 O1 111.507(19) 3_555 1_555 3_545 + O1 O1 O1 125.749(6) 3_555 1_555 11_554 + O1 O1 O1 64.36(2) 3_555 1_555 3_554 + O1 O1 O1 62.874(3) 3_555 1_555 2_665 + O1 O1 Ti1 117.126(3) 3_555 1_555 1_555 + O1 O1 Ti1 45.486(6) 3_555 1_555 3_555 + O1 O1 Ti1 96.203(16) 3_555 1_555 3_554 + O1 O1 O1 90.972(13) 11_555 1_555 3_555 + O1 O1 O1 111.507(19) 11_555 1_555 11_455 + O1 O1 O1 73.523(9) 11_555 1_555 3_545 + O1 O1 O1 64.36(2) 11_555 1_555 11_554 + O1 O1 O1 125.749(6) 11_555 1_555 3_554 + O1 O1 O1 62.874(3) 11_555 1_555 2_665 + O1 O1 Ti1 117.126(3) 11_555 1_555 1_555 + O1 O1 Ti1 45.486(6) 11_555 1_555 3_555 + O1 O1 Ti1 96.203(16) 11_555 1_555 3_554 + O1 O1 O1 106.477(9) 3_544 1_555 11_555 + O1 O1 O1 159.048(2) 3_544 1_555 3_555 + O1 O1 O1 89.028(13) 3_544 1_555 11_455 + O1 O1 O1 64.36(2) 3_544 1_555 3_545 + O1 O1 O1 73.523(9) 3_544 1_555 11_554 + O1 O1 O1 111.507(19) 3_544 1_555 3_554 + O1 O1 O1 135.486(6) 3_544 1_555 2_665 + O1 O1 Ti1 44.514(6) 3_544 1_555 1_555 + O1 O1 Ti1 150.263(3) 3_544 1_555 3_555 + O1 O1 Ti1 93.393(19) 3_544 1_555 3_554 + O1 O1 O1 54.251(6) 11_454 1_555 3_544 + O1 O1 O1 159.048(2) 11_454 1_555 11_555 + O1 O1 O1 106.477(9) 11_454 1_555 3_555 + O1 O1 O1 64.36(2) 11_454 1_555 11_455 + O1 O1 O1 89.028(13) 11_454 1_555 3_545 + O1 O1 O1 111.507(19) 11_454 1_555 11_554 + O1 O1 O1 73.523(9) 11_454 1_555 3_554 + O1 O1 O1 135.486(6) 11_454 1_555 2_665 + O1 O1 Ti1 44.514(6) 11_454 1_555 1_555 + O1 O1 Ti1 150.263(3) 11_454 1_555 3_555 + O1 O1 Ti1 93.393(19) 11_454 1_555 3_554 + O1 O1 O1 122.179(10) 1_556 1_555 11_454 + O1 O1 O1 122.179(10) 1_556 1_555 3_544 + O1 O1 O1 57.821(10) 1_556 1_555 11_555 + O1 O1 O1 57.821(10) 1_556 1_555 3_555 + O1 O1 O1 57.821(10) 1_556 1_555 11_455 + O1 O1 O1 57.821(10) 1_556 1_555 3_545 + O1 O1 O1 122.179(10) 1_556 1_555 11_554 + O1 O1 O1 122.179(10) 1_556 1_555 3_554 + O1 O1 O1 90.000 1_556 1_555 2_665 + O1 O1 Ti1 90.000 1_556 1_555 1_555 + O1 O1 Ti1 40.567(11) 1_556 1_555 3_555 + O1 O1 Ti1 139.433(11) 1_556 1_555 3_554 + O1 O1 O1 180.000 1_554 1_555 1_556 + O1 O1 O1 57.821(10) 1_554 1_555 11_454 + O1 O1 O1 57.821(10) 1_554 1_555 3_544 + O1 O1 O1 122.179(10) 1_554 1_555 11_555 + O1 O1 O1 122.179(10) 1_554 1_555 3_555 + O1 O1 O1 122.179(10) 1_554 1_555 11_455 + O1 O1 O1 122.179(10) 1_554 1_555 3_545 + O1 O1 O1 57.821(10) 1_554 1_555 11_554 + O1 O1 O1 57.821(10) 1_554 1_555 3_554 + O1 O1 O1 90.000 1_554 1_555 2_665 + O1 O1 Ti1 90.000 1_554 1_555 1_555 + O1 O1 Ti1 139.433(11) 1_554 1_555 3_555 + O1 O1 Ti1 40.567(11) 1_554 1_555 3_554 +####### End powder crystal structure ####### + + +####### Begin phase and diffractogram information ####### +data_Anatase_70006_degaussa_raw_07 +_audit_dataset.id 3eb54f2e-5c48-4748-89f2-6d417efd205c +_pd_phase.id Anatase_70006 +_pd_diffractogram.id degaussa_raw_07 +_pd_phase_mass.percent 86.9(4) +loop_ +_refln.id +_refln.index_h +_refln.index_k +_refln.index_l +_refln.d_spacing +_refln.wavelength_id +_refln.F_squared_calc +_refln.F_squared_meas +004 0 0 4 2.383818 0 5.310756 5.290811 +008 0 0 8 1.191909 0 0.649501 0.620339 +101 1 0 1 3.522634 0 10.848133 10.933471 +103 1 0 3 2.435585 0 1.389632 1.414356 +105 1 0 5 1.703621 0 9.906685 9.779108 +107 1 0 7 1.281930 0 0.755034 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13.795111 + 6308 109.948926 109.908618 7.000000 0.142857 14.747058 13.806238 + 6309 109.963185 109.922884 17.000000 0.058824 14.737813 13.817383 + 6310 109.977445 109.937151 18.000000 0.055556 14.729333 13.828545 + 6311 109.991704 109.951418 12.000000 0.083333 14.721583 13.839726 + 6312 110.005964 109.965684 15.000000 0.066667 14.714528 13.850925 +####### End powder diffraction data ####### + + +####### Begin wavelength information ####### +data_degaussa_raw_08_wavelength +_audit_dataset.id 3eb54f2e-5c48-4748-89f2-6d417efd205c +_diffrn_radiation.id big_tube +_diffrn_radiation.probe x-ray +loop_ +_diffrn_radiation_wavelength.id +_diffrn_radiation_wavelength.wt +_diffrn_radiation_wavelength.value +0 0.5691000 1.5405960 +1 0.0159000 1.5347530 +2 0.0762000 1.5410580 +3 0.2517000 1.5444100 +4 0.0871000 1.5447210 +_diffrn_source.current 40 +_diffrn_source.device tube +_diffrn_source.power 1600 +_diffrn_source.voltage 40 +_diffrn_source.target Cu +####### End wavelength information ####### + +####### Begin instrument information ####### +data_degaussa_raw_08_instrument +_audit_dataset.id 3eb54f2e-5c48-4748-89f2-6d417efd205c +_pd_instr.id INST +_pd_instr.radiation_id big_tube +_pd_instr.cons_illum_flag no +_pd_instr.divg_eq_mono_spec 0.6 +_pd_instr.detector_circle_radius 250 +_pd_instr.geometry Bragg-Brentano +_pd_instr.soller_ax_mono_spec 4 + +_pd_instr_detector.id A +_pd_instr_detector.instr_id INST +_pd_instr.divg_eq_spec_detc 6.84 +_pd_instr.soller_ax_spec_detc 4 +####### End instrument information ####### + +####### Begin preferred orientation information ####### +data_Rutile_80007_degaussa_raw_08_preferred_orientation +_audit_dataset.id 3eb54f2e-5c48-4748-89f2-6d417efd205c +_pd_phase.id Rutile_80007 +_pd_diffractogram.id degaussa_raw_08 +_pd_pref_orient.geom srefln +loop_ +_pd_pref_orient_March_Dollase.id +_pd_pref_orient_March_Dollase.hkl +_pd_pref_orient_March_Dollase.r +0 [ 1 1 0 ] 0.99(3) +####### End preferred orientation information ####### + +####### Begin powder crystal structure ####### +data_Anatase_80007 +_audit_dataset.id 3eb54f2e-5c48-4748-89f2-6d417efd205c + +_pd_phase.id Anatase_80007 +_pd_phase.name Anatase +_model.id Anatase_80007 +_structure.id ana_STR__08 +_space_group.id I_41/a_m_d_S +_model.structure_id ana_STR__08 +_structure.diffrn_id 350C +_structure.space_group_id I_41/a_m_d_S + +_cell.length_a 3.7933(9) +_cell.length_b 3.7933(9) +_cell.length_c 9.544(2) +_cell.angle_alpha 90 +_cell.angle_beta 90 +_cell.angle_gamma 90 +_cell.volume 137.33(8) +_cell.formula_units_Z 2 +_chemical_formula.weight 159.7316 +_chemical_formula.sum +;O2 Ti +; +_pd_phase.density_diffrn 3.863(2) +_pd_phase.atten_coef_mu_calc 47.99(3) +_pd_phase.mass_atten_coef_mu_calc 124.239925 +_cell_measurement.theta_min 10 +_cell_measurement.theta_max 55.002982 +_space_group.crystal_system tetragonal +_space_group.name_H-M_alt +;I_41/a_m_d_S +; +loop_ + _space_group_symop.id + _space_group_symop.operation_xyz + 1 'x, y, z ' + 2 '-x, y, z ' + 3 '-x+1/2, -y+1/2, z+1/2 ' + 4 '-x+1/2, y, -z-1/4 ' + 5 '-y, -x, -z ' + 6 '-y, x+1/2, z+1/4 ' + 7 '-y+1/2, -x, z-1/4 ' + 8 '-y+1/2, x+1/2, -z+1/2 ' + 9 'y, -x, -z ' + 10 'y, x+1/2, z+1/4 ' + 11 'y+1/2, -x, z-1/4 ' + 12 'y+1/2, x+1/2, -z+1/2 ' + 13 'x, -y+1/2, -z+1/4 ' + 14 '-x, -y+1/2, -z+1/4 ' + 15 'x+1/2, -y+1/2, z+1/2 ' + 16 'x+1/2, y, -z-1/4 ' + 17 'x+1/2, y+1/2, z+1/2 ' + 18 '-x+1/2, y+1/2, z+1/2 ' + 19 '-x, -y, z ' + 20 '-x, y+1/2, -z+1/4 ' + 21 '-y+1/2, -x+1/2, -z+1/2 ' + 22 '-y+1/2, x, z-1/4 ' + 23 '-y, -x+1/2, z+1/4 ' + 24 '-y, x, -z ' + 25 'y+1/2, -x+1/2, -z+1/2 ' + 26 'y+1/2, x, z-1/4 ' + 27 'y, -x+1/2, z+1/4 ' + 28 'y, x, -z ' + 29 'x+1/2, -y, -z-1/4 ' + 30 '-x+1/2, -y, -z-1/4 ' + 31 'x, -y, z ' + 32 'x, y+1/2, -z+1/4 ' +loop_ + _atom_site.label + _atom_site.type_symbol + _atom_site.site_symmetry_multiplicity + _atom_site.fract_x + _atom_site.fract_y + _atom_site.fract_z + _atom_site.occupancy + _atom_site.B_iso_or_equiv + Ti1 Ti+4 4 0 0 0 1 0.99(7) + O1 O-2 8 0 0 0.2081 1 1.42(14) +loop_ + _geom_bond_atom_site_label_1 + _geom_bond_atom_site_label_2 + _geom_bond_distance + _geom_bond_site_symmetry_1 + _geom_bond_site_symmetry_2 + Ti1 O1 1.9383(5) 1_555 13_545 + Ti1 O1 1.9383(5) 1_555 7_555 + Ti1 O1 1.9383(5) 1_555 13_555 + Ti1 O1 1.9383(5) 1_555 7_455 + Ti1 O1 1.9861(5) 1_555 5_555 + Ti1 O1 1.9861(5) 1_555 1_555 + Ti1 Ti1 3.0480(6) 1_555 6_545 + Ti1 Ti1 3.0480(6) 1_555 4_555 + Ti1 Ti1 3.0480(6) 1_555 6_555 + Ti1 Ti1 3.0480(6) 1_555 4_455 + O1 Ti1 1.9383(5) 1_555 6_545 + O1 Ti1 1.9383(5) 1_555 6_555 + O1 Ti1 1.9861(5) 1_555 1_555 + O1 O1 2.4725(4) 1_555 13_555 + O1 O1 2.4725(4) 1_555 13_545 + O1 O1 2.7989(6) 1_555 8_455 + O1 O1 2.7989(6) 1_555 8_545 + O1 O1 2.7989(6) 1_555 8_445 + O1 O1 2.7989(6) 1_555 8_555 + O1 O1 3.0480(6) 1_555 6_545 + O1 O1 3.0480(6) 1_555 7_555 + O1 O1 3.0480(6) 1_555 6_555 + O1 O1 3.0480(6) 1_555 7_455 + loop_ + _geom_angle_atom_site_label_1 + _geom_angle_atom_site_label_2 + _geom_angle_atom_site_label_3 + _geom_angle + _geom_angle_site_symmetry_1 + _geom_angle_site_symmetry_2 + _geom_angle_site_symmetry_3 + O1 Ti1 O1 92.4394(16) 7_555 1_555 13_545 + O1 Ti1 O1 92.4394(16) 13_555 1_555 7_555 + O1 Ti1 O1 156.188(8) 13_555 1_555 13_545 + O1 Ti1 O1 92.4394(16) 7_455 1_555 13_555 + O1 Ti1 O1 156.188(8) 7_455 1_555 7_555 + O1 Ti1 O1 92.4394(16) 7_455 1_555 13_545 + O1 Ti1 O1 78.094(4) 5_555 1_555 7_455 + O1 Ti1 O1 101.906(4) 5_555 1_555 13_555 + O1 Ti1 O1 78.094(4) 5_555 1_555 7_555 + O1 Ti1 O1 101.906(4) 5_555 1_555 13_545 + O1 Ti1 O1 180.000 1_555 1_555 5_555 + O1 Ti1 O1 101.906(4) 1_555 1_555 7_455 + O1 Ti1 O1 78.094(4) 1_555 1_555 13_555 + O1 Ti1 O1 101.906(4) 1_555 1_555 7_555 + O1 Ti1 O1 78.094(4) 1_555 1_555 13_545 + Ti1 Ti1 O1 38.482(10) 6_545 1_555 1_555 + Ti1 Ti1 O1 141.518(10) 6_545 1_555 5_555 + Ti1 Ti1 O1 99.294(4) 6_545 1_555 7_455 + Ti1 Ti1 O1 116.576(14) 6_545 1_555 13_555 + Ti1 Ti1 O1 99.294(4) 6_545 1_555 7_555 + Ti1 Ti1 O1 39.613(6) 6_545 1_555 13_545 + Ti1 Ti1 Ti1 127.792(12) 4_555 1_555 6_545 + Ti1 Ti1 O1 141.518(10) 4_555 1_555 1_555 + Ti1 Ti1 O1 38.482(10) 4_555 1_555 5_555 + Ti1 Ti1 O1 116.576(14) 4_555 1_555 7_455 + Ti1 Ti1 O1 99.294(4) 4_555 1_555 13_555 + Ti1 Ti1 O1 39.613(6) 4_555 1_555 7_555 + Ti1 Ti1 O1 99.294(4) 4_555 1_555 13_545 + Ti1 Ti1 Ti1 127.792(12) 6_555 1_555 4_555 + Ti1 Ti1 Ti1 76.96(2) 6_555 1_555 6_545 + Ti1 Ti1 O1 38.482(10) 6_555 1_555 1_555 + Ti1 Ti1 O1 141.518(10) 6_555 1_555 5_555 + Ti1 Ti1 O1 99.294(4) 6_555 1_555 7_455 + Ti1 Ti1 O1 39.613(6) 6_555 1_555 13_555 + Ti1 Ti1 O1 99.294(4) 6_555 1_555 7_555 + Ti1 Ti1 O1 116.576(14) 6_555 1_555 13_545 + Ti1 Ti1 Ti1 127.792(12) 4_455 1_555 6_555 + Ti1 Ti1 Ti1 76.96(2) 4_455 1_555 4_555 + Ti1 Ti1 Ti1 127.792(12) 4_455 1_555 6_545 + Ti1 Ti1 O1 141.518(10) 4_455 1_555 1_555 + Ti1 Ti1 O1 38.482(10) 4_455 1_555 5_555 + Ti1 Ti1 O1 39.613(6) 4_455 1_555 7_455 + Ti1 Ti1 O1 99.294(4) 4_455 1_555 13_555 + Ti1 Ti1 O1 116.576(14) 4_455 1_555 7_555 + Ti1 Ti1 O1 99.294(4) 4_455 1_555 13_545 + Ti1 O1 Ti1 156.188(8) 6_555 1_555 6_545 + Ti1 O1 Ti1 101.906(4) 1_555 1_555 6_555 + Ti1 O1 Ti1 101.906(4) 1_555 1_555 6_545 + O1 O1 Ti1 50.094(10) 13_555 1_555 1_555 + O1 O1 Ti1 51.812(14) 13_555 1_555 6_555 + O1 O1 Ti1 151.999(6) 13_555 1_555 6_545 + O1 O1 O1 100.19(2) 13_545 1_555 13_555 + O1 O1 Ti1 50.094(10) 13_545 1_555 1_555 + O1 O1 Ti1 151.999(6) 13_545 1_555 6_555 + O1 O1 Ti1 51.812(14) 13_545 1_555 6_545 + O1 O1 O1 134.6775(6) 8_455 1_555 13_545 + O1 O1 O1 70.337(11) 8_455 1_555 13_555 + O1 O1 Ti1 106.603(6) 8_455 1_555 1_555 + O1 O1 Ti1 43.7803(8) 8_455 1_555 6_555 + O1 O1 Ti1 127.164(5) 8_455 1_555 6_545 + O1 O1 O1 146.793(11) 8_545 1_555 8_455 + O1 O1 O1 70.337(11) 8_545 1_555 13_545 + O1 O1 O1 134.6775(6) 8_545 1_555 13_555 + O1 O1 Ti1 106.603(6) 8_545 1_555 1_555 + O1 O1 Ti1 127.164(5) 8_545 1_555 6_555 + O1 O1 Ti1 43.7803(8) 8_545 1_555 6_545 + O1 O1 O1 85.317(3) 8_445 1_555 8_545 + O1 O1 O1 85.317(3) 8_445 1_555 8_455 + O1 O1 O1 70.337(11) 8_445 1_555 13_545 + O1 O1 O1 134.6775(6) 8_445 1_555 13_555 + O1 O1 Ti1 106.603(6) 8_445 1_555 1_555 + O1 O1 Ti1 127.164(5) 8_445 1_555 6_555 + O1 O1 Ti1 43.7803(8) 8_445 1_555 6_545 + O1 O1 O1 146.793(11) 8_555 1_555 8_445 + O1 O1 O1 85.317(3) 8_555 1_555 8_545 + O1 O1 O1 85.317(3) 8_555 1_555 8_455 + O1 O1 O1 134.6775(6) 8_555 1_555 13_545 + O1 O1 O1 70.337(11) 8_555 1_555 13_555 + O1 O1 Ti1 106.603(6) 8_555 1_555 1_555 + O1 O1 Ti1 43.7803(8) 8_555 1_555 6_555 + O1 O1 Ti1 127.164(5) 8_555 1_555 6_545 + O1 O1 O1 101.419(12) 6_545 1_555 8_555 + O1 O1 O1 49.80864(2) 6_545 1_555 8_445 + O1 O1 O1 49.80864(2) 6_545 1_555 8_545 + O1 O1 O1 101.419(12) 6_545 1_555 8_455 + O1 O1 O1 91.42(2) 6_545 1_555 13_545 + O1 O1 O1 168.38799(10) 6_545 1_555 13_555 + O1 O1 Ti1 141.518(10) 6_545 1_555 1_555 + O1 O1 Ti1 116.576(14) 6_545 1_555 6_555 + O1 O1 Ti1 39.613(6) 6_545 1_555 6_545 + O1 O1 O1 127.792(12) 7_555 1_555 6_545 + O1 O1 O1 78.581(12) 7_555 1_555 8_555 + O1 O1 O1 130.19136(2) 7_555 1_555 8_445 + O1 O1 O1 78.581(12) 7_555 1_555 8_545 + O1 O1 O1 130.19136(2) 7_555 1_555 8_455 + O1 O1 O1 59.854(11) 7_555 1_555 13_545 + O1 O1 O1 59.854(11) 7_555 1_555 13_555 + O1 O1 Ti1 38.482(10) 7_555 1_555 1_555 + O1 O1 Ti1 99.294(4) 7_555 1_555 6_555 + O1 O1 Ti1 99.294(4) 7_555 1_555 6_545 + O1 O1 O1 127.792(12) 6_555 1_555 7_555 + O1 O1 O1 76.96(2) 6_555 1_555 6_545 + O1 O1 O1 49.80864(2) 6_555 1_555 8_555 + O1 O1 O1 101.419(12) 6_555 1_555 8_445 + O1 O1 O1 101.419(12) 6_555 1_555 8_545 + O1 O1 O1 49.80864(2) 6_555 1_555 8_455 + O1 O1 O1 168.38799(10) 6_555 1_555 13_545 + O1 O1 O1 91.42(2) 6_555 1_555 13_555 + O1 O1 Ti1 141.518(10) 6_555 1_555 1_555 + O1 O1 Ti1 39.613(6) 6_555 1_555 6_555 + O1 O1 Ti1 116.576(14) 6_555 1_555 6_545 + O1 O1 O1 127.792(12) 7_455 1_555 6_555 + O1 O1 O1 76.96(2) 7_455 1_555 7_555 + O1 O1 O1 127.792(12) 7_455 1_555 6_545 + O1 O1 O1 130.19136(2) 7_455 1_555 8_555 + O1 O1 O1 78.581(12) 7_455 1_555 8_445 + O1 O1 O1 130.19136(2) 7_455 1_555 8_545 + O1 O1 O1 78.581(12) 7_455 1_555 8_455 + O1 O1 O1 59.854(11) 7_455 1_555 13_545 + O1 O1 O1 59.854(11) 7_455 1_555 13_555 + O1 O1 Ti1 38.482(10) 7_455 1_555 1_555 + O1 O1 Ti1 99.294(4) 7_455 1_555 6_555 + O1 O1 Ti1 99.294(4) 7_455 1_555 6_545 +####### End powder crystal structure ####### + + +####### Begin powder crystal structure ####### +data_Rutile_80007 +_audit_dataset.id 3eb54f2e-5c48-4748-89f2-6d417efd205c + +_pd_phase.id Rutile_80007 +_pd_phase.name Rutile +_model.id Rutile_80007 +_structure.id Rutile_80007 +_space_group.id Rutile_80007 +_model.structure_id Rutile_80007 +_structure.diffrn_id 350C +_structure.space_group_id Rutile_80007 + +_cell.length_a 4.6084(13) +_cell.length_b 4.6084(13) +_cell.length_c 2.9708(12) +_cell.angle_alpha 90 +_cell.angle_beta 90 +_cell.angle_gamma 90 +_cell.volume 63.09(4) +_cell.formula_units_Z 2 +_chemical_formula.weight 79.8658 +_chemical_formula.sum +;O2 Ti +; +_pd_phase.density_diffrn 4.204(3) +_pd_phase.atten_coef_mu_calc 52.23(4) +_pd_phase.mass_atten_coef_mu_calc 124.239925 +_cell_measurement.theta_min 10 +_cell_measurement.theta_max 55.002982 +_space_group.crystal_system tetragonal +_space_group.name_H-M_alt +;P_42/m_n_m +; +loop_ + _space_group_symop.id + _space_group_symop.operation_xyz + 1 'x, y, z ' + 2 '-x, -y, z ' + 3 '-x+1/2, y+1/2, -z+1/2 ' + 4 '-x+1/2, y+1/2, z+1/2 ' + 5 '-y, -x, -z ' + 6 '-y, -x, z ' + 7 '-y+1/2, x+1/2, -z+1/2 ' + 8 '-y+1/2, x+1/2, z+1/2 ' + 9 'y, x, -z ' + 10 'y, x, z ' + 11 'y+1/2, -x+1/2, -z+1/2 ' + 12 'y+1/2, -x+1/2, z+1/2 ' + 13 'x, y, -z ' + 14 '-x, -y, -z ' + 15 'x+1/2, -y+1/2, -z+1/2 ' + 16 'x+1/2, -y+1/2, z+1/2 ' +loop_ + _atom_site.label + _atom_site.type_symbol + _atom_site.site_symmetry_multiplicity + _atom_site.fract_x + _atom_site.fract_y + _atom_site.fract_z + _atom_site.occupancy + _atom_site.B_iso_or_equiv + Ti1 Ti+4 2 0 0 0 1 0.99(7) + O1 O-2 4 0.30499 0.30499 0 1 1.42(14) +loop_ + _geom_bond_atom_site_label_1 + _geom_bond_atom_site_label_2 + _geom_bond_distance + _geom_bond_site_symmetry_1 + _geom_bond_site_symmetry_2 + Ti1 O1 1.9549(5) 1_555 11_454 + Ti1 O1 1.9549(5) 1_555 11_455 + Ti1 O1 1.9549(5) 1_555 3_544 + Ti1 O1 1.9549(5) 1_555 3_545 + Ti1 O1 1.9877(5) 1_555 1_555 + Ti1 O1 1.9877(5) 1_555 2_555 + Ti1 Ti1 2.9708(12) 1_555 1_554 + Ti1 Ti1 2.9708(12) 1_555 1_556 + O1 Ti1 1.9549(5) 1_555 3_554 + O1 Ti1 1.9549(5) 1_555 3_555 + O1 Ti1 1.9877(5) 1_555 1_555 + O1 O1 2.5419(7) 1_555 2_665 + O1 O1 2.7880(6) 1_555 3_554 + O1 O1 2.7880(6) 1_555 11_554 + O1 O1 2.7880(6) 1_555 3_545 + O1 O1 2.7880(6) 1_555 11_455 + O1 O1 2.7880(6) 1_555 3_555 + O1 O1 2.7880(6) 1_555 11_555 + O1 O1 2.7880(6) 1_555 3_544 + O1 O1 2.7880(6) 1_555 11_454 + O1 O1 2.9708(12) 1_555 1_556 + O1 O1 2.9708(12) 1_555 1_554 + loop_ + _geom_angle_atom_site_label_1 + _geom_angle_atom_site_label_2 + _geom_angle_atom_site_label_3 + _geom_angle + _geom_angle_site_symmetry_1 + _geom_angle_site_symmetry_2 + _geom_angle_site_symmetry_3 + O1 Ti1 O1 98.90(3) 11_455 1_555 11_454 + O1 Ti1 O1 180.00000(11) 3_544 1_555 11_455 + O1 Ti1 O1 81.10(3) 3_544 1_555 11_454 + O1 Ti1 O1 98.90(3) 3_545 1_555 3_544 + O1 Ti1 O1 81.10(3) 3_545 1_555 11_455 + O1 Ti1 O1 180.00000(11) 3_545 1_555 11_454 + O1 Ti1 O1 90.000 1_555 1_555 3_545 + O1 Ti1 O1 90.000 1_555 1_555 3_544 + O1 Ti1 O1 90.0000000000000(18) 1_555 1_555 11_455 + O1 Ti1 O1 90.0000000000002(18) 1_555 1_555 11_454 + O1 Ti1 O1 180.000 2_555 1_555 1_555 + O1 Ti1 O1 90.000 2_555 1_555 3_545 + O1 Ti1 O1 90.000 2_555 1_555 3_544 + O1 Ti1 O1 90.000 2_555 1_555 11_455 + O1 Ti1 O1 90.0000000000000(18) 2_555 1_555 11_454 + Ti1 Ti1 O1 90.000 1_554 1_555 2_555 + Ti1 Ti1 O1 90.000 1_554 1_555 1_555 + Ti1 Ti1 O1 139.449(14) 1_554 1_555 3_545 + Ti1 Ti1 O1 40.551(14) 1_554 1_555 3_544 + Ti1 Ti1 O1 139.449(14) 1_554 1_555 11_455 + Ti1 Ti1 O1 40.551(14) 1_554 1_555 11_454 + Ti1 Ti1 Ti1 180.000 1_556 1_555 1_554 + Ti1 Ti1 O1 90.000 1_556 1_555 2_555 + Ti1 Ti1 O1 90.000 1_556 1_555 1_555 + Ti1 Ti1 O1 40.551(14) 1_556 1_555 3_545 + Ti1 Ti1 O1 139.449(14) 1_556 1_555 3_544 + Ti1 Ti1 O1 40.551(14) 1_556 1_555 11_455 + Ti1 Ti1 O1 139.449(14) 1_556 1_555 11_454 + Ti1 O1 Ti1 98.90(3) 3_555 1_555 3_554 + Ti1 O1 Ti1 130.551(14) 1_555 1_555 3_555 + Ti1 O1 Ti1 130.551(14) 1_555 1_555 3_554 + O1 O1 Ti1 180.000 2_665 1_555 1_555 + O1 O1 Ti1 49.449(14) 2_665 1_555 3_555 + O1 O1 Ti1 49.449(14) 2_665 1_555 3_554 + O1 O1 O1 62.879(4) 3_554 1_555 2_665 + O1 O1 Ti1 117.121(4) 3_554 1_555 1_555 + O1 O1 Ti1 96.23(2) 3_554 1_555 3_555 + O1 O1 Ti1 45.477(8) 3_554 1_555 3_554 + O1 O1 O1 90.953(16) 11_554 1_555 3_554 + O1 O1 O1 62.879(4) 11_554 1_555 2_665 + O1 O1 Ti1 117.121(4) 11_554 1_555 1_555 + O1 O1 Ti1 96.23(2) 11_554 1_555 3_555 + O1 O1 Ti1 45.477(8) 11_554 1_555 3_554 + O1 O1 O1 106.491(12) 3_545 1_555 11_554 + O1 O1 O1 159.051(3) 3_545 1_555 3_554 + O1 O1 O1 135.477(8) 3_545 1_555 2_665 + O1 O1 Ti1 44.523(8) 3_545 1_555 1_555 + O1 O1 Ti1 93.36(2) 3_545 1_555 3_555 + O1 O1 Ti1 150.267(3) 3_545 1_555 3_554 + O1 O1 O1 54.242(8) 11_455 1_555 3_545 + O1 O1 O1 159.051(3) 11_455 1_555 11_554 + O1 O1 O1 106.491(12) 11_455 1_555 3_554 + O1 O1 O1 135.477(8) 11_455 1_555 2_665 + O1 O1 Ti1 44.523(8) 11_455 1_555 1_555 + O1 O1 Ti1 93.36(2) 11_455 1_555 3_555 + O1 O1 Ti1 150.267(3) 11_455 1_555 3_554 + O1 O1 O1 73.509(12) 3_555 1_555 11_455 + O1 O1 O1 111.48(2) 3_555 1_555 3_545 + O1 O1 O1 125.758(8) 3_555 1_555 11_554 + O1 O1 O1 64.39(2) 3_555 1_555 3_554 + O1 O1 O1 62.879(4) 3_555 1_555 2_665 + O1 O1 Ti1 117.121(4) 3_555 1_555 1_555 + O1 O1 Ti1 45.477(8) 3_555 1_555 3_555 + O1 O1 Ti1 96.23(2) 3_555 1_555 3_554 + O1 O1 O1 90.953(16) 11_555 1_555 3_555 + O1 O1 O1 111.48(2) 11_555 1_555 11_455 + O1 O1 O1 73.509(12) 11_555 1_555 3_545 + O1 O1 O1 64.39(2) 11_555 1_555 11_554 + O1 O1 O1 125.758(8) 11_555 1_555 3_554 + O1 O1 O1 62.879(4) 11_555 1_555 2_665 + O1 O1 Ti1 117.121(4) 11_555 1_555 1_555 + O1 O1 Ti1 45.477(8) 11_555 1_555 3_555 + O1 O1 Ti1 96.23(2) 11_555 1_555 3_554 + O1 O1 O1 106.491(12) 3_544 1_555 11_555 + O1 O1 O1 159.051(3) 3_544 1_555 3_555 + O1 O1 O1 89.047(16) 3_544 1_555 11_455 + O1 O1 O1 64.39(2) 3_544 1_555 3_545 + O1 O1 O1 73.509(12) 3_544 1_555 11_554 + O1 O1 O1 111.48(2) 3_544 1_555 3_554 + O1 O1 O1 135.477(8) 3_544 1_555 2_665 + O1 O1 Ti1 44.523(8) 3_544 1_555 1_555 + O1 O1 Ti1 150.267(3) 3_544 1_555 3_555 + O1 O1 Ti1 93.36(2) 3_544 1_555 3_554 + O1 O1 O1 54.242(8) 11_454 1_555 3_544 + O1 O1 O1 159.051(3) 11_454 1_555 11_555 + O1 O1 O1 106.491(12) 11_454 1_555 3_555 + O1 O1 O1 64.39(2) 11_454 1_555 11_455 + O1 O1 O1 89.047(16) 11_454 1_555 3_545 + O1 O1 O1 111.48(2) 11_454 1_555 11_554 + O1 O1 O1 73.509(12) 11_454 1_555 3_554 + O1 O1 O1 135.477(8) 11_454 1_555 2_665 + O1 O1 Ti1 44.523(8) 11_454 1_555 1_555 + O1 O1 Ti1 150.267(3) 11_454 1_555 3_555 + O1 O1 Ti1 93.36(2) 11_454 1_555 3_554 + O1 O1 O1 122.194(12) 1_556 1_555 11_454 + O1 O1 O1 122.194(12) 1_556 1_555 3_544 + O1 O1 O1 57.806(12) 1_556 1_555 11_555 + O1 O1 O1 57.806(12) 1_556 1_555 3_555 + O1 O1 O1 57.806(12) 1_556 1_555 11_455 + O1 O1 O1 57.806(12) 1_556 1_555 3_545 + O1 O1 O1 122.194(12) 1_556 1_555 11_554 + O1 O1 O1 122.194(12) 1_556 1_555 3_554 + O1 O1 O1 90.000 1_556 1_555 2_665 + O1 O1 Ti1 90.000 1_556 1_555 1_555 + O1 O1 Ti1 40.551(14) 1_556 1_555 3_555 + O1 O1 Ti1 139.449(14) 1_556 1_555 3_554 + O1 O1 O1 180.000 1_554 1_555 1_556 + O1 O1 O1 57.806(12) 1_554 1_555 11_454 + O1 O1 O1 57.806(12) 1_554 1_555 3_544 + O1 O1 O1 122.194(12) 1_554 1_555 11_555 + O1 O1 O1 122.194(12) 1_554 1_555 3_555 + O1 O1 O1 122.194(12) 1_554 1_555 11_455 + O1 O1 O1 122.194(12) 1_554 1_555 3_545 + O1 O1 O1 57.806(12) 1_554 1_555 11_554 + O1 O1 O1 57.806(12) 1_554 1_555 3_554 + O1 O1 O1 90.000 1_554 1_555 2_665 + O1 O1 Ti1 90.000 1_554 1_555 1_555 + O1 O1 Ti1 139.449(14) 1_554 1_555 3_555 + O1 O1 Ti1 40.551(14) 1_554 1_555 3_554 +####### End powder crystal structure ####### + + +####### Begin phase and diffractogram information ####### +data_Anatase_80007_degaussa_raw_08 +_audit_dataset.id 3eb54f2e-5c48-4748-89f2-6d417efd205c +_pd_phase.id Anatase_80007 +_pd_diffractogram.id degaussa_raw_08 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34.000000 0.029412 16.763025 12.402780 + 6169 107.966855 107.921473 16.000000 0.062500 16.711324 12.411360 + 6170 107.981115 107.935741 18.000000 0.055556 16.665240 12.419955 + 6171 107.995374 107.950008 17.000000 0.058824 16.624720 12.428566 + 6172 108.009634 107.964275 13.000000 0.076923 16.589706 12.437194 + 6173 108.023893 107.978542 13.000000 0.076923 16.560144 12.445838 + 6174 108.038153 107.992810 13.000000 0.076923 16.535979 12.454498 + 6175 108.052412 108.007077 12.000000 0.083333 16.517157 12.463174 + 6176 108.066672 108.021344 7.000000 0.142857 16.503627 12.471867 + 6177 108.080931 108.035612 14.000000 0.071429 16.495338 12.480576 + 6178 108.095191 108.049879 20.000000 0.050000 16.492244 12.489301 + 6179 108.109450 108.064146 13.000000 0.076923 16.494297 12.498042 + 6180 108.123710 108.078413 17.000000 0.058824 16.501451 12.506799 + 6181 108.137969 108.092681 10.000000 0.100000 16.513661 12.515573 + 6182 108.152229 108.106948 13.000000 0.076923 16.530879 12.524363 + 6183 108.166488 108.121215 15.000000 0.066667 16.553058 12.533170 + 6184 108.180748 108.135482 18.000000 0.055556 16.580147 12.541992 + 6185 108.195007 108.149750 23.000000 0.043478 16.612088 12.550831 + 6186 108.209267 108.164017 24.000000 0.041667 16.648821 12.559687 + 6187 108.223526 108.178284 19.000000 0.052632 16.690281 12.568559 + 6188 108.237786 108.192552 11.000000 0.090909 16.736399 12.577447 + 6189 108.252045 108.206819 10.000000 0.100000 16.787081 12.586351 + 6190 108.266305 108.221086 18.000000 0.055556 16.842213 12.595272 + 6191 108.280564 108.235353 11.000000 0.090909 16.901667 12.604210 + 6192 108.294824 108.249621 16.000000 0.062500 16.965298 12.613163 + 6193 108.309083 108.263888 17.000000 0.058824 17.032936 12.622134 + 6194 108.323343 108.278155 26.000000 0.038462 17.104384 12.631120 + 6195 108.337602 108.292423 17.000000 0.058824 17.179415 12.640123 + 6196 108.351862 108.306690 11.000000 0.090909 17.257771 12.649143 + 6197 108.366121 108.320957 25.000000 0.040000 17.339155 12.658179 + 6198 108.380381 108.335224 25.000000 0.040000 17.423234 12.667232 + 6199 108.394640 108.349492 15.000000 0.066667 17.509635 12.676301 + 6200 108.408900 108.363759 15.000000 0.066667 17.597942 12.685387 + 6201 108.423159 108.378026 28.000000 0.035714 17.687699 12.694489 + 6202 108.437419 108.392294 18.000000 0.055556 17.778406 12.703608 + 6203 108.451678 108.406561 20.000000 0.050000 17.869525 12.712743 + 6204 108.465938 108.420828 22.000000 0.045455 17.960482 12.721895 + 6205 108.480197 108.435096 16.000000 0.062500 18.050670 12.731064 + 6206 108.494457 108.449363 15.000000 0.066667 18.139456 12.740249 + 6207 108.508716 108.463630 12.000000 0.083333 18.226192 12.749451 + 6208 108.522976 108.477897 19.000000 0.052632 18.310224 12.758669 + 6209 108.537235 108.492165 21.000000 0.047619 18.390912 12.767904 + 6210 108.551495 108.506432 23.000000 0.043478 18.467623 12.777156 + 6211 108.565754 108.520699 18.000000 0.055556 18.539735 12.786425 + 6212 108.580014 108.534967 20.000000 0.050000 18.606668 12.795710 + 6213 108.594273 108.549234 26.000000 0.038462 18.667902 12.805012 + 6214 108.608533 108.563501 17.000000 0.058824 18.722977 12.814330 + 6215 108.622792 108.577768 18.000000 0.055556 18.771508 12.823666 + 6216 108.637052 108.592036 16.000000 0.062500 18.813188 12.833018 + 6217 108.651311 108.606303 7.000000 0.142857 18.847795 12.842386 + 6218 108.665571 108.620570 29.000000 0.034483 18.875193 12.851772 + 6219 108.679830 108.634838 17.000000 0.058824 18.895334 12.861174 + 6220 108.694090 108.649105 21.000000 0.047619 18.908252 12.870594 + 6221 108.708349 108.663372 24.000000 0.041667 18.914060 12.880030 + 6222 108.722609 108.677640 19.000000 0.052632 18.912940 12.889482 + 6223 108.736868 108.691907 15.000000 0.066667 18.905144 12.898952 + 6224 108.751128 108.706174 30.000000 0.033333 18.890980 12.908439 + 6225 108.765387 108.720442 20.000000 0.050000 18.870806 12.917942 + 6226 108.779647 108.734709 27.000000 0.037037 18.845024 12.927462 + 6227 108.793906 108.748976 18.000000 0.055556 18.814066 12.936999 + 6228 108.808166 108.763243 19.000000 0.052632 18.778389 12.946553 + 6229 108.822425 108.777511 21.000000 0.047619 18.738461 12.956124 + 6230 108.836685 108.791778 17.000000 0.058824 18.694747 12.965712 + 6231 108.850944 108.806045 27.000000 0.037037 18.647695 12.975317 + 6232 108.865204 108.820313 24.000000 0.041667 18.597721 12.984939 + 6233 108.879463 108.834580 26.000000 0.038462 18.545199 12.994578 + 6234 108.893723 108.848847 20.000000 0.050000 18.490446 13.004234 + 6235 108.907982 108.863115 16.000000 0.062500 18.433721 13.013906 + 6236 108.922242 108.877382 16.000000 0.062500 18.375217 13.023596 + 6237 108.936501 108.891649 21.000000 0.047619 18.315067 13.033303 + 6238 108.950761 108.905917 16.000000 0.062500 18.253346 13.043027 + 6239 108.965020 108.920184 14.000000 0.071429 18.190082 13.052768 + 6240 108.979280 108.934451 15.000000 0.066667 18.125267 13.062526 + 6241 108.993539 108.948719 21.000000 0.047619 18.058866 13.072301 + 6242 109.007799 108.962986 15.000000 0.066667 17.990828 13.082093 + 6243 109.022058 108.977253 20.000000 0.050000 17.921101 13.091902 + 6244 109.036318 108.991520 14.000000 0.071429 17.849640 13.101728 + 6245 109.050577 109.005788 24.000000 0.041667 17.776413 13.111572 + 6246 109.064837 109.020055 24.000000 0.041667 17.701412 13.121433 + 6247 109.079096 109.034322 19.000000 0.052632 17.624654 13.131310 + 6248 109.093356 109.048590 17.000000 0.058824 17.546187 13.141205 + 6249 109.107615 109.062857 26.000000 0.038462 17.466089 13.151118 + 6250 109.121875 109.077124 16.000000 0.062500 17.384472 13.161047 + 6251 109.136134 109.091392 15.000000 0.066667 17.301477 13.170993 + 6252 109.150394 109.105659 18.000000 0.055556 17.217276 13.180957 + 6253 109.164653 109.119926 18.000000 0.055556 17.132071 13.190938 + 6254 109.178913 109.134194 23.000000 0.043478 17.046089 13.200937 + 6255 109.193172 109.148461 21.000000 0.047619 16.959579 13.210952 + 6256 109.207432 109.162728 22.000000 0.045455 16.872811 13.220985 + 6257 109.221691 109.176996 16.000000 0.062500 16.786068 13.231035 + 6258 109.235951 109.191263 24.000000 0.041667 16.699642 13.241103 + 6259 109.250210 109.205530 16.000000 0.062500 16.613825 13.251187 + 6260 109.264470 109.219798 10.000000 0.100000 16.528902 13.261290 + 6261 109.278729 109.234065 14.000000 0.071429 16.445146 13.271409 + 6262 109.292989 109.248332 12.000000 0.083333 16.362810 13.281546 + 6263 109.307248 109.262600 21.000000 0.047619 16.282121 13.291700 + 6264 109.321508 109.276867 14.000000 0.071429 16.203280 13.301872 + 6265 109.335767 109.291134 21.000000 0.047619 16.126460 13.312061 + 6266 109.350027 109.305402 10.000000 0.100000 16.051816 13.322267 + 6267 109.364286 109.319669 16.000000 0.062500 15.979459 13.332491 + 6268 109.378546 109.333936 18.000000 0.055556 15.909460 13.342732 + 6269 109.392805 109.348204 23.000000 0.043478 15.841871 13.352991 + 6270 109.407065 109.362471 12.000000 0.083333 15.776726 13.363267 + 6271 109.421324 109.376738 14.000000 0.071429 15.714036 13.373561 + 6272 109.435584 109.391006 18.000000 0.055556 15.653797 13.383872 + 6273 109.449843 109.405273 21.000000 0.047619 15.595991 13.394201 + 6274 109.464103 109.419540 16.000000 0.062500 15.540588 13.404547 + 6275 109.478362 109.433808 10.000000 0.100000 15.487547 13.414911 + 6276 109.492622 109.448075 13.000000 0.076923 15.436820 13.425292 + 6277 109.506881 109.462342 16.000000 0.062500 15.388353 13.435691 + 6278 109.521141 109.476610 12.000000 0.083333 15.342087 13.446107 + 6279 109.535400 109.490877 5.000000 0.200000 15.297960 13.456541 + 6280 109.549660 109.505144 16.000000 0.062500 15.255908 13.466993 + 6281 109.563919 109.519412 11.000000 0.090909 15.215871 13.477462 + 6282 109.578179 109.533679 18.000000 0.055556 15.177785 13.487949 + 6283 109.592438 109.547946 11.000000 0.090909 15.141578 13.498454 + 6284 109.606698 109.562214 15.000000 0.066667 15.107180 13.508976 + 6285 109.620957 109.576481 15.000000 0.066667 15.074527 13.519516 + 6286 109.635217 109.590749 12.000000 0.083333 15.043552 13.530073 + 6287 109.649476 109.605016 19.000000 0.052632 15.014190 13.540649 + 6288 109.663736 109.619283 13.000000 0.076923 14.986379 13.551242 + 6289 109.677995 109.633551 17.000000 0.058824 14.960057 13.561852 + 6290 109.692255 109.647818 14.000000 0.071429 14.935165 13.572481 + 6291 109.706514 109.662085 12.000000 0.083333 14.911643 13.583127 + 6292 109.720774 109.676353 20.000000 0.050000 14.889436 13.593791 + 6293 109.735033 109.690620 19.000000 0.052632 14.868489 13.604473 + 6294 109.749293 109.704887 11.000000 0.090909 14.848748 13.615172 + 6295 109.763552 109.719155 19.000000 0.052632 14.830162 13.625890 + 6296 109.777812 109.733422 11.000000 0.090909 14.812682 13.636625 + 6297 109.792071 109.747689 13.000000 0.076923 14.796260 13.647378 + 6298 109.806331 109.761957 12.000000 0.083333 14.780849 13.658149 + 6299 109.820590 109.776224 12.000000 0.083333 14.766404 13.668937 + 6300 109.834850 109.790491 13.000000 0.076923 14.752883 13.679744 + 6301 109.849109 109.804759 12.000000 0.083333 14.740243 13.690569 + 6302 109.863369 109.819026 12.000000 0.083333 14.728443 13.701411 + 6303 109.877628 109.833294 17.000000 0.058824 14.717445 13.712271 + 6304 109.891888 109.847561 13.000000 0.076923 14.707215 13.723150 + 6305 109.906147 109.861828 8.000000 0.125000 14.697723 13.734046 + 6306 109.920407 109.876096 10.000000 0.100000 14.688929 13.744960 + 6307 109.934666 109.890363 13.000000 0.076923 14.680790 13.755892 + 6308 109.948926 109.904630 11.000000 0.090909 14.673268 13.766842 + 6309 109.963185 109.918898 14.000000 0.071429 14.666331 13.777810 + 6310 109.977445 109.933165 9.000000 0.111111 14.659969 13.788797 + 6311 109.991704 109.947432 12.000000 0.083333 14.654226 13.799801 + 6312 110.005964 109.961700 9.000000 0.111111 14.649126 13.810823 +####### End powder diffraction data ####### + + +####### Begin wavelength information ####### +data_degaussa_raw_09_wavelength +_audit_dataset.id 3eb54f2e-5c48-4748-89f2-6d417efd205c +_diffrn_radiation.id big_tube +_diffrn_radiation.probe x-ray +loop_ +_diffrn_radiation_wavelength.id +_diffrn_radiation_wavelength.wt +_diffrn_radiation_wavelength.value +0 0.5691000 1.5405960 +1 0.0159000 1.5347530 +2 0.0762000 1.5410580 +3 0.2517000 1.5444100 +4 0.0871000 1.5447210 +_diffrn_source.current 40 +_diffrn_source.device tube +_diffrn_source.power 1600 +_diffrn_source.voltage 40 +_diffrn_source.target Cu +####### End wavelength information ####### + +####### Begin instrument information ####### +data_degaussa_raw_09_instrument +_audit_dataset.id 3eb54f2e-5c48-4748-89f2-6d417efd205c +_pd_instr.id INST +_pd_instr.radiation_id big_tube +_pd_instr.cons_illum_flag no +_pd_instr.divg_eq_mono_spec 0.6 +_pd_instr.detector_circle_radius 250 +_pd_instr.geometry Bragg-Brentano +_pd_instr.soller_ax_mono_spec 4 + +_pd_instr_detector.id A +_pd_instr_detector.instr_id INST +_pd_instr.divg_eq_spec_detc 6.84 +_pd_instr.soller_ax_spec_detc 4 +####### End instrument information ####### + +####### Begin preferred orientation information ####### +data_Rutile_90008_degaussa_raw_09_preferred_orientation +_audit_dataset.id 3eb54f2e-5c48-4748-89f2-6d417efd205c +_pd_phase.id Rutile_90008 +_pd_diffractogram.id degaussa_raw_09 +_pd_pref_orient.geom srefln +loop_ +_pd_pref_orient_March_Dollase.id +_pd_pref_orient_March_Dollase.hkl +_pd_pref_orient_March_Dollase.r +0 [ 1 1 0 ] 0.98(3) +####### End preferred orientation information ####### + +####### Begin powder crystal structure ####### +data_Anatase_90008 +_audit_dataset.id 3eb54f2e-5c48-4748-89f2-6d417efd205c + +_pd_phase.id Anatase_90008 +_pd_phase.name Anatase +_model.id Anatase_90008 +_structure.id ana_STR__09 +_space_group.id I_41/a_m_d_S +_model.structure_id ana_STR__09 +_structure.diffrn_id 400C +_structure.space_group_id I_41/a_m_d_S + +_cell.length_a 3.7940(9) +_cell.length_b 3.7940(9) +_cell.length_c 9.548(2) +_cell.angle_alpha 90 +_cell.angle_beta 90 +_cell.angle_gamma 90 +_cell.volume 137.44(7) +_cell.formula_units_Z 2 +_chemical_formula.weight 159.7316 +_chemical_formula.sum +;O2 Ti +; +_pd_phase.density_diffrn 3.860(2) +_pd_phase.atten_coef_mu_calc 47.95(3) +_pd_phase.mass_atten_coef_mu_calc 124.239925 +_cell_measurement.theta_min 10 +_cell_measurement.theta_max 55.002982 +_space_group.crystal_system tetragonal +_space_group.name_H-M_alt +;I_41/a_m_d_S +; +loop_ + _space_group_symop.id + _space_group_symop.operation_xyz + 1 'x, y, z ' + 2 '-x, y, z ' + 3 '-x+1/2, -y+1/2, z+1/2 ' + 4 '-x+1/2, y, -z-1/4 ' + 5 '-y, -x, -z ' + 6 '-y, x+1/2, z+1/4 ' + 7 '-y+1/2, -x, z-1/4 ' + 8 '-y+1/2, x+1/2, -z+1/2 ' + 9 'y, -x, -z ' + 10 'y, x+1/2, z+1/4 ' + 11 'y+1/2, -x, z-1/4 ' + 12 'y+1/2, x+1/2, -z+1/2 ' + 13 'x, -y+1/2, -z+1/4 ' + 14 '-x, -y+1/2, -z+1/4 ' + 15 'x+1/2, -y+1/2, z+1/2 ' + 16 'x+1/2, y, -z-1/4 ' + 17 'x+1/2, y+1/2, z+1/2 ' + 18 '-x+1/2, y+1/2, z+1/2 ' + 19 '-x, -y, z ' + 20 '-x, y+1/2, -z+1/4 ' + 21 '-y+1/2, -x+1/2, -z+1/2 ' + 22 '-y+1/2, x, z-1/4 ' + 23 '-y, -x+1/2, z+1/4 ' + 24 '-y, x, -z ' + 25 'y+1/2, -x+1/2, -z+1/2 ' + 26 'y+1/2, x, z-1/4 ' + 27 'y, -x+1/2, z+1/4 ' + 28 'y, x, -z ' + 29 'x+1/2, -y, -z-1/4 ' + 30 '-x+1/2, -y, -z-1/4 ' + 31 'x, -y, z ' + 32 'x, y+1/2, -z+1/4 ' +loop_ + _atom_site.label + _atom_site.type_symbol + _atom_site.site_symmetry_multiplicity + _atom_site.fract_x + _atom_site.fract_y + _atom_site.fract_z + _atom_site.occupancy + _atom_site.B_iso_or_equiv + Ti1 Ti+4 4 0 0 0 1 1.02(7) + O1 O-2 8 0 0 0.2081 1 1.71(15) +loop_ + _geom_bond_atom_site_label_1 + _geom_bond_atom_site_label_2 + _geom_bond_distance + _geom_bond_site_symmetry_1 + _geom_bond_site_symmetry_2 + Ti1 O1 1.9387(4) 1_555 13_545 + Ti1 O1 1.9387(4) 1_555 7_555 + Ti1 O1 1.9387(4) 1_555 13_555 + Ti1 O1 1.9387(4) 1_555 7_455 + Ti1 O1 1.9869(5) 1_555 5_555 + Ti1 O1 1.9869(5) 1_555 1_555 + Ti1 Ti1 3.0490(5) 1_555 6_545 + Ti1 Ti1 3.0490(5) 1_555 4_555 + Ti1 Ti1 3.0490(5) 1_555 6_555 + Ti1 Ti1 3.0490(5) 1_555 4_455 + O1 Ti1 1.9387(4) 1_555 6_545 + O1 Ti1 1.9387(4) 1_555 6_555 + O1 Ti1 1.9869(5) 1_555 1_555 + O1 O1 2.4732(4) 1_555 13_555 + O1 O1 2.4732(4) 1_555 13_545 + O1 O1 2.7996(6) 1_555 8_455 + O1 O1 2.7996(6) 1_555 8_545 + O1 O1 2.7996(6) 1_555 8_445 + O1 O1 2.7996(6) 1_555 8_555 + O1 O1 3.0490(5) 1_555 6_545 + O1 O1 3.0490(5) 1_555 7_555 + O1 O1 3.0490(5) 1_555 6_555 + O1 O1 3.0490(5) 1_555 7_455 + loop_ + _geom_angle_atom_site_label_1 + _geom_angle_atom_site_label_2 + _geom_angle_atom_site_label_3 + _geom_angle + _geom_angle_site_symmetry_1 + _geom_angle_site_symmetry_2 + _geom_angle_site_symmetry_3 + O1 Ti1 O1 92.4404(16) 7_555 1_555 13_545 + O1 Ti1 O1 92.4404(16) 13_555 1_555 7_555 + O1 Ti1 O1 156.183(8) 13_555 1_555 13_545 + O1 Ti1 O1 92.4404(16) 7_455 1_555 13_555 + O1 Ti1 O1 156.183(8) 7_455 1_555 7_555 + O1 Ti1 O1 92.4404(16) 7_455 1_555 13_545 + O1 Ti1 O1 78.091(4) 5_555 1_555 7_455 + O1 Ti1 O1 101.909(4) 5_555 1_555 13_555 + O1 Ti1 O1 78.091(4) 5_555 1_555 7_555 + O1 Ti1 O1 101.909(4) 5_555 1_555 13_545 + O1 Ti1 O1 180.000 1_555 1_555 5_555 + O1 Ti1 O1 101.909(4) 1_555 1_555 7_455 + O1 Ti1 O1 78.091(4) 1_555 1_555 13_555 + O1 Ti1 O1 101.909(4) 1_555 1_555 7_555 + O1 Ti1 O1 78.091(4) 1_555 1_555 13_545 + Ti1 Ti1 O1 38.475(10) 6_545 1_555 1_555 + Ti1 Ti1 O1 141.525(10) 6_545 1_555 5_555 + Ti1 Ti1 O1 99.297(4) 6_545 1_555 7_455 + Ti1 Ti1 O1 116.567(13) 6_545 1_555 13_555 + Ti1 Ti1 O1 99.297(4) 6_545 1_555 7_555 + Ti1 Ti1 O1 39.616(6) 6_545 1_555 13_545 + Ti1 Ti1 Ti1 127.799(12) 4_555 1_555 6_545 + Ti1 Ti1 O1 141.525(10) 4_555 1_555 1_555 + Ti1 Ti1 O1 38.475(10) 4_555 1_555 5_555 + Ti1 Ti1 O1 116.567(13) 4_555 1_555 7_455 + Ti1 Ti1 O1 99.297(4) 4_555 1_555 13_555 + Ti1 Ti1 O1 39.616(6) 4_555 1_555 7_555 + Ti1 Ti1 O1 99.297(4) 4_555 1_555 13_545 + Ti1 Ti1 Ti1 127.799(12) 6_555 1_555 4_555 + Ti1 Ti1 Ti1 76.951(19) 6_555 1_555 6_545 + Ti1 Ti1 O1 38.475(10) 6_555 1_555 1_555 + Ti1 Ti1 O1 141.525(10) 6_555 1_555 5_555 + Ti1 Ti1 O1 99.297(4) 6_555 1_555 7_455 + Ti1 Ti1 O1 39.616(6) 6_555 1_555 13_555 + Ti1 Ti1 O1 99.297(4) 6_555 1_555 7_555 + Ti1 Ti1 O1 116.567(13) 6_555 1_555 13_545 + Ti1 Ti1 Ti1 127.799(12) 4_455 1_555 6_555 + Ti1 Ti1 Ti1 76.951(19) 4_455 1_555 4_555 + Ti1 Ti1 Ti1 127.799(12) 4_455 1_555 6_545 + Ti1 Ti1 O1 141.525(10) 4_455 1_555 1_555 + Ti1 Ti1 O1 38.475(10) 4_455 1_555 5_555 + Ti1 Ti1 O1 39.616(6) 4_455 1_555 7_455 + Ti1 Ti1 O1 99.297(4) 4_455 1_555 13_555 + Ti1 Ti1 O1 116.567(13) 4_455 1_555 7_555 + Ti1 Ti1 O1 99.297(4) 4_455 1_555 13_545 + Ti1 O1 Ti1 156.183(8) 6_555 1_555 6_545 + Ti1 O1 Ti1 101.909(4) 1_555 1_555 6_555 + Ti1 O1 Ti1 101.909(4) 1_555 1_555 6_545 + O1 O1 Ti1 50.087(10) 13_555 1_555 1_555 + O1 O1 Ti1 51.821(14) 13_555 1_555 6_555 + O1 O1 Ti1 151.996(6) 13_555 1_555 6_545 + O1 O1 O1 100.174(19) 13_545 1_555 13_555 + O1 O1 Ti1 50.087(10) 13_545 1_555 1_555 + O1 O1 Ti1 151.996(6) 13_545 1_555 6_555 + O1 O1 Ti1 51.821(14) 13_545 1_555 6_545 + O1 O1 O1 134.6779(5) 8_455 1_555 13_545 + O1 O1 O1 70.344(11) 8_455 1_555 13_555 + O1 O1 Ti1 106.607(5) 8_455 1_555 1_555 + O1 O1 Ti1 43.7798(8) 8_455 1_555 6_555 + O1 O1 Ti1 127.161(5) 8_455 1_555 6_545 + O1 O1 O1 146.786(11) 8_545 1_555 8_455 + O1 O1 O1 70.344(11) 8_545 1_555 13_545 + O1 O1 O1 134.6779(5) 8_545 1_555 13_555 + O1 O1 Ti1 106.607(5) 8_545 1_555 1_555 + O1 O1 Ti1 127.161(5) 8_545 1_555 6_555 + O1 O1 Ti1 43.7798(8) 8_545 1_555 6_545 + O1 O1 O1 85.315(3) 8_445 1_555 8_545 + O1 O1 O1 85.315(3) 8_445 1_555 8_455 + O1 O1 O1 70.344(11) 8_445 1_555 13_545 + O1 O1 O1 134.6779(5) 8_445 1_555 13_555 + O1 O1 Ti1 106.607(5) 8_445 1_555 1_555 + O1 O1 Ti1 127.161(5) 8_445 1_555 6_555 + O1 O1 Ti1 43.7798(8) 8_445 1_555 6_545 + O1 O1 O1 146.786(11) 8_555 1_555 8_445 + O1 O1 O1 85.315(3) 8_555 1_555 8_545 + O1 O1 O1 85.315(3) 8_555 1_555 8_455 + O1 O1 O1 134.6779(5) 8_555 1_555 13_545 + O1 O1 O1 70.344(11) 8_555 1_555 13_555 + O1 O1 Ti1 106.607(5) 8_555 1_555 1_555 + O1 O1 Ti1 43.7798(8) 8_555 1_555 6_555 + O1 O1 Ti1 127.161(5) 8_555 1_555 6_545 + O1 O1 O1 101.411(12) 6_545 1_555 8_555 + O1 O1 O1 49.808650(19) 6_545 1_555 8_445 + O1 O1 O1 49.808650(19) 6_545 1_555 8_545 + O1 O1 O1 101.411(12) 6_545 1_555 8_455 + O1 O1 O1 91.438(19) 6_545 1_555 13_545 + O1 O1 O1 168.38806(10) 6_545 1_555 13_555 + O1 O1 Ti1 141.525(10) 6_545 1_555 1_555 + O1 O1 Ti1 116.567(13) 6_545 1_555 6_555 + O1 O1 Ti1 39.616(6) 6_545 1_555 6_545 + O1 O1 O1 127.799(12) 7_555 1_555 6_545 + O1 O1 O1 78.589(12) 7_555 1_555 8_555 + O1 O1 O1 130.191350(19) 7_555 1_555 8_445 + O1 O1 O1 78.589(12) 7_555 1_555 8_545 + O1 O1 O1 130.191350(19) 7_555 1_555 8_455 + O1 O1 O1 59.847(11) 7_555 1_555 13_545 + O1 O1 O1 59.847(11) 7_555 1_555 13_555 + O1 O1 Ti1 38.475(10) 7_555 1_555 1_555 + O1 O1 Ti1 99.297(4) 7_555 1_555 6_555 + O1 O1 Ti1 99.297(4) 7_555 1_555 6_545 + O1 O1 O1 127.799(12) 6_555 1_555 7_555 + O1 O1 O1 76.951(19) 6_555 1_555 6_545 + O1 O1 O1 49.808650(19) 6_555 1_555 8_555 + O1 O1 O1 101.411(12) 6_555 1_555 8_445 + O1 O1 O1 101.411(12) 6_555 1_555 8_545 + O1 O1 O1 49.808650(19) 6_555 1_555 8_455 + O1 O1 O1 168.38806(10) 6_555 1_555 13_545 + O1 O1 O1 91.438(19) 6_555 1_555 13_555 + O1 O1 Ti1 141.525(10) 6_555 1_555 1_555 + O1 O1 Ti1 39.616(6) 6_555 1_555 6_555 + O1 O1 Ti1 116.567(13) 6_555 1_555 6_545 + O1 O1 O1 127.799(12) 7_455 1_555 6_555 + O1 O1 O1 76.951(19) 7_455 1_555 7_555 + O1 O1 O1 127.799(12) 7_455 1_555 6_545 + O1 O1 O1 130.191350(19) 7_455 1_555 8_555 + O1 O1 O1 78.589(12) 7_455 1_555 8_445 + O1 O1 O1 130.191350(19) 7_455 1_555 8_545 + O1 O1 O1 78.589(12) 7_455 1_555 8_455 + O1 O1 O1 59.847(11) 7_455 1_555 13_545 + O1 O1 O1 59.847(11) 7_455 1_555 13_555 + O1 O1 Ti1 38.475(10) 7_455 1_555 1_555 + O1 O1 Ti1 99.297(4) 7_455 1_555 6_555 + O1 O1 Ti1 99.297(4) 7_455 1_555 6_545 +####### End powder crystal structure ####### + + +####### Begin powder crystal structure ####### +data_Rutile_90008 +_audit_dataset.id 3eb54f2e-5c48-4748-89f2-6d417efd205c + +_pd_phase.id Rutile_90008 +_pd_phase.name Rutile +_model.id Rutile_90008 +_structure.id Rutile_90008 +_space_group.id Rutile_90008 +_model.structure_id Rutile_90008 +_structure.diffrn_id 400C +_structure.space_group_id Rutile_90008 + +_cell.length_a 4.6107(12) +_cell.length_b 4.6107(12) +_cell.length_c 2.9702(11) +_cell.angle_alpha 90 +_cell.angle_beta 90 +_cell.angle_gamma 90 +_cell.volume 63.14(4) +_cell.formula_units_Z 2 +_chemical_formula.weight 79.8658 +_chemical_formula.sum +;O2 Ti +; +_pd_phase.density_diffrn 4.201(3) +_pd_phase.atten_coef_mu_calc 52.19(3) +_pd_phase.mass_atten_coef_mu_calc 124.239925 +_cell_measurement.theta_min 10 +_cell_measurement.theta_max 55.002982 +_space_group.crystal_system tetragonal +_space_group.name_H-M_alt +;P_42/m_n_m +; +loop_ + _space_group_symop.id + _space_group_symop.operation_xyz + 1 'x, y, z ' + 2 '-x, -y, z ' + 3 '-x+1/2, y+1/2, -z+1/2 ' + 4 '-x+1/2, y+1/2, z+1/2 ' + 5 '-y, -x, -z ' + 6 '-y, -x, z ' + 7 '-y+1/2, x+1/2, -z+1/2 ' + 8 '-y+1/2, x+1/2, z+1/2 ' + 9 'y, x, -z ' + 10 'y, x, z ' + 11 'y+1/2, -x+1/2, -z+1/2 ' + 12 'y+1/2, -x+1/2, z+1/2 ' + 13 'x, y, -z ' + 14 '-x, -y, -z ' + 15 'x+1/2, -y+1/2, -z+1/2 ' + 16 'x+1/2, -y+1/2, z+1/2 ' +loop_ + _atom_site.label + _atom_site.type_symbol + _atom_site.site_symmetry_multiplicity + _atom_site.fract_x + _atom_site.fract_y + _atom_site.fract_z + _atom_site.occupancy + _atom_site.B_iso_or_equiv + Ti1 Ti+4 2 0 0 0 1 1.02(7) + O1 O-2 4 0.30499 0.30499 0 1 1.71(15) +loop_ + _geom_bond_atom_site_label_1 + _geom_bond_atom_site_label_2 + _geom_bond_distance + _geom_bond_site_symmetry_1 + _geom_bond_site_symmetry_2 + Ti1 O1 1.9551(5) 1_555 3_544 + Ti1 O1 1.9551(5) 1_555 3_545 + Ti1 O1 1.9551(5) 1_555 11_454 + Ti1 O1 1.9551(5) 1_555 11_455 + Ti1 O1 1.9887(5) 1_555 1_555 + Ti1 O1 1.9887(5) 1_555 2_555 + Ti1 Ti1 2.9702(11) 1_555 1_554 + Ti1 Ti1 2.9702(11) 1_555 1_556 + O1 Ti1 1.9551(5) 1_555 3_554 + O1 Ti1 1.9551(5) 1_555 3_555 + O1 Ti1 1.9887(5) 1_555 1_555 + O1 O1 2.5431(7) 1_555 2_665 + O1 O1 2.7888(6) 1_555 11_554 + O1 O1 2.7888(6) 1_555 3_554 + O1 O1 2.7888(6) 1_555 3_545 + O1 O1 2.7888(6) 1_555 11_455 + O1 O1 2.7888(6) 1_555 3_555 + O1 O1 2.7888(6) 1_555 11_555 + O1 O1 2.7888(6) 1_555 3_544 + O1 O1 2.7888(6) 1_555 11_454 + O1 O1 2.9702(11) 1_555 1_556 + O1 O1 2.9702(11) 1_555 1_554 + loop_ + _geom_angle_atom_site_label_1 + _geom_angle_atom_site_label_2 + _geom_angle_atom_site_label_3 + _geom_angle + _geom_angle_site_symmetry_1 + _geom_angle_site_symmetry_2 + _geom_angle_site_symmetry_3 + O1 Ti1 O1 98.86(3) 3_545 1_555 3_544 + O1 Ti1 O1 180.00000(9) 11_454 1_555 3_545 + O1 Ti1 O1 81.14(3) 11_454 1_555 3_544 + O1 Ti1 O1 98.86(3) 11_455 1_555 11_454 + O1 Ti1 O1 81.14(3) 11_455 1_555 3_545 + O1 Ti1 O1 180.000 11_455 1_555 3_544 + O1 Ti1 O1 90.000 1_555 1_555 11_455 + O1 Ti1 O1 90.000 1_555 1_555 11_454 + O1 Ti1 O1 90.0000000000000(17) 1_555 1_555 3_545 + O1 Ti1 O1 90.0000000000002(17) 1_555 1_555 3_544 + O1 Ti1 O1 180.000 2_555 1_555 1_555 + O1 Ti1 O1 90.000 2_555 1_555 11_455 + O1 Ti1 O1 90.000 2_555 1_555 11_454 + O1 Ti1 O1 90.000 2_555 1_555 3_545 + O1 Ti1 O1 90.000 2_555 1_555 3_544 + Ti1 Ti1 O1 90.000 1_554 1_555 2_555 + Ti1 Ti1 O1 90.000 1_554 1_555 1_555 + Ti1 Ti1 O1 139.429(13) 1_554 1_555 11_455 + Ti1 Ti1 O1 40.571(13) 1_554 1_555 11_454 + Ti1 Ti1 O1 139.429(13) 1_554 1_555 3_545 + Ti1 Ti1 O1 40.571(13) 1_554 1_555 3_544 + Ti1 Ti1 Ti1 180.000 1_556 1_555 1_554 + Ti1 Ti1 O1 90.000 1_556 1_555 2_555 + Ti1 Ti1 O1 90.000 1_556 1_555 1_555 + Ti1 Ti1 O1 40.571(13) 1_556 1_555 11_455 + Ti1 Ti1 O1 139.429(13) 1_556 1_555 11_454 + Ti1 Ti1 O1 40.571(13) 1_556 1_555 3_545 + Ti1 Ti1 O1 139.429(13) 1_556 1_555 3_544 + Ti1 O1 Ti1 98.86(3) 3_555 1_555 3_554 + Ti1 O1 Ti1 130.571(13) 1_555 1_555 3_555 + Ti1 O1 Ti1 130.571(13) 1_555 1_555 3_554 + O1 O1 Ti1 180.000 2_665 1_555 1_555 + O1 O1 Ti1 49.429(13) 2_665 1_555 3_555 + O1 O1 Ti1 49.429(13) 2_665 1_555 3_554 + O1 O1 O1 62.873(4) 11_554 1_555 2_665 + O1 O1 Ti1 117.127(4) 11_554 1_555 1_555 + O1 O1 Ti1 96.198(19) 11_554 1_555 3_555 + O1 O1 Ti1 45.488(7) 11_554 1_555 3_554 + O1 O1 O1 90.976(15) 3_554 1_555 11_554 + O1 O1 O1 62.873(4) 3_554 1_555 2_665 + O1 O1 Ti1 117.127(4) 3_554 1_555 1_555 + O1 O1 Ti1 96.198(19) 3_554 1_555 3_555 + O1 O1 Ti1 45.488(7) 3_554 1_555 3_554 + O1 O1 O1 159.047(3) 3_545 1_555 3_554 + O1 O1 O1 106.474(11) 3_545 1_555 11_554 + O1 O1 O1 135.488(7) 3_545 1_555 2_665 + O1 O1 Ti1 44.512(7) 3_545 1_555 1_555 + O1 O1 Ti1 93.40(2) 3_545 1_555 3_555 + O1 O1 Ti1 150.262(3) 3_545 1_555 3_554 + O1 O1 O1 54.253(8) 11_455 1_555 3_545 + O1 O1 O1 106.474(11) 11_455 1_555 3_554 + O1 O1 O1 159.047(3) 11_455 1_555 11_554 + O1 O1 O1 135.488(7) 11_455 1_555 2_665 + O1 O1 Ti1 44.512(7) 11_455 1_555 1_555 + O1 O1 Ti1 93.40(2) 11_455 1_555 3_555 + O1 O1 Ti1 150.262(3) 11_455 1_555 3_554 + O1 O1 O1 73.526(11) 3_555 1_555 11_455 + O1 O1 O1 111.51(2) 3_555 1_555 3_545 + O1 O1 O1 64.35(2) 3_555 1_555 3_554 + O1 O1 O1 125.747(8) 3_555 1_555 11_554 + O1 O1 O1 62.873(4) 3_555 1_555 2_665 + O1 O1 Ti1 117.127(4) 3_555 1_555 1_555 + O1 O1 Ti1 45.488(7) 3_555 1_555 3_555 + O1 O1 Ti1 96.198(19) 3_555 1_555 3_554 + O1 O1 O1 90.976(15) 11_555 1_555 3_555 + O1 O1 O1 111.51(2) 11_555 1_555 11_455 + O1 O1 O1 73.526(11) 11_555 1_555 3_545 + O1 O1 O1 125.747(8) 11_555 1_555 3_554 + O1 O1 O1 64.35(2) 11_555 1_555 11_554 + O1 O1 O1 62.873(4) 11_555 1_555 2_665 + O1 O1 Ti1 117.127(4) 11_555 1_555 1_555 + O1 O1 Ti1 45.488(7) 11_555 1_555 3_555 + O1 O1 Ti1 96.198(19) 11_555 1_555 3_554 + O1 O1 O1 106.474(11) 3_544 1_555 11_555 + O1 O1 O1 159.047(3) 3_544 1_555 3_555 + O1 O1 O1 89.024(15) 3_544 1_555 11_455 + O1 O1 O1 64.35(2) 3_544 1_555 3_545 + O1 O1 O1 111.51(2) 3_544 1_555 3_554 + O1 O1 O1 73.526(11) 3_544 1_555 11_554 + O1 O1 O1 135.488(7) 3_544 1_555 2_665 + O1 O1 Ti1 44.512(7) 3_544 1_555 1_555 + O1 O1 Ti1 150.262(3) 3_544 1_555 3_555 + O1 O1 Ti1 93.40(2) 3_544 1_555 3_554 + O1 O1 O1 54.253(8) 11_454 1_555 3_544 + O1 O1 O1 159.047(3) 11_454 1_555 11_555 + O1 O1 O1 106.474(11) 11_454 1_555 3_555 + O1 O1 O1 64.35(2) 11_454 1_555 11_455 + O1 O1 O1 89.024(15) 11_454 1_555 3_545 + O1 O1 O1 73.526(11) 11_454 1_555 3_554 + O1 O1 O1 111.51(2) 11_454 1_555 11_554 + O1 O1 O1 135.488(7) 11_454 1_555 2_665 + O1 O1 Ti1 44.512(7) 11_454 1_555 1_555 + O1 O1 Ti1 150.262(3) 11_454 1_555 3_555 + O1 O1 Ti1 93.40(2) 11_454 1_555 3_554 + O1 O1 O1 122.176(12) 1_556 1_555 11_454 + O1 O1 O1 122.176(12) 1_556 1_555 3_544 + O1 O1 O1 57.824(12) 1_556 1_555 11_555 + O1 O1 O1 57.824(12) 1_556 1_555 3_555 + O1 O1 O1 57.824(12) 1_556 1_555 11_455 + O1 O1 O1 57.824(12) 1_556 1_555 3_545 + O1 O1 O1 122.176(12) 1_556 1_555 3_554 + O1 O1 O1 122.176(12) 1_556 1_555 11_554 + O1 O1 O1 90.000 1_556 1_555 2_665 + O1 O1 Ti1 90.000 1_556 1_555 1_555 + O1 O1 Ti1 40.571(13) 1_556 1_555 3_555 + O1 O1 Ti1 139.429(13) 1_556 1_555 3_554 + O1 O1 O1 180.000 1_554 1_555 1_556 + O1 O1 O1 57.824(12) 1_554 1_555 11_454 + O1 O1 O1 57.824(12) 1_554 1_555 3_544 + O1 O1 O1 122.176(12) 1_554 1_555 11_555 + O1 O1 O1 122.176(12) 1_554 1_555 3_555 + O1 O1 O1 122.176(12) 1_554 1_555 11_455 + O1 O1 O1 122.176(12) 1_554 1_555 3_545 + O1 O1 O1 57.824(12) 1_554 1_555 3_554 + O1 O1 O1 57.824(12) 1_554 1_555 11_554 + O1 O1 O1 90.000 1_554 1_555 2_665 + O1 O1 Ti1 90.000 1_554 1_555 1_555 + O1 O1 Ti1 139.429(13) 1_554 1_555 3_555 + O1 O1 Ti1 40.571(13) 1_554 1_555 3_554 +####### End powder crystal structure ####### + + +####### Begin phase and diffractogram information ####### +data_Anatase_90008_degaussa_raw_09 +_audit_dataset.id 3eb54f2e-5c48-4748-89f2-6d417efd205c +_pd_phase.id Anatase_90008 +_pd_diffractogram.id degaussa_raw_09 +_pd_phase_mass.percent 87.5(4) +loop_ +_refln.id +_refln.index_h +_refln.index_k +_refln.index_l +_refln.d_spacing +_refln.wavelength_id +_refln.F_squared_calc +_refln.F_squared_meas +004 0 0 4 2.386991 0 5.228268 5.066150 +008 0 0 8 1.193495 0 0.628733 0.618383 +101 1 0 1 3.525864 0 10.688896 10.835333 +103 1 0 3 2.438345 0 1.360734 1.339967 +105 1 0 5 1.705724 0 9.729805 9.677892 +107 1 0 7 1.283566 0 0.728520 0.733785 +109 1 0 9 1.021695 0 2.492891 2.939590 +112 1 1 2 2.338790 0 1.705053 1.701870 +116 1 1 6 1.368663 0 5.638428 6.261397 +200 2 0 0 1.897016 0 12.025593 12.039986 +202 2 0 2 1.762932 0 0.000000 0.000000 +204 2 0 4 1.485130 0 10.276105 11.524086 +206 2 0 6 1.219172 0 0.000000 0.000000 +208 2 0 8 1.010196 0 1.830309 2.180698 +211 2 1 1 1.670570 0 10.195989 10.319198 +213 2 1 3 1.497257 0 2.539966 2.867614 +215 2 1 5 1.268383 0 10.338403 10.370652 +217 2 1 7 1.063081 0 1.172084 1.241108 +220 2 2 0 1.341393 0 6.029437 6.391242 +224 2 2 4 1.169395 0 6.117497 6.100455 +301 3 0 1 1.253727 0 2.979191 2.912009 +303 3 0 3 1.175288 0 0.956987 0.928557 +305 3 0 5 1.054407 0 3.214302 3.407473 +312 3 1 2 1.163595 0 3.055833 2.981482 +314 3 1 4 1.071983 0 0.000000 0.000000 +316 3 1 6 0.958004 0 5.157844 5.178876 +321 3 2 1 1.045942 0 3.905975 4.338564 +323 3 2 3 0.999084 0 1.444754 1.649980 +400 4 0 0 0.948508 0 2.432265 2.423255 +loop_ +_pd_calc_component.point_id +_pd_calc_component.intensity_net + 0 0.722290 + 1 0.726152 + 2 0.730045 + 3 0.733970 + 4 0.737927 + 5 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19.000000 0.052632 18.450477 12.916223 + 6219 108.679830 108.631739 20.000000 0.050000 18.458826 12.925389 + 6220 108.694090 108.646007 19.000000 0.052632 18.461641 12.934570 + 6221 108.708349 108.660275 19.000000 0.052632 18.459094 12.943769 + 6222 108.722609 108.674542 13.000000 0.076923 18.451384 12.952984 + 6223 108.736868 108.688810 19.000000 0.052632 18.438726 12.962215 + 6224 108.751128 108.703078 17.000000 0.058824 18.421341 12.971463 + 6225 108.765387 108.717346 25.000000 0.040000 18.399453 12.980728 + 6226 108.779647 108.731614 21.000000 0.047619 18.373289 12.990009 + 6227 108.793906 108.745882 20.000000 0.050000 18.343073 12.999307 + 6228 108.808166 108.760150 14.000000 0.071429 18.309035 13.008622 + 6229 108.822425 108.774417 19.000000 0.052632 18.271405 13.017953 + 6230 108.836685 108.788685 17.000000 0.058824 18.230421 13.027301 + 6231 108.850944 108.802953 26.000000 0.038462 18.186322 13.036666 + 6232 108.865204 108.817221 17.000000 0.058824 18.139349 13.046047 + 6233 108.879463 108.831489 12.000000 0.083333 18.089736 13.055445 + 6234 108.893723 108.845757 13.000000 0.076923 18.037704 13.064860 + 6235 108.907982 108.860024 19.000000 0.052632 17.983455 13.074292 + 6236 108.922242 108.874292 9.000000 0.111111 17.927164 13.083740 + 6237 108.936501 108.888560 18.000000 0.055556 17.868979 13.093205 + 6238 108.950761 108.902828 18.000000 0.055556 17.809019 13.102687 + 6239 108.965020 108.917096 18.000000 0.055556 17.747379 13.112186 + 6240 108.979280 108.931364 19.000000 0.052632 17.684133 13.121702 + 6241 108.993539 108.945632 15.000000 0.066667 17.619343 13.131234 + 6242 109.007799 108.959899 22.000000 0.045455 17.553062 13.140783 + 6243 109.022058 108.974167 24.000000 0.041667 17.485346 13.150349 + 6244 109.036318 108.988435 14.000000 0.071429 17.416256 13.159932 + 6245 109.050577 109.002703 13.000000 0.076923 17.345864 13.169532 + 6246 109.064837 109.016971 15.000000 0.066667 17.274253 13.179149 + 6247 109.079096 109.031239 18.000000 0.055556 17.201522 13.188782 + 6248 109.093356 109.045507 16.000000 0.062500 17.127781 13.198433 + 6249 109.107615 109.059774 23.000000 0.043478 17.053156 13.208100 + 6250 109.121875 109.074042 15.000000 0.066667 16.977784 13.217785 + 6251 109.136134 109.088310 19.000000 0.052632 16.901818 13.227486 + 6252 109.150394 109.102578 20.000000 0.050000 16.825407 13.237204 + 6253 109.164653 109.116846 22.000000 0.045455 16.748698 13.246940 + 6254 109.178913 109.131114 21.000000 0.047619 16.671850 13.256692 + 6255 109.193172 109.145382 17.000000 0.058824 16.595027 13.266461 + 6256 109.207432 109.159650 23.000000 0.043478 16.518402 13.276248 + 6257 109.221691 109.173917 13.000000 0.076923 16.442152 13.286051 + 6258 109.235951 109.188185 8.000000 0.125000 16.366464 13.295872 + 6259 109.250210 109.202453 14.000000 0.071429 16.291527 13.305709 + 6260 109.264470 109.216721 20.000000 0.050000 16.217536 13.315564 + 6261 109.278729 109.230989 18.000000 0.055556 16.144682 13.325436 + 6262 109.292989 109.245257 11.000000 0.090909 16.073152 13.335324 + 6263 109.307248 109.259525 14.000000 0.071429 16.003118 13.345230 + 6264 109.321508 109.273793 18.000000 0.055556 15.934741 13.355153 + 6265 109.335767 109.288060 13.000000 0.076923 15.868156 13.365094 + 6266 109.350027 109.302328 23.000000 0.043478 15.803481 13.375051 + 6267 109.364286 109.316596 13.000000 0.076923 15.740805 13.385026 + 6268 109.378546 109.330864 13.000000 0.076923 15.680200 13.395017 + 6269 109.392805 109.345132 16.000000 0.062500 15.621715 13.405026 + 6270 109.407065 109.359400 15.000000 0.066667 15.565380 13.415053 + 6271 109.421324 109.373668 19.000000 0.052632 15.511201 13.425096 + 6272 109.435584 109.387936 12.000000 0.083333 15.459169 13.435157 + 6273 109.449843 109.402203 18.000000 0.055556 15.409268 13.445234 + 6274 109.464103 109.416471 13.000000 0.076923 15.361481 13.455330 + 6275 109.478362 109.430739 13.000000 0.076923 15.315777 13.465442 + 6276 109.492622 109.445007 14.000000 0.071429 15.272105 13.475572 + 6277 109.506881 109.459275 21.000000 0.047619 15.230412 13.485719 + 6278 109.521141 109.473543 17.000000 0.058824 15.190645 13.495883 + 6279 109.535400 109.487811 16.000000 0.062500 15.152748 13.506065 + 6280 109.549660 109.502079 20.000000 0.050000 15.116666 13.516264 + 6281 109.563919 109.516346 15.000000 0.066667 15.082341 13.526480 + 6282 109.578179 109.530614 11.000000 0.090909 15.049716 13.536714 + 6283 109.592438 109.544882 11.000000 0.090909 15.018732 13.546965 + 6284 109.606698 109.559150 14.000000 0.071429 14.989332 13.557234 + 6285 109.620957 109.573418 8.000000 0.125000 14.961459 13.567520 + 6286 109.635217 109.587686 12.000000 0.083333 14.935056 13.577823 + 6287 109.649476 109.601954 9.000000 0.111111 14.910070 13.588144 + 6288 109.663736 109.616222 13.000000 0.076923 14.886445 13.598483 + 6289 109.677995 109.630490 11.000000 0.090909 14.864129 13.608838 + 6290 109.692255 109.644757 17.000000 0.058824 14.843071 13.619212 + 6291 109.706514 109.659025 15.000000 0.066667 14.823221 13.629603 + 6292 109.720774 109.673293 11.000000 0.090909 14.804529 13.640011 + 6293 109.735033 109.687561 13.000000 0.076923 14.786950 13.650437 + 6294 109.749293 109.701829 16.000000 0.062500 14.770438 13.660880 + 6295 109.763552 109.716097 11.000000 0.090909 14.754948 13.671341 + 6296 109.777812 109.730365 19.000000 0.052632 14.740438 13.681819 + 6297 109.792071 109.744633 18.000000 0.055556 14.726866 13.692316 + 6298 109.806331 109.758901 12.000000 0.083333 14.714194 13.702829 + 6299 109.820590 109.773169 15.000000 0.066667 14.702382 13.713360 + 6300 109.834850 109.787436 12.000000 0.083333 14.691395 13.723909 + 6301 109.849109 109.801704 19.000000 0.052632 14.681197 13.734476 + 6302 109.863369 109.815972 16.000000 0.062500 14.671754 13.745060 + 6303 109.877628 109.830240 19.000000 0.052632 14.663034 13.755662 + 6304 109.891888 109.844508 20.000000 0.050000 14.655005 13.766281 + 6305 109.906147 109.858776 15.000000 0.066667 14.647637 13.776919 + 6306 109.920407 109.873044 13.000000 0.076923 14.640901 13.787573 + 6307 109.934666 109.887312 12.000000 0.083333 14.634770 13.798246 + 6308 109.948926 109.901580 12.000000 0.083333 14.629217 13.808936 + 6309 109.963185 109.915848 12.000000 0.083333 14.624216 13.819644 + 6310 109.977445 109.930115 19.000000 0.052632 14.619742 13.830370 + 6311 109.991704 109.944383 8.000000 0.125000 14.615772 13.841114 + 6312 110.005964 109.958651 15.000000 0.066667 14.612282 13.851875 +####### End powder diffraction data ####### + + +####### Begin wavelength information ####### +data_degaussa_raw_10_wavelength +_audit_dataset.id 3eb54f2e-5c48-4748-89f2-6d417efd205c +_diffrn_radiation.id big_tube +_diffrn_radiation.probe x-ray +loop_ +_diffrn_radiation_wavelength.id +_diffrn_radiation_wavelength.wt +_diffrn_radiation_wavelength.value +0 0.5691000 1.5405960 +1 0.0159000 1.5347530 +2 0.0762000 1.5410580 +3 0.2517000 1.5444100 +4 0.0871000 1.5447210 +_diffrn_source.current 40 +_diffrn_source.device tube +_diffrn_source.power 1600 +_diffrn_source.voltage 40 +_diffrn_source.target Cu +####### End wavelength information ####### + +####### Begin instrument information ####### +data_degaussa_raw_10_instrument +_audit_dataset.id 3eb54f2e-5c48-4748-89f2-6d417efd205c +_pd_instr.id INST +_pd_instr.radiation_id big_tube +_pd_instr.cons_illum_flag no +_pd_instr.divg_eq_mono_spec 0.6 +_pd_instr.detector_circle_radius 250 +_pd_instr.geometry Bragg-Brentano +_pd_instr.soller_ax_mono_spec 4 + +_pd_instr_detector.id A +_pd_instr_detector.instr_id INST +_pd_instr.divg_eq_spec_detc 6.84 +_pd_instr.soller_ax_spec_detc 4 +####### End instrument information ####### + +####### Begin preferred orientation information ####### +data_Rutile_100009_degaussa_raw_10_preferred_orientation +_audit_dataset.id 3eb54f2e-5c48-4748-89f2-6d417efd205c +_pd_phase.id Rutile_100009 +_pd_diffractogram.id degaussa_raw_10 +_pd_pref_orient.geom srefln +loop_ +_pd_pref_orient_March_Dollase.id +_pd_pref_orient_March_Dollase.hkl +_pd_pref_orient_March_Dollase.r +0 [ 1 1 0 ] 0.96(3) +####### End preferred orientation information ####### + +####### Begin powder crystal structure ####### +data_Anatase_100009 +_audit_dataset.id 3eb54f2e-5c48-4748-89f2-6d417efd205c + +_pd_phase.id Anatase_100009 +_pd_phase.name Anatase +_model.id Anatase_100009 +_structure.id ana_STR__10 +_space_group.id I_41/a_m_d_S +_model.structure_id ana_STR__10 +_structure.diffrn_id 450C +_structure.space_group_id I_41/a_m_d_S + +_cell.length_a 3.7953(10) +_cell.length_b 3.7953(10) +_cell.length_c 9.555(3) +_cell.angle_alpha 90 +_cell.angle_beta 90 +_cell.angle_gamma 90 +_cell.volume 137.64(8) +_cell.formula_units_Z 2 +_chemical_formula.weight 159.7316 +_chemical_formula.sum +;O2 Ti +; +_pd_phase.density_diffrn 3.854(2) +_pd_phase.atten_coef_mu_calc 47.88(3) +_pd_phase.mass_atten_coef_mu_calc 124.239925 +_cell_measurement.theta_min 10 +_cell_measurement.theta_max 55.002982 +_space_group.crystal_system tetragonal +_space_group.name_H-M_alt +;I_41/a_m_d_S +; +loop_ + _space_group_symop.id + _space_group_symop.operation_xyz + 1 'x, y, z ' + 2 '-x, y, z ' + 3 '-x+1/2, -y+1/2, z+1/2 ' + 4 '-x+1/2, y, -z-1/4 ' + 5 '-y, -x, -z ' + 6 '-y, x+1/2, z+1/4 ' + 7 '-y+1/2, -x, z-1/4 ' + 8 '-y+1/2, x+1/2, -z+1/2 ' + 9 'y, -x, -z ' + 10 'y, x+1/2, z+1/4 ' + 11 'y+1/2, -x, z-1/4 ' + 12 'y+1/2, x+1/2, -z+1/2 ' + 13 'x, -y+1/2, -z+1/4 ' + 14 '-x, -y+1/2, -z+1/4 ' + 15 'x+1/2, -y+1/2, z+1/2 ' + 16 'x+1/2, y, -z-1/4 ' + 17 'x+1/2, y+1/2, z+1/2 ' + 18 '-x+1/2, y+1/2, z+1/2 ' + 19 '-x, -y, z ' + 20 '-x, y+1/2, -z+1/4 ' + 21 '-y+1/2, -x+1/2, -z+1/2 ' + 22 '-y+1/2, x, z-1/4 ' + 23 '-y, -x+1/2, z+1/4 ' + 24 '-y, x, -z ' + 25 'y+1/2, -x+1/2, -z+1/2 ' + 26 'y+1/2, x, z-1/4 ' + 27 'y, -x+1/2, z+1/4 ' + 28 'y, x, -z ' + 29 'x+1/2, -y, -z-1/4 ' + 30 '-x+1/2, -y, -z-1/4 ' + 31 'x, -y, z ' + 32 'x, y+1/2, -z+1/4 ' +loop_ + _atom_site.label + _atom_site.type_symbol + _atom_site.site_symmetry_multiplicity + _atom_site.fract_x + _atom_site.fract_y + _atom_site.fract_z + _atom_site.occupancy + _atom_site.B_iso_or_equiv + Ti1 Ti+4 4 0 0 0 1 1.06(7) + O1 O-2 8 0 0 0.2081 1 2.04(15) +loop_ + _geom_bond_atom_site_label_1 + _geom_bond_atom_site_label_2 + _geom_bond_distance + _geom_bond_site_symmetry_1 + _geom_bond_site_symmetry_2 + Ti1 O1 1.9394(5) 1_555 13_545 + Ti1 O1 1.9394(5) 1_555 7_555 + Ti1 O1 1.9394(5) 1_555 13_555 + Ti1 O1 1.9394(5) 1_555 7_455 + Ti1 O1 1.9884(5) 1_555 5_555 + Ti1 O1 1.9884(5) 1_555 1_555 + Ti1 Ti1 3.0508(6) 1_555 6_545 + Ti1 Ti1 3.0508(6) 1_555 4_555 + Ti1 Ti1 3.0508(6) 1_555 6_555 + Ti1 Ti1 3.0508(6) 1_555 4_455 + O1 Ti1 1.9394(5) 1_555 6_545 + O1 Ti1 1.9394(5) 1_555 6_555 + O1 Ti1 1.9884(5) 1_555 1_555 + O1 O1 2.4745(5) 1_555 13_555 + O1 O1 2.4745(5) 1_555 13_545 + O1 O1 2.8006(7) 1_555 8_545 + O1 O1 2.8006(7) 1_555 8_455 + O1 O1 2.8006(7) 1_555 8_445 + O1 O1 2.8006(7) 1_555 8_555 + O1 O1 3.0508(6) 1_555 6_545 + O1 O1 3.0508(6) 1_555 7_555 + O1 O1 3.0508(6) 1_555 6_555 + O1 O1 3.0508(6) 1_555 7_455 + loop_ + _geom_angle_atom_site_label_1 + _geom_angle_atom_site_label_2 + _geom_angle_atom_site_label_3 + _geom_angle + _geom_angle_site_symmetry_1 + _geom_angle_site_symmetry_2 + _geom_angle_site_symmetry_3 + O1 Ti1 O1 92.4424(18) 7_555 1_555 13_545 + O1 Ti1 O1 92.4424(18) 13_555 1_555 7_555 + O1 Ti1 O1 156.173(9) 13_555 1_555 13_545 + O1 Ti1 O1 92.4424(18) 7_455 1_555 13_555 + O1 Ti1 O1 156.173(9) 7_455 1_555 7_555 + O1 Ti1 O1 92.4424(18) 7_455 1_555 13_545 + O1 Ti1 O1 78.087(4) 5_555 1_555 7_455 + O1 Ti1 O1 101.913(4) 5_555 1_555 13_555 + O1 Ti1 O1 78.087(4) 5_555 1_555 7_555 + O1 Ti1 O1 101.913(4) 5_555 1_555 13_545 + O1 Ti1 O1 180.000 1_555 1_555 5_555 + O1 Ti1 O1 101.913(4) 1_555 1_555 7_455 + O1 Ti1 O1 78.087(4) 1_555 1_555 13_555 + O1 Ti1 O1 101.913(4) 1_555 1_555 7_555 + O1 Ti1 O1 78.087(4) 1_555 1_555 13_545 + Ti1 Ti1 O1 38.463(11) 6_545 1_555 1_555 + Ti1 Ti1 O1 141.537(11) 6_545 1_555 5_555 + Ti1 Ti1 O1 99.302(5) 6_545 1_555 7_455 + Ti1 Ti1 O1 116.550(15) 6_545 1_555 13_555 + Ti1 Ti1 O1 99.302(5) 6_545 1_555 7_555 + Ti1 Ti1 O1 39.623(6) 6_545 1_555 13_545 + Ti1 Ti1 Ti1 127.814(13) 4_555 1_555 6_545 + Ti1 Ti1 O1 141.537(11) 4_555 1_555 1_555 + Ti1 Ti1 O1 38.463(11) 4_555 1_555 5_555 + Ti1 Ti1 O1 116.550(15) 4_555 1_555 7_455 + Ti1 Ti1 O1 99.302(5) 4_555 1_555 13_555 + Ti1 Ti1 O1 39.623(6) 4_555 1_555 7_555 + Ti1 Ti1 O1 99.302(5) 4_555 1_555 13_545 + Ti1 Ti1 Ti1 127.814(13) 6_555 1_555 4_555 + Ti1 Ti1 Ti1 76.93(2) 6_555 1_555 6_545 + Ti1 Ti1 O1 38.463(11) 6_555 1_555 1_555 + Ti1 Ti1 O1 141.537(11) 6_555 1_555 5_555 + Ti1 Ti1 O1 99.302(5) 6_555 1_555 7_455 + Ti1 Ti1 O1 39.623(6) 6_555 1_555 13_555 + Ti1 Ti1 O1 99.302(5) 6_555 1_555 7_555 + Ti1 Ti1 O1 116.550(15) 6_555 1_555 13_545 + Ti1 Ti1 Ti1 127.814(13) 4_455 1_555 6_555 + Ti1 Ti1 Ti1 76.93(2) 4_455 1_555 4_555 + Ti1 Ti1 Ti1 127.814(13) 4_455 1_555 6_545 + Ti1 Ti1 O1 141.537(11) 4_455 1_555 1_555 + Ti1 Ti1 O1 38.463(11) 4_455 1_555 5_555 + Ti1 Ti1 O1 39.623(6) 4_455 1_555 7_455 + Ti1 Ti1 O1 99.302(5) 4_455 1_555 13_555 + Ti1 Ti1 O1 116.550(15) 4_455 1_555 7_555 + Ti1 Ti1 O1 99.302(5) 4_455 1_555 13_545 + Ti1 O1 Ti1 156.173(9) 6_555 1_555 6_545 + Ti1 O1 Ti1 101.913(4) 1_555 1_555 6_555 + Ti1 O1 Ti1 101.913(4) 1_555 1_555 6_545 + O1 O1 Ti1 50.075(11) 13_555 1_555 1_555 + O1 O1 Ti1 51.838(15) 13_555 1_555 6_555 + O1 O1 Ti1 151.989(6) 13_555 1_555 6_545 + O1 O1 O1 100.15(2) 13_545 1_555 13_555 + O1 O1 Ti1 50.075(11) 13_545 1_555 1_555 + O1 O1 Ti1 151.989(6) 13_545 1_555 6_555 + O1 O1 Ti1 51.838(15) 13_545 1_555 6_545 + O1 O1 O1 70.358(12) 8_545 1_555 13_545 + O1 O1 O1 134.6785(6) 8_545 1_555 13_555 + O1 O1 Ti1 106.613(6) 8_545 1_555 1_555 + O1 O1 Ti1 127.155(5) 8_545 1_555 6_555 + O1 O1 Ti1 43.7788(9) 8_545 1_555 6_545 + O1 O1 O1 146.773(12) 8_455 1_555 8_545 + O1 O1 O1 134.6785(6) 8_455 1_555 13_545 + O1 O1 O1 70.358(12) 8_455 1_555 13_555 + O1 O1 Ti1 106.613(6) 8_455 1_555 1_555 + O1 O1 Ti1 43.7788(9) 8_455 1_555 6_555 + O1 O1 Ti1 127.155(5) 8_455 1_555 6_545 + O1 O1 O1 85.311(3) 8_445 1_555 8_455 + O1 O1 O1 85.311(3) 8_445 1_555 8_545 + O1 O1 O1 70.358(12) 8_445 1_555 13_545 + O1 O1 O1 134.6785(6) 8_445 1_555 13_555 + O1 O1 Ti1 106.613(6) 8_445 1_555 1_555 + O1 O1 Ti1 127.155(5) 8_445 1_555 6_555 + O1 O1 Ti1 43.7788(9) 8_445 1_555 6_545 + O1 O1 O1 146.773(12) 8_555 1_555 8_445 + O1 O1 O1 85.311(3) 8_555 1_555 8_455 + O1 O1 O1 85.311(3) 8_555 1_555 8_545 + O1 O1 O1 134.6785(6) 8_555 1_555 13_545 + O1 O1 O1 70.358(12) 8_555 1_555 13_555 + O1 O1 Ti1 106.613(6) 8_555 1_555 1_555 + O1 O1 Ti1 43.7788(9) 8_555 1_555 6_555 + O1 O1 Ti1 127.155(5) 8_555 1_555 6_545 + O1 O1 O1 101.397(13) 6_545 1_555 8_555 + O1 O1 O1 49.808673(19) 6_545 1_555 8_445 + O1 O1 O1 101.397(13) 6_545 1_555 8_455 + O1 O1 O1 49.808673(19) 6_545 1_555 8_545 + O1 O1 O1 91.46(2) 6_545 1_555 13_545 + O1 O1 O1 168.38818(11) 6_545 1_555 13_555 + O1 O1 Ti1 141.537(11) 6_545 1_555 1_555 + O1 O1 Ti1 116.550(15) 6_545 1_555 6_555 + O1 O1 Ti1 39.623(6) 6_545 1_555 6_545 + O1 O1 O1 127.814(13) 7_555 1_555 6_545 + O1 O1 O1 78.603(13) 7_555 1_555 8_555 + O1 O1 O1 130.191327(19) 7_555 1_555 8_445 + O1 O1 O1 130.191327(19) 7_555 1_555 8_455 + O1 O1 O1 78.603(13) 7_555 1_555 8_545 + O1 O1 O1 59.833(12) 7_555 1_555 13_545 + O1 O1 O1 59.833(12) 7_555 1_555 13_555 + O1 O1 Ti1 38.463(11) 7_555 1_555 1_555 + O1 O1 Ti1 99.302(5) 7_555 1_555 6_555 + O1 O1 Ti1 99.302(5) 7_555 1_555 6_545 + O1 O1 O1 127.814(13) 6_555 1_555 7_555 + O1 O1 O1 76.93(2) 6_555 1_555 6_545 + O1 O1 O1 49.808673(19) 6_555 1_555 8_555 + O1 O1 O1 101.397(13) 6_555 1_555 8_445 + O1 O1 O1 49.808673(19) 6_555 1_555 8_455 + O1 O1 O1 101.397(13) 6_555 1_555 8_545 + O1 O1 O1 168.38818(11) 6_555 1_555 13_545 + O1 O1 O1 91.46(2) 6_555 1_555 13_555 + O1 O1 Ti1 141.537(11) 6_555 1_555 1_555 + O1 O1 Ti1 39.623(6) 6_555 1_555 6_555 + O1 O1 Ti1 116.550(15) 6_555 1_555 6_545 + O1 O1 O1 127.814(13) 7_455 1_555 6_555 + O1 O1 O1 76.93(2) 7_455 1_555 7_555 + O1 O1 O1 127.814(13) 7_455 1_555 6_545 + O1 O1 O1 130.191327(19) 7_455 1_555 8_555 + O1 O1 O1 78.603(13) 7_455 1_555 8_445 + O1 O1 O1 78.603(13) 7_455 1_555 8_455 + O1 O1 O1 130.191327(19) 7_455 1_555 8_545 + O1 O1 O1 59.833(12) 7_455 1_555 13_545 + O1 O1 O1 59.833(12) 7_455 1_555 13_555 + O1 O1 Ti1 38.463(11) 7_455 1_555 1_555 + O1 O1 Ti1 99.302(5) 7_455 1_555 6_555 + O1 O1 Ti1 99.302(5) 7_455 1_555 6_545 +####### End powder crystal structure ####### + + +####### Begin powder crystal structure ####### +data_Rutile_100009 +_audit_dataset.id 3eb54f2e-5c48-4748-89f2-6d417efd205c + +_pd_phase.id Rutile_100009 +_pd_phase.name Rutile +_model.id Rutile_100009 +_structure.id Rutile_100009 +_space_group.id Rutile_100009 +_model.structure_id Rutile_100009 +_structure.diffrn_id 450C +_structure.space_group_id Rutile_100009 + +_cell.length_a 4.6130(14) +_cell.length_b 4.6130(14) +_cell.length_c 2.9704(12) +_cell.angle_alpha 90 +_cell.angle_beta 90 +_cell.angle_gamma 90 +_cell.volume 63.21(5) +_cell.formula_units_Z 2 +_chemical_formula.weight 79.8658 +_chemical_formula.sum +;O2 Ti +; +_pd_phase.density_diffrn 4.196(3) +_pd_phase.atten_coef_mu_calc 52.13(4) +_pd_phase.mass_atten_coef_mu_calc 124.239925 +_cell_measurement.theta_min 10 +_cell_measurement.theta_max 55.002982 +_space_group.crystal_system tetragonal +_space_group.name_H-M_alt +;P_42/m_n_m +; +loop_ + _space_group_symop.id + _space_group_symop.operation_xyz + 1 'x, y, z ' + 2 '-x, -y, z ' + 3 '-x+1/2, y+1/2, -z+1/2 ' + 4 '-x+1/2, y+1/2, z+1/2 ' + 5 '-y, -x, -z ' + 6 '-y, -x, z ' + 7 '-y+1/2, x+1/2, -z+1/2 ' + 8 '-y+1/2, x+1/2, z+1/2 ' + 9 'y, x, -z ' + 10 'y, x, z ' + 11 'y+1/2, -x+1/2, -z+1/2 ' + 12 'y+1/2, -x+1/2, z+1/2 ' + 13 'x, y, -z ' + 14 '-x, -y, -z ' + 15 'x+1/2, -y+1/2, -z+1/2 ' + 16 'x+1/2, -y+1/2, z+1/2 ' +loop_ + _atom_site.label + _atom_site.type_symbol + _atom_site.site_symmetry_multiplicity + _atom_site.fract_x + _atom_site.fract_y + _atom_site.fract_z + _atom_site.occupancy + _atom_site.B_iso_or_equiv + Ti1 Ti+4 2 0 0 0 1 1.06(7) + O1 O-2 4 0.30499 0.30499 0 1 2.04(15) +loop_ + _geom_bond_atom_site_label_1 + _geom_bond_atom_site_label_2 + _geom_bond_distance + _geom_bond_site_symmetry_1 + _geom_bond_site_symmetry_2 + Ti1 O1 1.9556(5) 1_555 3_544 + Ti1 O1 1.9556(5) 1_555 11_454 + Ti1 O1 1.9556(5) 1_555 11_455 + Ti1 O1 1.9556(5) 1_555 3_545 + Ti1 O1 1.9897(6) 1_555 1_555 + Ti1 O1 1.9897(6) 1_555 2_555 + Ti1 Ti1 2.9704(12) 1_555 1_554 + Ti1 Ti1 2.9704(12) 1_555 1_556 + O1 Ti1 1.9556(5) 1_555 3_554 + O1 Ti1 1.9556(5) 1_555 3_555 + O1 Ti1 1.9897(6) 1_555 1_555 + O1 O1 2.5444(7) 1_555 2_665 + O1 O1 2.7898(7) 1_555 3_554 + O1 O1 2.7898(7) 1_555 11_554 + O1 O1 2.7898(7) 1_555 11_455 + O1 O1 2.7898(7) 1_555 3_545 + O1 O1 2.7898(7) 1_555 3_555 + O1 O1 2.7898(7) 1_555 11_555 + O1 O1 2.7898(7) 1_555 11_454 + O1 O1 2.7898(7) 1_555 3_544 + O1 O1 2.9704(12) 1_555 1_556 + O1 O1 2.9704(12) 1_555 1_554 + loop_ + _geom_angle_atom_site_label_1 + _geom_angle_atom_site_label_2 + _geom_angle_atom_site_label_3 + _geom_angle + _geom_angle_site_symmetry_1 + _geom_angle_site_symmetry_2 + _geom_angle_site_symmetry_3 + O1 Ti1 O1 81.17(3) 11_454 1_555 3_544 + O1 Ti1 O1 98.83(3) 11_455 1_555 11_454 + O1 Ti1 O1 180.000 11_455 1_555 3_544 + O1 Ti1 O1 81.17(3) 3_545 1_555 11_455 + O1 Ti1 O1 180.00000(16) 3_545 1_555 11_454 + O1 Ti1 O1 98.83(3) 3_545 1_555 3_544 + O1 Ti1 O1 90.0000000000000(19) 1_555 1_555 3_545 + O1 Ti1 O1 90.0000000000000(19) 1_555 1_555 11_455 + O1 Ti1 O1 90.0000000000002(19) 1_555 1_555 11_454 + O1 Ti1 O1 90.000 1_555 1_555 3_544 + O1 Ti1 O1 180.000 2_555 1_555 1_555 + O1 Ti1 O1 90.000 2_555 1_555 3_545 + O1 Ti1 O1 90.000 2_555 1_555 11_455 + O1 Ti1 O1 90.000 2_555 1_555 11_454 + O1 Ti1 O1 90.000 2_555 1_555 3_544 + Ti1 Ti1 O1 90.000 1_554 1_555 2_555 + Ti1 Ti1 O1 90.000 1_554 1_555 1_555 + Ti1 Ti1 O1 139.417(14) 1_554 1_555 3_545 + Ti1 Ti1 O1 139.417(14) 1_554 1_555 11_455 + Ti1 Ti1 O1 40.583(14) 1_554 1_555 11_454 + Ti1 Ti1 O1 40.583(14) 1_554 1_555 3_544 + Ti1 Ti1 Ti1 180.000 1_556 1_555 1_554 + Ti1 Ti1 O1 90.000 1_556 1_555 2_555 + Ti1 Ti1 O1 90.000 1_556 1_555 1_555 + Ti1 Ti1 O1 40.583(14) 1_556 1_555 3_545 + Ti1 Ti1 O1 40.583(14) 1_556 1_555 11_455 + Ti1 Ti1 O1 139.417(14) 1_556 1_555 11_454 + Ti1 Ti1 O1 139.417(14) 1_556 1_555 3_544 + Ti1 O1 Ti1 98.83(3) 3_555 1_555 3_554 + Ti1 O1 Ti1 130.583(14) 1_555 1_555 3_555 + Ti1 O1 Ti1 130.583(14) 1_555 1_555 3_554 + O1 O1 Ti1 180.000 2_665 1_555 1_555 + O1 O1 Ti1 49.417(14) 2_665 1_555 3_555 + O1 O1 Ti1 49.417(14) 2_665 1_555 3_554 + O1 O1 O1 62.870(4) 3_554 1_555 2_665 + O1 O1 Ti1 117.130(4) 3_554 1_555 1_555 + O1 O1 Ti1 96.18(2) 3_554 1_555 3_555 + O1 O1 Ti1 45.496(8) 3_554 1_555 3_554 + O1 O1 O1 90.991(17) 11_554 1_555 3_554 + O1 O1 O1 62.870(4) 11_554 1_555 2_665 + O1 O1 Ti1 117.130(4) 11_554 1_555 1_555 + O1 O1 Ti1 96.18(2) 11_554 1_555 3_555 + O1 O1 Ti1 45.496(8) 11_554 1_555 3_554 + O1 O1 O1 159.045(3) 11_455 1_555 11_554 + O1 O1 O1 106.463(12) 11_455 1_555 3_554 + O1 O1 O1 135.496(8) 11_455 1_555 2_665 + O1 O1 Ti1 44.504(8) 11_455 1_555 1_555 + O1 O1 Ti1 93.42(3) 11_455 1_555 3_555 + O1 O1 Ti1 150.259(4) 11_455 1_555 3_554 + O1 O1 O1 54.261(8) 3_545 1_555 11_455 + O1 O1 O1 106.463(12) 3_545 1_555 11_554 + O1 O1 O1 159.045(3) 3_545 1_555 3_554 + O1 O1 O1 135.496(8) 3_545 1_555 2_665 + O1 O1 Ti1 44.504(8) 3_545 1_555 1_555 + O1 O1 Ti1 93.42(3) 3_545 1_555 3_555 + O1 O1 Ti1 150.259(4) 3_545 1_555 3_554 + O1 O1 O1 111.53(2) 3_555 1_555 3_545 + O1 O1 O1 73.537(12) 3_555 1_555 11_455 + O1 O1 O1 125.739(8) 3_555 1_555 11_554 + O1 O1 O1 64.33(3) 3_555 1_555 3_554 + O1 O1 O1 62.870(4) 3_555 1_555 2_665 + O1 O1 Ti1 117.130(4) 3_555 1_555 1_555 + O1 O1 Ti1 45.496(8) 3_555 1_555 3_555 + O1 O1 Ti1 96.18(2) 3_555 1_555 3_554 + O1 O1 O1 90.991(17) 11_555 1_555 3_555 + O1 O1 O1 73.537(12) 11_555 1_555 3_545 + O1 O1 O1 111.53(2) 11_555 1_555 11_455 + O1 O1 O1 64.33(3) 11_555 1_555 11_554 + O1 O1 O1 125.739(8) 11_555 1_555 3_554 + O1 O1 O1 62.870(4) 11_555 1_555 2_665 + O1 O1 Ti1 117.130(4) 11_555 1_555 1_555 + O1 O1 Ti1 45.496(8) 11_555 1_555 3_555 + O1 O1 Ti1 96.18(2) 11_555 1_555 3_554 + O1 O1 O1 159.045(3) 11_454 1_555 11_555 + O1 O1 O1 106.463(12) 11_454 1_555 3_555 + O1 O1 O1 89.009(17) 11_454 1_555 3_545 + O1 O1 O1 64.33(3) 11_454 1_555 11_455 + O1 O1 O1 111.53(2) 11_454 1_555 11_554 + O1 O1 O1 73.537(12) 11_454 1_555 3_554 + O1 O1 O1 135.496(8) 11_454 1_555 2_665 + O1 O1 Ti1 44.504(8) 11_454 1_555 1_555 + O1 O1 Ti1 150.259(4) 11_454 1_555 3_555 + O1 O1 Ti1 93.42(3) 11_454 1_555 3_554 + O1 O1 O1 54.261(8) 3_544 1_555 11_454 + O1 O1 O1 106.463(12) 3_544 1_555 11_555 + O1 O1 O1 159.045(3) 3_544 1_555 3_555 + O1 O1 O1 64.33(3) 3_544 1_555 3_545 + O1 O1 O1 89.009(17) 3_544 1_555 11_455 + O1 O1 O1 73.537(12) 3_544 1_555 11_554 + O1 O1 O1 111.53(2) 3_544 1_555 3_554 + O1 O1 O1 135.496(8) 3_544 1_555 2_665 + O1 O1 Ti1 44.504(8) 3_544 1_555 1_555 + O1 O1 Ti1 150.259(4) 3_544 1_555 3_555 + O1 O1 Ti1 93.42(3) 3_544 1_555 3_554 + O1 O1 O1 122.165(13) 1_556 1_555 3_544 + O1 O1 O1 122.165(13) 1_556 1_555 11_454 + O1 O1 O1 57.835(13) 1_556 1_555 11_555 + O1 O1 O1 57.835(13) 1_556 1_555 3_555 + O1 O1 O1 57.835(13) 1_556 1_555 3_545 + O1 O1 O1 57.835(13) 1_556 1_555 11_455 + O1 O1 O1 122.165(13) 1_556 1_555 11_554 + O1 O1 O1 122.165(13) 1_556 1_555 3_554 + O1 O1 O1 90.000 1_556 1_555 2_665 + O1 O1 Ti1 90.000 1_556 1_555 1_555 + O1 O1 Ti1 40.583(14) 1_556 1_555 3_555 + O1 O1 Ti1 139.417(14) 1_556 1_555 3_554 + O1 O1 O1 180.000 1_554 1_555 1_556 + O1 O1 O1 57.835(13) 1_554 1_555 3_544 + O1 O1 O1 57.835(13) 1_554 1_555 11_454 + O1 O1 O1 122.165(13) 1_554 1_555 11_555 + O1 O1 O1 122.165(13) 1_554 1_555 3_555 + O1 O1 O1 122.165(13) 1_554 1_555 3_545 + O1 O1 O1 122.165(13) 1_554 1_555 11_455 + O1 O1 O1 57.835(13) 1_554 1_555 11_554 + O1 O1 O1 57.835(13) 1_554 1_555 3_554 + O1 O1 O1 90.000 1_554 1_555 2_665 + O1 O1 Ti1 90.000 1_554 1_555 1_555 + O1 O1 Ti1 139.417(14) 1_554 1_555 3_555 + O1 O1 Ti1 40.583(14) 1_554 1_555 3_554 +####### End powder crystal structure ####### + + +####### Begin phase and diffractogram information ####### +data_Anatase_100009_degaussa_raw_10 +_audit_dataset.id 3eb54f2e-5c48-4748-89f2-6d417efd205c +_pd_phase.id Anatase_100009 +_pd_diffractogram.id degaussa_raw_10 +_pd_phase_mass.percent 87.0(4) +loop_ +_refln.id +_refln.index_h +_refln.index_k +_refln.index_l +_refln.d_spacing +_refln.wavelength_id +_refln.F_squared_calc +_refln.F_squared_meas +004 0 0 4 2.388804 0 5.141301 5.004719 +008 0 0 8 1.194402 0 0.636003 0.616244 +101 1 0 1 3.527247 0 10.574423 10.693908 +103 1 0 3 2.439768 0 1.382016 1.364287 +105 1 0 5 1.706873 0 9.432076 9.308829 +107 1 0 7 1.284478 0 0.769223 0.758489 +109 1 0 9 1.022439 0 2.360758 2.729196 +112 1 1 2 2.339811 0 1.756931 1.766035 +116 1 1 6 1.369551 0 5.546676 6.119188 +200 2 0 0 1.897650 0 11.696210 11.728772 +202 2 0 2 1.763624 0 0.000000 0.000000 +204 2 0 4 1.485871 0 9.985639 11.220718 +206 2 0 6 1.219884 0 0.000000 0.000000 +208 2 0 8 1.010842 0 1.853630 2.155210 +211 2 1 1 1.671150 0 9.992308 10.114636 +213 2 1 3 1.497899 0 2.601167 2.954883 +215 2 1 5 1.269045 0 9.868454 10.201730 +217 2 1 7 1.063711 0 1.245718 1.352107 +220 2 2 0 1.341841 0 5.770701 6.018611 +224 2 2 4 1.169905 0 5.882398 5.754509 +301 3 0 1 1.254156 0 2.896021 2.911713 +303 3 0 3 1.175749 0 0.984714 0.932439 +305 3 0 5 1.054896 0 3.024920 3.359349 +312 3 1 2 1.164013 0 3.197047 3.121048 +314 3 1 4 1.072434 0 0.000000 0.000000 +316 3 1 6 0.958472 0 5.023235 5.130984 +321 3 2 1 1.046297 0 3.767708 4.053564 +323 3 2 3 0.999460 0 1.491870 1.769976 +400 4 0 0 0.948825 0 2.262790 2.211101 +loop_ +_pd_calc_component.point_id +_pd_calc_component.intensity_net + 0 0.720709 + 1 0.724562 + 2 0.728447 + 3 0.732363 + 4 0.736312 + 5 0.740292 + 6 0.744305 + 7 0.748351 + 8 0.752430 + 9 0.756543 + 10 0.760690 + 11 0.764871 + 12 0.769088 + 13 0.773339 + 14 0.777626 + 15 0.781949 + 16 0.786308 + 17 0.790704 + 18 0.795138 + 19 0.799609 + 20 0.804118 + 21 0.808666 + 22 0.813253 + 23 0.817879 + 24 0.822546 + 25 0.827254 + 26 0.832005 + 27 0.836799 + 28 0.841638 + 29 0.846526 + 30 0.851467 + 31 0.856465 + 32 0.861530 + 33 0.866673 + 34 0.871910 + 35 0.877262 + 36 0.882753 + 37 0.888402 + 38 0.894188 + 39 0.899987 + 40 0.905618 + 41 0.911095 + 42 0.916572 + 43 0.922095 + 44 0.927668 + 45 0.933293 + 46 0.938969 + 47 0.944697 + 48 0.950478 + 49 0.956313 + 50 0.962203 + 51 0.968147 + 52 0.974147 + 53 0.980203 + 54 0.986317 + 55 0.992488 + 56 0.998718 + 57 1.005007 + 58 1.011356 + 59 1.017766 + 60 1.024238 + 61 1.030771 + 62 1.037369 + 63 1.044030 + 64 1.050756 + 65 1.057547 + 66 1.064406 + 67 1.071331 + 68 1.078325 + 69 1.085388 + 70 1.092521 + 71 1.099726 + 72 1.107002 + 73 1.114351 + 74 1.121775 + 75 1.129273 + 76 1.136847 + 77 1.144498 + 78 1.152227 + 79 1.160036 + 80 1.167924 + 81 1.175894 + 82 1.183946 + 83 1.192082 + 84 1.200303 + 85 1.208609 + 86 1.217003 + 87 1.225485 + 88 1.234056 + 89 1.242718 + 90 1.251473 + 91 1.260321 + 92 1.269264 + 93 1.278302 + 94 1.287439 + 95 1.296674 + 96 1.306010 + 97 1.315447 + 98 1.324988 + 99 1.334634 + 100 1.344386 + 101 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0.052632 14.951092 13.720933 + 6284 109.606698 109.553968 17.000000 0.058824 14.929678 13.732087 + 6285 109.620957 109.568237 16.000000 0.062500 14.909567 13.743259 + 6286 109.635217 109.582505 11.000000 0.090909 14.890704 13.754451 + 6287 109.649476 109.596774 19.000000 0.052632 14.873035 13.765662 + 6288 109.663736 109.611043 15.000000 0.066667 14.856507 13.776892 + 6289 109.677995 109.625312 15.000000 0.066667 14.841065 13.788142 + 6290 109.692255 109.639581 22.000000 0.045455 14.826661 13.799410 + 6291 109.706514 109.653849 18.000000 0.055556 14.813250 13.810698 + 6292 109.720774 109.668118 14.000000 0.071429 14.800815 13.822004 + 6293 109.735033 109.682387 15.000000 0.066667 14.789323 13.833330 + 6294 109.749293 109.696656 17.000000 0.058824 14.778712 13.844676 + 6295 109.763552 109.710925 13.000000 0.076923 14.768930 13.856040 + 6296 109.777812 109.725193 16.000000 0.062500 14.759938 13.867424 + 6297 109.792071 109.739462 9.000000 0.111111 14.751698 13.878827 + 6298 109.806331 109.753731 12.000000 0.083333 14.744199 13.890249 + 6299 109.820590 109.768000 8.000000 0.125000 14.737453 13.901691 + 6300 109.834850 109.782269 14.000000 0.071429 14.731425 13.913152 + 6301 109.849109 109.796538 9.000000 0.111111 14.726047 13.924632 + 6302 109.863369 109.810806 15.000000 0.066667 14.721284 13.936132 + 6303 109.877628 109.825075 13.000000 0.076923 14.717107 13.947651 + 6304 109.891888 109.839344 15.000000 0.066667 14.713489 13.959189 + 6305 109.906147 109.853613 14.000000 0.071429 14.710404 13.970747 + 6306 109.920407 109.867882 11.000000 0.090909 14.707829 13.982324 + 6307 109.934666 109.882150 15.000000 0.066667 14.705742 13.993921 + 6308 109.948926 109.896419 14.000000 0.071429 14.704121 14.005537 + 6309 109.963185 109.910688 15.000000 0.066667 14.702946 14.017172 + 6310 109.977445 109.924957 17.000000 0.058824 14.702198 14.028827 + 6311 109.991704 109.939226 13.000000 0.076923 14.701858 14.040502 + 6312 110.005964 109.953495 14.000000 0.071429 14.701909 14.052196 +####### End powder diffraction data ####### + + +####### Begin wavelength information ####### +data_degaussa_raw_11_wavelength +_audit_dataset.id 3eb54f2e-5c48-4748-89f2-6d417efd205c +_diffrn_radiation.id big_tube +_diffrn_radiation.probe x-ray +loop_ +_diffrn_radiation_wavelength.id +_diffrn_radiation_wavelength.wt +_diffrn_radiation_wavelength.value +0 0.5691000 1.5405960 +1 0.0159000 1.5347530 +2 0.0762000 1.5410580 +3 0.2517000 1.5444100 +4 0.0871000 1.5447210 +_diffrn_source.current 40 +_diffrn_source.device tube +_diffrn_source.power 1600 +_diffrn_source.voltage 40 +_diffrn_source.target Cu +####### End wavelength information ####### + +####### Begin instrument information ####### +data_degaussa_raw_11_instrument +_audit_dataset.id 3eb54f2e-5c48-4748-89f2-6d417efd205c +_pd_instr.id INST +_pd_instr.radiation_id big_tube +_pd_instr.cons_illum_flag no +_pd_instr.divg_eq_mono_spec 0.6 +_pd_instr.detector_circle_radius 250 +_pd_instr.geometry Bragg-Brentano +_pd_instr.soller_ax_mono_spec 4 + +_pd_instr_detector.id A +_pd_instr_detector.instr_id INST +_pd_instr.divg_eq_spec_detc 6.84 +_pd_instr.soller_ax_spec_detc 4 +####### End instrument information ####### + +####### Begin preferred orientation information ####### +data_Rutile_110010_degaussa_raw_11_preferred_orientation +_audit_dataset.id 3eb54f2e-5c48-4748-89f2-6d417efd205c +_pd_phase.id Rutile_110010 +_pd_diffractogram.id degaussa_raw_11 +_pd_pref_orient.geom srefln +loop_ +_pd_pref_orient_March_Dollase.id +_pd_pref_orient_March_Dollase.hkl +_pd_pref_orient_March_Dollase.r +0 [ 1 1 0 ] 0.99(3) +####### End preferred orientation information ####### + +####### Begin powder crystal structure ####### +data_Anatase_110010 +_audit_dataset.id 3eb54f2e-5c48-4748-89f2-6d417efd205c + +_pd_phase.id Anatase_110010 +_pd_phase.name Anatase +_model.id Anatase_110010 +_structure.id ana_STR__11 +_space_group.id I_41/a_m_d_S +_model.structure_id ana_STR__11 +_structure.diffrn_id 500C +_structure.space_group_id I_41/a_m_d_S + +_cell.length_a 3.7958(9) +_cell.length_b 3.7958(9) +_cell.length_c 9.557(2) +_cell.angle_alpha 90 +_cell.angle_beta 90 +_cell.angle_gamma 90 +_cell.volume 137.71(7) +_cell.formula_units_Z 2 +_chemical_formula.weight 159.7316 +_chemical_formula.sum +;O2 Ti +; +_pd_phase.density_diffrn 3.852(2) +_pd_phase.atten_coef_mu_calc 47.86(3) +_pd_phase.mass_atten_coef_mu_calc 124.239925 +_cell_measurement.theta_min 10 +_cell_measurement.theta_max 55.002982 +_space_group.crystal_system tetragonal +_space_group.name_H-M_alt +;I_41/a_m_d_S +; +loop_ + _space_group_symop.id + _space_group_symop.operation_xyz + 1 'x, y, z ' + 2 '-x, y, z ' + 3 '-x+1/2, -y+1/2, z+1/2 ' + 4 '-x+1/2, y, -z-1/4 ' + 5 '-y, -x, -z ' + 6 '-y, x+1/2, z+1/4 ' + 7 '-y+1/2, -x, z-1/4 ' + 8 '-y+1/2, x+1/2, -z+1/2 ' + 9 'y, -x, -z ' + 10 'y, x+1/2, z+1/4 ' + 11 'y+1/2, -x, z-1/4 ' + 12 'y+1/2, x+1/2, -z+1/2 ' + 13 'x, -y+1/2, -z+1/4 ' + 14 '-x, -y+1/2, -z+1/4 ' + 15 'x+1/2, -y+1/2, z+1/2 ' + 16 'x+1/2, y, -z-1/4 ' + 17 'x+1/2, y+1/2, z+1/2 ' + 18 '-x+1/2, y+1/2, z+1/2 ' + 19 '-x, -y, z ' + 20 '-x, y+1/2, -z+1/4 ' + 21 '-y+1/2, -x+1/2, -z+1/2 ' + 22 '-y+1/2, x, z-1/4 ' + 23 '-y, -x+1/2, z+1/4 ' + 24 '-y, x, -z ' + 25 'y+1/2, -x+1/2, -z+1/2 ' + 26 'y+1/2, x, z-1/4 ' + 27 'y, -x+1/2, z+1/4 ' + 28 'y, x, -z ' + 29 'x+1/2, -y, -z-1/4 ' + 30 '-x+1/2, -y, -z-1/4 ' + 31 'x, -y, z ' + 32 'x, y+1/2, -z+1/4 ' +loop_ + _atom_site.label + _atom_site.type_symbol + _atom_site.site_symmetry_multiplicity + _atom_site.fract_x + _atom_site.fract_y + _atom_site.fract_z + _atom_site.occupancy + _atom_site.B_iso_or_equiv + Ti1 Ti+4 4 0 0 0 1 1.06(7) + O1 O-2 8 0 0 0.2081 1 1.65(15) +loop_ + _geom_bond_atom_site_label_1 + _geom_bond_atom_site_label_2 + _geom_bond_distance + _geom_bond_site_symmetry_1 + _geom_bond_site_symmetry_2 + Ti1 O1 1.9397(4) 1_555 13_545 + Ti1 O1 1.9397(4) 1_555 7_555 + Ti1 O1 1.9397(4) 1_555 13_555 + Ti1 O1 1.9397(4) 1_555 7_455 + Ti1 O1 1.9889(5) 1_555 5_555 + Ti1 O1 1.9889(5) 1_555 1_555 + Ti1 Ti1 3.0514(5) 1_555 6_545 + Ti1 Ti1 3.0514(5) 1_555 4_555 + Ti1 Ti1 3.0514(5) 1_555 6_555 + Ti1 Ti1 3.0514(5) 1_555 4_455 + O1 Ti1 1.9397(4) 1_555 6_545 + O1 Ti1 1.9397(4) 1_555 6_555 + O1 Ti1 1.9889(5) 1_555 1_555 + O1 O1 2.4749(4) 1_555 13_555 + O1 O1 2.4749(4) 1_555 13_545 + O1 O1 2.8010(6) 1_555 8_545 + O1 O1 2.8010(6) 1_555 8_455 + O1 O1 2.8010(6) 1_555 8_445 + O1 O1 2.8010(6) 1_555 8_555 + O1 O1 3.0514(5) 1_555 6_545 + O1 O1 3.0514(5) 1_555 7_555 + O1 O1 3.0514(5) 1_555 6_555 + O1 O1 3.0514(5) 1_555 7_455 + loop_ + _geom_angle_atom_site_label_1 + _geom_angle_atom_site_label_2 + _geom_angle_atom_site_label_3 + _geom_angle + _geom_angle_site_symmetry_1 + _geom_angle_site_symmetry_2 + _geom_angle_site_symmetry_3 + O1 Ti1 O1 92.4428(16) 7_555 1_555 13_545 + O1 Ti1 O1 92.4428(16) 13_555 1_555 7_555 + O1 Ti1 O1 156.171(8) 13_555 1_555 13_545 + O1 Ti1 O1 92.4428(16) 7_455 1_555 13_555 + O1 Ti1 O1 156.171(8) 7_455 1_555 7_555 + O1 Ti1 O1 92.4428(16) 7_455 1_555 13_545 + O1 Ti1 O1 78.086(4) 5_555 1_555 7_455 + O1 Ti1 O1 101.914(4) 5_555 1_555 13_555 + O1 Ti1 O1 78.086(4) 5_555 1_555 7_555 + O1 Ti1 O1 101.914(4) 5_555 1_555 13_545 + O1 Ti1 O1 180.000 1_555 1_555 5_555 + O1 Ti1 O1 101.914(4) 1_555 1_555 7_455 + O1 Ti1 O1 78.086(4) 1_555 1_555 13_555 + O1 Ti1 O1 101.914(4) 1_555 1_555 7_555 + O1 Ti1 O1 78.086(4) 1_555 1_555 13_545 + Ti1 Ti1 O1 38.461(10) 6_545 1_555 1_555 + Ti1 Ti1 O1 141.539(10) 6_545 1_555 5_555 + Ti1 Ti1 O1 99.303(4) 6_545 1_555 7_455 + Ti1 Ti1 O1 116.547(14) 6_545 1_555 13_555 + Ti1 Ti1 O1 99.303(4) 6_545 1_555 7_555 + Ti1 Ti1 O1 39.624(6) 6_545 1_555 13_545 + Ti1 Ti1 Ti1 127.817(12) 4_555 1_555 6_545 + Ti1 Ti1 O1 141.539(10) 4_555 1_555 1_555 + Ti1 Ti1 O1 38.461(10) 4_555 1_555 5_555 + Ti1 Ti1 O1 116.547(14) 4_555 1_555 7_455 + Ti1 Ti1 O1 99.303(4) 4_555 1_555 13_555 + Ti1 Ti1 O1 39.624(6) 4_555 1_555 7_555 + Ti1 Ti1 O1 99.303(4) 4_555 1_555 13_545 + Ti1 Ti1 Ti1 127.817(12) 6_555 1_555 4_555 + Ti1 Ti1 Ti1 76.922(19) 6_555 1_555 6_545 + Ti1 Ti1 O1 38.461(10) 6_555 1_555 1_555 + Ti1 Ti1 O1 141.539(10) 6_555 1_555 5_555 + Ti1 Ti1 O1 99.303(4) 6_555 1_555 7_455 + Ti1 Ti1 O1 39.624(6) 6_555 1_555 13_555 + Ti1 Ti1 O1 99.303(4) 6_555 1_555 7_555 + Ti1 Ti1 O1 116.547(14) 6_555 1_555 13_545 + Ti1 Ti1 Ti1 127.817(12) 4_455 1_555 6_555 + Ti1 Ti1 Ti1 76.922(19) 4_455 1_555 4_555 + Ti1 Ti1 Ti1 127.817(12) 4_455 1_555 6_545 + Ti1 Ti1 O1 141.539(10) 4_455 1_555 1_555 + Ti1 Ti1 O1 38.461(10) 4_455 1_555 5_555 + Ti1 Ti1 O1 39.624(6) 4_455 1_555 7_455 + Ti1 Ti1 O1 99.303(4) 4_455 1_555 13_555 + Ti1 Ti1 O1 116.547(14) 4_455 1_555 7_555 + Ti1 Ti1 O1 99.303(4) 4_455 1_555 13_545 + Ti1 O1 Ti1 156.171(8) 6_555 1_555 6_545 + Ti1 O1 Ti1 101.914(4) 1_555 1_555 6_555 + Ti1 O1 Ti1 101.914(4) 1_555 1_555 6_545 + O1 O1 Ti1 50.073(10) 13_555 1_555 1_555 + O1 O1 Ti1 51.842(14) 13_555 1_555 6_555 + O1 O1 Ti1 151.987(6) 13_555 1_555 6_545 + O1 O1 O1 100.146(19) 13_545 1_555 13_555 + O1 O1 Ti1 50.073(10) 13_545 1_555 1_555 + O1 O1 Ti1 151.987(6) 13_545 1_555 6_555 + O1 O1 Ti1 51.842(14) 13_545 1_555 6_545 + O1 O1 O1 70.361(11) 8_545 1_555 13_545 + O1 O1 O1 134.6787(6) 8_545 1_555 13_555 + O1 O1 Ti1 106.615(5) 8_545 1_555 1_555 + O1 O1 Ti1 127.154(5) 8_545 1_555 6_555 + O1 O1 Ti1 43.7786(8) 8_545 1_555 6_545 + O1 O1 O1 146.770(11) 8_455 1_555 8_545 + O1 O1 O1 134.6787(6) 8_455 1_555 13_545 + O1 O1 O1 70.361(11) 8_455 1_555 13_555 + O1 O1 Ti1 106.615(5) 8_455 1_555 1_555 + O1 O1 Ti1 43.7786(8) 8_455 1_555 6_555 + O1 O1 Ti1 127.154(5) 8_455 1_555 6_545 + O1 O1 O1 85.310(3) 8_445 1_555 8_455 + O1 O1 O1 85.310(3) 8_445 1_555 8_545 + O1 O1 O1 70.361(11) 8_445 1_555 13_545 + O1 O1 O1 134.6787(6) 8_445 1_555 13_555 + O1 O1 Ti1 106.615(5) 8_445 1_555 1_555 + O1 O1 Ti1 127.154(5) 8_445 1_555 6_555 + O1 O1 Ti1 43.7786(8) 8_445 1_555 6_545 + O1 O1 O1 146.770(11) 8_555 1_555 8_445 + O1 O1 O1 85.310(3) 8_555 1_555 8_455 + O1 O1 O1 85.310(3) 8_555 1_555 8_545 + O1 O1 O1 134.6787(6) 8_555 1_555 13_545 + O1 O1 O1 70.361(11) 8_555 1_555 13_555 + O1 O1 Ti1 106.615(5) 8_555 1_555 1_555 + O1 O1 Ti1 43.7786(8) 8_555 1_555 6_555 + O1 O1 Ti1 127.154(5) 8_555 1_555 6_545 + O1 O1 O1 101.394(12) 6_545 1_555 8_555 + O1 O1 O1 49.808677(17) 6_545 1_555 8_445 + O1 O1 O1 101.394(12) 6_545 1_555 8_455 + O1 O1 O1 49.808677(17) 6_545 1_555 8_545 + O1 O1 O1 91.466(19) 6_545 1_555 13_545 + O1 O1 O1 168.38820(10) 6_545 1_555 13_555 + O1 O1 Ti1 141.539(10) 6_545 1_555 1_555 + O1 O1 Ti1 116.547(14) 6_545 1_555 6_555 + O1 O1 Ti1 39.624(6) 6_545 1_555 6_545 + O1 O1 O1 127.817(12) 7_555 1_555 6_545 + O1 O1 O1 78.606(12) 7_555 1_555 8_555 + O1 O1 O1 130.191323(17) 7_555 1_555 8_445 + O1 O1 O1 130.191323(17) 7_555 1_555 8_455 + O1 O1 O1 78.606(12) 7_555 1_555 8_545 + O1 O1 O1 59.831(11) 7_555 1_555 13_545 + O1 O1 O1 59.831(11) 7_555 1_555 13_555 + O1 O1 Ti1 38.461(10) 7_555 1_555 1_555 + O1 O1 Ti1 99.303(4) 7_555 1_555 6_555 + O1 O1 Ti1 99.303(4) 7_555 1_555 6_545 + O1 O1 O1 127.817(12) 6_555 1_555 7_555 + O1 O1 O1 76.922(19) 6_555 1_555 6_545 + O1 O1 O1 49.808677(17) 6_555 1_555 8_555 + O1 O1 O1 101.394(12) 6_555 1_555 8_445 + O1 O1 O1 49.808677(17) 6_555 1_555 8_455 + O1 O1 O1 101.394(12) 6_555 1_555 8_545 + O1 O1 O1 168.38820(10) 6_555 1_555 13_545 + O1 O1 O1 91.466(19) 6_555 1_555 13_555 + O1 O1 Ti1 141.539(10) 6_555 1_555 1_555 + O1 O1 Ti1 39.624(6) 6_555 1_555 6_555 + O1 O1 Ti1 116.547(14) 6_555 1_555 6_545 + O1 O1 O1 127.817(12) 7_455 1_555 6_555 + O1 O1 O1 76.922(19) 7_455 1_555 7_555 + O1 O1 O1 127.817(12) 7_455 1_555 6_545 + O1 O1 O1 130.191323(17) 7_455 1_555 8_555 + O1 O1 O1 78.606(12) 7_455 1_555 8_445 + O1 O1 O1 78.606(12) 7_455 1_555 8_455 + O1 O1 O1 130.191323(17) 7_455 1_555 8_545 + O1 O1 O1 59.831(11) 7_455 1_555 13_545 + O1 O1 O1 59.831(11) 7_455 1_555 13_555 + O1 O1 Ti1 38.461(10) 7_455 1_555 1_555 + O1 O1 Ti1 99.303(4) 7_455 1_555 6_555 + O1 O1 Ti1 99.303(4) 7_455 1_555 6_545 +####### End powder crystal structure ####### + + +####### Begin powder crystal structure ####### +data_Rutile_110010 +_audit_dataset.id 3eb54f2e-5c48-4748-89f2-6d417efd205c + +_pd_phase.id Rutile_110010 +_pd_phase.name Rutile +_model.id Rutile_110010 +_structure.id Rutile_110010 +_space_group.id Rutile_110010 +_model.structure_id Rutile_110010 +_structure.diffrn_id 500C +_structure.space_group_id Rutile_110010 + +_cell.length_a 4.6132(13) +_cell.length_b 4.6132(13) +_cell.length_c 2.9742(12) +_cell.angle_alpha 90 +_cell.angle_beta 90 +_cell.angle_gamma 90 +_cell.volume 63.30(4) +_cell.formula_units_Z 2 +_chemical_formula.weight 79.8658 +_chemical_formula.sum +;O2 Ti +; +_pd_phase.density_diffrn 4.190(3) +_pd_phase.atten_coef_mu_calc 52.06(4) +_pd_phase.mass_atten_coef_mu_calc 124.239925 +_cell_measurement.theta_min 10 +_cell_measurement.theta_max 55.002982 +_space_group.crystal_system tetragonal +_space_group.name_H-M_alt +;P_42/m_n_m +; +loop_ + _space_group_symop.id + _space_group_symop.operation_xyz + 1 'x, y, z ' + 2 '-x, -y, z ' + 3 '-x+1/2, y+1/2, -z+1/2 ' + 4 '-x+1/2, y+1/2, z+1/2 ' + 5 '-y, -x, -z ' + 6 '-y, -x, z ' + 7 '-y+1/2, x+1/2, -z+1/2 ' + 8 '-y+1/2, x+1/2, z+1/2 ' + 9 'y, x, -z ' + 10 'y, x, z ' + 11 'y+1/2, -x+1/2, -z+1/2 ' + 12 'y+1/2, -x+1/2, z+1/2 ' + 13 'x, y, -z ' + 14 '-x, -y, -z ' + 15 'x+1/2, -y+1/2, -z+1/2 ' + 16 'x+1/2, -y+1/2, z+1/2 ' +loop_ + _atom_site.label + _atom_site.type_symbol + _atom_site.site_symmetry_multiplicity + _atom_site.fract_x + _atom_site.fract_y + _atom_site.fract_z + _atom_site.occupancy + _atom_site.B_iso_or_equiv + Ti1 Ti+4 2 0 0 0 1 1.06(7) + O1 O-2 4 0.30499 0.30499 0 1 1.65(15) +loop_ + _geom_bond_atom_site_label_1 + _geom_bond_atom_site_label_2 + _geom_bond_distance + _geom_bond_site_symmetry_1 + _geom_bond_site_symmetry_2 + Ti1 O1 1.9571(5) 1_555 3_544 + Ti1 O1 1.9571(5) 1_555 11_454 + Ti1 O1 1.9571(5) 1_555 3_545 + Ti1 O1 1.9571(5) 1_555 11_455 + Ti1 O1 1.9898(5) 1_555 1_555 + Ti1 O1 1.9898(5) 1_555 2_555 + Ti1 Ti1 2.9742(12) 1_555 1_554 + Ti1 Ti1 2.9742(12) 1_555 1_556 + O1 Ti1 1.9571(5) 1_555 3_554 + O1 Ti1 1.9571(5) 1_555 3_555 + O1 Ti1 1.9898(5) 1_555 1_555 + O1 O1 2.5445(7) 1_555 2_665 + O1 O1 2.7909(6) 1_555 3_554 + O1 O1 2.7909(6) 1_555 11_554 + O1 O1 2.7909(6) 1_555 3_545 + O1 O1 2.7909(6) 1_555 11_455 + O1 O1 2.7909(6) 1_555 3_555 + O1 O1 2.7909(6) 1_555 11_555 + O1 O1 2.7909(6) 1_555 3_544 + O1 O1 2.7909(6) 1_555 11_454 + O1 O1 2.9742(12) 1_555 1_556 + O1 O1 2.9742(12) 1_555 1_554 + loop_ + _geom_angle_atom_site_label_1 + _geom_angle_atom_site_label_2 + _geom_angle_atom_site_label_3 + _geom_angle + _geom_angle_site_symmetry_1 + _geom_angle_site_symmetry_2 + _geom_angle_site_symmetry_3 + O1 Ti1 O1 81.10(3) 11_454 1_555 3_544 + O1 Ti1 O1 180.000 3_545 1_555 11_454 + O1 Ti1 O1 98.90(3) 3_545 1_555 3_544 + O1 Ti1 O1 81.10(3) 11_455 1_555 3_545 + O1 Ti1 O1 98.90(3) 11_455 1_555 11_454 + O1 Ti1 O1 180.000 11_455 1_555 3_544 + O1 Ti1 O1 90.000 1_555 1_555 11_455 + O1 Ti1 O1 90.000 1_555 1_555 3_545 + O1 Ti1 O1 90.000 1_555 1_555 11_454 + O1 Ti1 O1 90.000 1_555 1_555 3_544 + O1 Ti1 O1 180.000 2_555 1_555 1_555 + O1 Ti1 O1 90.000 2_555 1_555 11_455 + O1 Ti1 O1 90.000 2_555 1_555 3_545 + O1 Ti1 O1 90.000 2_555 1_555 11_454 + O1 Ti1 O1 90.000 2_555 1_555 3_544 + Ti1 Ti1 O1 90.000 1_554 1_555 2_555 + Ti1 Ti1 O1 90.000 1_554 1_555 1_555 + Ti1 Ti1 O1 139.452(14) 1_554 1_555 11_455 + Ti1 Ti1 O1 139.452(14) 1_554 1_555 3_545 + Ti1 Ti1 O1 40.548(14) 1_554 1_555 11_454 + Ti1 Ti1 O1 40.548(14) 1_554 1_555 3_544 + Ti1 Ti1 Ti1 180.000 1_556 1_555 1_554 + Ti1 Ti1 O1 90.000 1_556 1_555 2_555 + Ti1 Ti1 O1 90.000 1_556 1_555 1_555 + Ti1 Ti1 O1 40.548(14) 1_556 1_555 11_455 + Ti1 Ti1 O1 40.548(14) 1_556 1_555 3_545 + Ti1 Ti1 O1 139.452(14) 1_556 1_555 11_454 + Ti1 Ti1 O1 139.452(14) 1_556 1_555 3_544 + Ti1 O1 Ti1 98.90(3) 3_555 1_555 3_554 + Ti1 O1 Ti1 130.548(14) 1_555 1_555 3_555 + Ti1 O1 Ti1 130.548(14) 1_555 1_555 3_554 + O1 O1 Ti1 180.000 2_665 1_555 1_555 + O1 O1 Ti1 49.452(14) 2_665 1_555 3_555 + O1 O1 Ti1 49.452(14) 2_665 1_555 3_554 + O1 O1 O1 62.880(4) 3_554 1_555 2_665 + O1 O1 Ti1 117.120(4) 3_554 1_555 1_555 + O1 O1 Ti1 96.23(2) 3_554 1_555 3_555 + O1 O1 Ti1 45.475(8) 3_554 1_555 3_554 + O1 O1 O1 90.949(16) 11_554 1_555 3_554 + O1 O1 O1 62.880(4) 11_554 1_555 2_665 + O1 O1 Ti1 117.120(4) 11_554 1_555 1_555 + O1 O1 Ti1 96.23(2) 11_554 1_555 3_555 + O1 O1 Ti1 45.475(8) 11_554 1_555 3_554 + O1 O1 O1 106.494(12) 3_545 1_555 11_554 + O1 O1 O1 159.052(3) 3_545 1_555 3_554 + O1 O1 O1 135.475(8) 3_545 1_555 2_665 + O1 O1 Ti1 44.525(8) 3_545 1_555 1_555 + O1 O1 Ti1 93.36(2) 3_545 1_555 3_555 + O1 O1 Ti1 150.268(4) 3_545 1_555 3_554 + O1 O1 O1 54.240(8) 11_455 1_555 3_545 + O1 O1 O1 159.052(3) 11_455 1_555 11_554 + O1 O1 O1 106.494(12) 11_455 1_555 3_554 + O1 O1 O1 135.475(8) 11_455 1_555 2_665 + O1 O1 Ti1 44.525(8) 11_455 1_555 1_555 + O1 O1 Ti1 93.36(2) 11_455 1_555 3_555 + O1 O1 Ti1 150.268(4) 11_455 1_555 3_554 + O1 O1 O1 73.506(12) 3_555 1_555 11_455 + O1 O1 O1 111.47(2) 3_555 1_555 3_545 + O1 O1 O1 125.760(8) 3_555 1_555 11_554 + O1 O1 O1 64.39(3) 3_555 1_555 3_554 + O1 O1 O1 62.880(4) 3_555 1_555 2_665 + O1 O1 Ti1 117.120(4) 3_555 1_555 1_555 + O1 O1 Ti1 45.475(8) 3_555 1_555 3_555 + O1 O1 Ti1 96.23(2) 3_555 1_555 3_554 + O1 O1 O1 90.949(16) 11_555 1_555 3_555 + O1 O1 O1 111.47(2) 11_555 1_555 11_455 + O1 O1 O1 73.506(12) 11_555 1_555 3_545 + O1 O1 O1 64.39(3) 11_555 1_555 11_554 + O1 O1 O1 125.760(8) 11_555 1_555 3_554 + O1 O1 O1 62.880(4) 11_555 1_555 2_665 + O1 O1 Ti1 117.120(4) 11_555 1_555 1_555 + O1 O1 Ti1 45.475(8) 11_555 1_555 3_555 + O1 O1 Ti1 96.23(2) 11_555 1_555 3_554 + O1 O1 O1 106.494(12) 3_544 1_555 11_555 + O1 O1 O1 159.052(3) 3_544 1_555 3_555 + O1 O1 O1 89.051(16) 3_544 1_555 11_455 + O1 O1 O1 64.39(3) 3_544 1_555 3_545 + O1 O1 O1 73.506(12) 3_544 1_555 11_554 + O1 O1 O1 111.47(2) 3_544 1_555 3_554 + O1 O1 O1 135.475(8) 3_544 1_555 2_665 + O1 O1 Ti1 44.525(8) 3_544 1_555 1_555 + O1 O1 Ti1 150.268(4) 3_544 1_555 3_555 + O1 O1 Ti1 93.36(2) 3_544 1_555 3_554 + O1 O1 O1 54.240(8) 11_454 1_555 3_544 + O1 O1 O1 159.052(3) 11_454 1_555 11_555 + O1 O1 O1 106.494(12) 11_454 1_555 3_555 + O1 O1 O1 64.39(3) 11_454 1_555 11_455 + O1 O1 O1 89.051(16) 11_454 1_555 3_545 + O1 O1 O1 111.47(2) 11_454 1_555 11_554 + O1 O1 O1 73.506(12) 11_454 1_555 3_554 + O1 O1 O1 135.475(8) 11_454 1_555 2_665 + O1 O1 Ti1 44.525(8) 11_454 1_555 1_555 + O1 O1 Ti1 150.268(4) 11_454 1_555 3_555 + O1 O1 Ti1 93.36(2) 11_454 1_555 3_554 + O1 O1 O1 122.197(13) 1_556 1_555 11_454 + O1 O1 O1 122.197(13) 1_556 1_555 3_544 + O1 O1 O1 57.803(13) 1_556 1_555 11_555 + O1 O1 O1 57.803(13) 1_556 1_555 3_555 + O1 O1 O1 57.803(13) 1_556 1_555 11_455 + O1 O1 O1 57.803(13) 1_556 1_555 3_545 + O1 O1 O1 122.197(13) 1_556 1_555 11_554 + O1 O1 O1 122.197(13) 1_556 1_555 3_554 + O1 O1 O1 90.000 1_556 1_555 2_665 + O1 O1 Ti1 90.000 1_556 1_555 1_555 + O1 O1 Ti1 40.548(14) 1_556 1_555 3_555 + O1 O1 Ti1 139.452(14) 1_556 1_555 3_554 + O1 O1 O1 180.000 1_554 1_555 1_556 + O1 O1 O1 57.803(13) 1_554 1_555 11_454 + O1 O1 O1 57.803(13) 1_554 1_555 3_544 + O1 O1 O1 122.197(13) 1_554 1_555 11_555 + O1 O1 O1 122.197(13) 1_554 1_555 3_555 + O1 O1 O1 122.197(13) 1_554 1_555 11_455 + O1 O1 O1 122.197(13) 1_554 1_555 3_545 + O1 O1 O1 57.803(13) 1_554 1_555 11_554 + O1 O1 O1 57.803(13) 1_554 1_555 3_554 + O1 O1 O1 90.000 1_554 1_555 2_665 + O1 O1 Ti1 90.000 1_554 1_555 1_555 + O1 O1 Ti1 139.452(14) 1_554 1_555 3_555 + O1 O1 Ti1 40.548(14) 1_554 1_555 3_554 +####### End powder crystal structure ####### + + +####### Begin phase and diffractogram information ####### +data_Anatase_110010_degaussa_raw_11 +_audit_dataset.id 3eb54f2e-5c48-4748-89f2-6d417efd205c +_pd_phase.id Anatase_110010 +_pd_diffractogram.id degaussa_raw_11 +_pd_phase_mass.percent 87.1(4) +loop_ +_refln.id +_refln.index_h +_refln.index_k +_refln.index_l +_refln.d_spacing +_refln.wavelength_id +_refln.F_squared_calc +_refln.F_squared_meas +004 0 0 4 2.389337 0 5.121299 4.995288 +008 0 0 8 1.194669 0 0.602290 0.601327 +101 1 0 1 3.527784 0 10.462033 10.603316 +103 1 0 3 2.440230 0 1.315910 1.313303 +105 1 0 5 1.707226 0 9.544745 9.582285 +107 1 0 7 1.284753 0 0.687981 0.666231 +109 1 0 9 1.022662 0 2.431578 2.872695 +112 1 1 2 2.340187 0 1.639448 1.666530 +116 1 1 6 1.369828 0 5.476974 6.136943 +200 2 0 0 1.897918 0 11.788634 11.687867 +202 2 0 2 1.763892 0 0.000000 0.000000 +204 2 0 4 1.486128 0 10.040485 11.290859 +206 2 0 6 1.220115 0 0.000000 0.000000 +208 2 0 8 1.011044 0 1.740208 2.011823 +211 2 1 1 1.671390 0 9.949281 9.895928 +213 2 1 3 1.498137 0 2.434359 2.734389 +215 2 1 5 1.269270 0 10.126912 10.150683 +217 2 1 7 1.063914 0 1.096569 1.212201 +220 2 2 0 1.342030 0 5.905275 6.386525 +224 2 2 4 1.170093 0 5.959009 5.750269 +301 3 0 1 1.254334 0 2.896301 2.864810 +303 3 0 3 1.175928 0 0.909487 0.847989 +305 3 0 5 1.055071 0 3.142766 3.429997 +312 3 1 2 1.164183 0 2.884920 2.798436 +314 3 1 4 1.072603 0 0.000000 0.000000 +316 3 1 6 0.958636 0 4.958995 4.960632 +321 3 2 1 1.046446 0 3.782211 4.244343 +323 3 2 3 0.999609 0 1.361640 1.552980 +400 4 0 0 0.948959 0 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13.958667 + 6307 109.934666 109.874581 6.000000 0.166667 14.708485 13.970018 + 6308 109.948926 109.888851 10.000000 0.100000 14.706518 13.981388 + 6309 109.963185 109.903122 20.000000 0.050000 14.704982 13.992776 + 6310 109.977445 109.917392 15.000000 0.066667 14.703859 14.004183 + 6311 109.991704 109.931662 18.000000 0.055556 14.703131 14.015609 + 6312 110.005964 109.945932 18.000000 0.055556 14.702783 14.027054 +####### End powder diffraction data ####### + + +####### Begin wavelength information ####### +data_degaussa_raw_12_wavelength +_audit_dataset.id 3eb54f2e-5c48-4748-89f2-6d417efd205c +_diffrn_radiation.id big_tube +_diffrn_radiation.probe x-ray +loop_ +_diffrn_radiation_wavelength.id +_diffrn_radiation_wavelength.wt +_diffrn_radiation_wavelength.value +0 0.5691000 1.5405960 +1 0.0159000 1.5347530 +2 0.0762000 1.5410580 +3 0.2517000 1.5444100 +4 0.0871000 1.5447210 +_diffrn_source.current 40 +_diffrn_source.device tube +_diffrn_source.power 1600 +_diffrn_source.voltage 40 +_diffrn_source.target Cu +####### End wavelength information ####### + +####### Begin instrument information ####### +data_degaussa_raw_12_instrument +_audit_dataset.id 3eb54f2e-5c48-4748-89f2-6d417efd205c +_pd_instr.id INST +_pd_instr.radiation_id big_tube +_pd_instr.cons_illum_flag no +_pd_instr.divg_eq_mono_spec 0.6 +_pd_instr.detector_circle_radius 250 +_pd_instr.geometry Bragg-Brentano +_pd_instr.soller_ax_mono_spec 4 + +_pd_instr_detector.id A +_pd_instr_detector.instr_id INST +_pd_instr.divg_eq_spec_detc 6.84 +_pd_instr.soller_ax_spec_detc 4 +####### End instrument information ####### + +####### Begin preferred orientation information ####### +data_Rutile_120011_degaussa_raw_12_preferred_orientation +_audit_dataset.id 3eb54f2e-5c48-4748-89f2-6d417efd205c +_pd_phase.id Rutile_120011 +_pd_diffractogram.id degaussa_raw_12 +_pd_pref_orient.geom srefln +loop_ +_pd_pref_orient_March_Dollase.id +_pd_pref_orient_March_Dollase.hkl +_pd_pref_orient_March_Dollase.r +0 [ 1 1 0 ] 0.95(3) +####### End preferred orientation information ####### + +####### Begin powder crystal structure ####### +data_Anatase_120011 +_audit_dataset.id 3eb54f2e-5c48-4748-89f2-6d417efd205c + +_pd_phase.id Anatase_120011 +_pd_phase.name Anatase +_model.id Anatase_120011 +_structure.id ana_STR__12 +_space_group.id I_41/a_m_d_S +_model.structure_id ana_STR__12 +_structure.diffrn_id 550C +_structure.space_group_id I_41/a_m_d_S + +_cell.length_a 3.7971(9) +_cell.length_b 3.7971(9) +_cell.length_c 9.567(2) +_cell.angle_alpha 90 +_cell.angle_beta 90 +_cell.angle_gamma 90 +_cell.volume 137.95(7) +_cell.formula_units_Z 2 +_chemical_formula.weight 159.7316 +_chemical_formula.sum +;O2 Ti +; +_pd_phase.density_diffrn 3.846(2) +_pd_phase.atten_coef_mu_calc 47.78(3) +_pd_phase.mass_atten_coef_mu_calc 124.239925 +_cell_measurement.theta_min 10 +_cell_measurement.theta_max 55.002982 +_space_group.crystal_system tetragonal +_space_group.name_H-M_alt +;I_41/a_m_d_S +; +loop_ + _space_group_symop.id + _space_group_symop.operation_xyz + 1 'x, y, z ' + 2 '-x, y, z ' + 3 '-x+1/2, -y+1/2, z+1/2 ' + 4 '-x+1/2, y, -z-1/4 ' + 5 '-y, -x, -z ' + 6 '-y, x+1/2, z+1/4 ' + 7 '-y+1/2, -x, z-1/4 ' + 8 '-y+1/2, x+1/2, -z+1/2 ' + 9 'y, -x, -z ' + 10 'y, x+1/2, z+1/4 ' + 11 'y+1/2, -x, z-1/4 ' + 12 'y+1/2, x+1/2, -z+1/2 ' + 13 'x, -y+1/2, -z+1/4 ' + 14 '-x, -y+1/2, -z+1/4 ' + 15 'x+1/2, -y+1/2, z+1/2 ' + 16 'x+1/2, y, -z-1/4 ' + 17 'x+1/2, y+1/2, z+1/2 ' + 18 '-x+1/2, y+1/2, z+1/2 ' + 19 '-x, -y, z ' + 20 '-x, y+1/2, -z+1/4 ' + 21 '-y+1/2, -x+1/2, -z+1/2 ' + 22 '-y+1/2, x, z-1/4 ' + 23 '-y, -x+1/2, z+1/4 ' + 24 '-y, x, -z ' + 25 'y+1/2, -x+1/2, -z+1/2 ' + 26 'y+1/2, x, z-1/4 ' + 27 'y, -x+1/2, z+1/4 ' + 28 'y, x, -z ' + 29 'x+1/2, -y, -z-1/4 ' + 30 '-x+1/2, -y, -z-1/4 ' + 31 'x, -y, z ' + 32 'x, y+1/2, -z+1/4 ' +loop_ + _atom_site.label + _atom_site.type_symbol + _atom_site.site_symmetry_multiplicity + _atom_site.fract_x + _atom_site.fract_y + _atom_site.fract_z + _atom_site.occupancy + _atom_site.B_iso_or_equiv + Ti1 Ti+4 4 0 0 0 1 1.05(7) + O1 O-2 8 0 0 0.2081 1 1.70(15) +loop_ + _geom_bond_atom_site_label_1 + _geom_bond_atom_site_label_2 + _geom_bond_distance + _geom_bond_site_symmetry_1 + _geom_bond_site_symmetry_2 + Ti1 O1 1.9404(4) 1_555 13_545 + Ti1 O1 1.9404(4) 1_555 7_555 + Ti1 O1 1.9404(4) 1_555 13_555 + Ti1 O1 1.9404(4) 1_555 7_455 + Ti1 O1 1.9910(5) 1_555 5_555 + Ti1 O1 1.9910(5) 1_555 1_555 + Ti1 Ti1 3.0538(5) 1_555 6_545 + Ti1 Ti1 3.0538(5) 1_555 4_555 + Ti1 Ti1 3.0538(5) 1_555 6_555 + Ti1 Ti1 3.0538(5) 1_555 4_455 + O1 Ti1 1.9404(4) 1_555 6_545 + O1 Ti1 1.9404(4) 1_555 6_555 + O1 Ti1 1.9910(5) 1_555 1_555 + O1 O1 2.4765(4) 1_555 13_555 + O1 O1 2.4765(4) 1_555 13_545 + O1 O1 2.8021(6) 1_555 8_455 + O1 O1 2.8021(6) 1_555 8_545 + O1 O1 2.8021(6) 1_555 8_445 + O1 O1 2.8021(6) 1_555 8_555 + O1 O1 3.0538(5) 1_555 6_545 + O1 O1 3.0538(5) 1_555 7_555 + O1 O1 3.0538(5) 1_555 7_455 + O1 O1 3.0538(5) 1_555 6_555 + loop_ + _geom_angle_atom_site_label_1 + _geom_angle_atom_site_label_2 + _geom_angle_atom_site_label_3 + _geom_angle + _geom_angle_site_symmetry_1 + _geom_angle_site_symmetry_2 + _geom_angle_site_symmetry_3 + O1 Ti1 O1 92.4461(16) 7_555 1_555 13_545 + O1 Ti1 O1 92.4461(16) 13_555 1_555 7_555 + O1 Ti1 O1 156.155(8) 13_555 1_555 13_545 + O1 Ti1 O1 92.4461(16) 7_455 1_555 13_555 + O1 Ti1 O1 156.155(8) 7_455 1_555 7_555 + O1 Ti1 O1 92.4461(16) 7_455 1_555 13_545 + O1 Ti1 O1 78.077(4) 5_555 1_555 7_455 + O1 Ti1 O1 101.923(4) 5_555 1_555 13_555 + O1 Ti1 O1 78.077(4) 5_555 1_555 7_555 + O1 Ti1 O1 101.923(4) 5_555 1_555 13_545 + O1 Ti1 O1 180.000 1_555 1_555 5_555 + O1 Ti1 O1 101.923(4) 1_555 1_555 7_455 + O1 Ti1 O1 78.077(4) 1_555 1_555 13_555 + O1 Ti1 O1 101.923(4) 1_555 1_555 7_555 + O1 Ti1 O1 78.077(4) 1_555 1_555 13_545 + Ti1 Ti1 O1 38.441(10) 6_545 1_555 1_555 + Ti1 Ti1 O1 141.559(10) 6_545 1_555 5_555 + Ti1 Ti1 O1 99.312(4) 6_545 1_555 7_455 + Ti1 Ti1 O1 116.519(14) 6_545 1_555 13_555 + Ti1 Ti1 O1 99.312(4) 6_545 1_555 7_555 + Ti1 Ti1 O1 39.636(6) 6_545 1_555 13_545 + Ti1 Ti1 Ti1 127.841(12) 4_555 1_555 6_545 + Ti1 Ti1 O1 141.559(10) 4_555 1_555 1_555 + Ti1 Ti1 O1 38.441(10) 4_555 1_555 5_555 + Ti1 Ti1 O1 116.519(14) 4_555 1_555 7_455 + Ti1 Ti1 O1 99.312(4) 4_555 1_555 13_555 + Ti1 Ti1 O1 39.636(6) 4_555 1_555 7_555 + Ti1 Ti1 O1 99.312(4) 4_555 1_555 13_545 + Ti1 Ti1 Ti1 127.841(12) 6_555 1_555 4_555 + Ti1 Ti1 Ti1 76.883(19) 6_555 1_555 6_545 + Ti1 Ti1 O1 38.441(10) 6_555 1_555 1_555 + Ti1 Ti1 O1 141.559(10) 6_555 1_555 5_555 + Ti1 Ti1 O1 99.312(4) 6_555 1_555 7_455 + Ti1 Ti1 O1 39.636(6) 6_555 1_555 13_555 + Ti1 Ti1 O1 99.312(4) 6_555 1_555 7_555 + Ti1 Ti1 O1 116.519(14) 6_555 1_555 13_545 + Ti1 Ti1 Ti1 127.841(12) 4_455 1_555 6_555 + Ti1 Ti1 Ti1 76.883(19) 4_455 1_555 4_555 + Ti1 Ti1 Ti1 127.841(12) 4_455 1_555 6_545 + Ti1 Ti1 O1 141.559(10) 4_455 1_555 1_555 + Ti1 Ti1 O1 38.441(10) 4_455 1_555 5_555 + Ti1 Ti1 O1 39.636(6) 4_455 1_555 7_455 + Ti1 Ti1 O1 99.312(4) 4_455 1_555 13_555 + Ti1 Ti1 O1 116.519(14) 4_455 1_555 7_555 + Ti1 Ti1 O1 99.312(4) 4_455 1_555 13_545 + Ti1 O1 Ti1 156.155(8) 6_555 1_555 6_545 + Ti1 O1 Ti1 101.923(4) 1_555 1_555 6_555 + Ti1 O1 Ti1 101.923(4) 1_555 1_555 6_545 + O1 O1 Ti1 50.053(10) 13_555 1_555 1_555 + O1 O1 Ti1 51.870(14) 13_555 1_555 6_555 + O1 O1 Ti1 151.976(6) 13_555 1_555 6_545 + O1 O1 O1 100.106(19) 13_545 1_555 13_555 + O1 O1 Ti1 50.053(10) 13_545 1_555 1_555 + O1 O1 Ti1 151.976(6) 13_545 1_555 6_555 + O1 O1 Ti1 51.870(14) 13_545 1_555 6_545 + O1 O1 O1 134.6798(6) 8_455 1_555 13_545 + O1 O1 O1 70.384(11) 8_455 1_555 13_555 + O1 O1 Ti1 106.626(5) 8_455 1_555 1_555 + O1 O1 Ti1 43.7769(8) 8_455 1_555 6_555 + O1 O1 Ti1 127.144(5) 8_455 1_555 6_545 + O1 O1 O1 146.748(11) 8_545 1_555 8_455 + O1 O1 O1 70.384(11) 8_545 1_555 13_545 + O1 O1 O1 134.6798(6) 8_545 1_555 13_555 + O1 O1 Ti1 106.626(5) 8_545 1_555 1_555 + O1 O1 Ti1 127.144(5) 8_545 1_555 6_555 + O1 O1 Ti1 43.7769(8) 8_545 1_555 6_545 + O1 O1 O1 85.304(3) 8_445 1_555 8_545 + O1 O1 O1 85.304(3) 8_445 1_555 8_455 + O1 O1 O1 70.384(11) 8_445 1_555 13_545 + O1 O1 O1 134.6798(6) 8_445 1_555 13_555 + O1 O1 Ti1 106.626(5) 8_445 1_555 1_555 + O1 O1 Ti1 127.144(5) 8_445 1_555 6_555 + O1 O1 Ti1 43.7769(8) 8_445 1_555 6_545 + O1 O1 O1 146.748(11) 8_555 1_555 8_445 + O1 O1 O1 85.304(3) 8_555 1_555 8_545 + O1 O1 O1 85.304(3) 8_555 1_555 8_455 + O1 O1 O1 134.6798(6) 8_555 1_555 13_545 + O1 O1 O1 70.384(11) 8_555 1_555 13_555 + O1 O1 Ti1 106.626(5) 8_555 1_555 1_555 + O1 O1 Ti1 43.7769(8) 8_555 1_555 6_555 + O1 O1 Ti1 127.144(5) 8_555 1_555 6_545 + O1 O1 O1 101.370(12) 6_545 1_555 8_555 + O1 O1 O1 49.808708(14) 6_545 1_555 8_445 + O1 O1 O1 49.808708(14) 6_545 1_555 8_545 + O1 O1 O1 101.370(12) 6_545 1_555 8_455 + O1 O1 O1 91.506(19) 6_545 1_555 13_545 + O1 O1 O1 168.38841(10) 6_545 1_555 13_555 + O1 O1 Ti1 141.559(10) 6_545 1_555 1_555 + O1 O1 Ti1 116.519(14) 6_545 1_555 6_555 + O1 O1 Ti1 39.636(6) 6_545 1_555 6_545 + O1 O1 O1 127.841(12) 7_555 1_555 6_545 + O1 O1 O1 78.630(12) 7_555 1_555 8_555 + O1 O1 O1 130.191292(14) 7_555 1_555 8_445 + O1 O1 O1 78.630(12) 7_555 1_555 8_545 + O1 O1 O1 130.191292(14) 7_555 1_555 8_455 + O1 O1 O1 59.808(11) 7_555 1_555 13_545 + O1 O1 O1 59.808(11) 7_555 1_555 13_555 + O1 O1 Ti1 38.441(10) 7_555 1_555 1_555 + O1 O1 Ti1 99.312(4) 7_555 1_555 6_555 + O1 O1 Ti1 99.312(4) 7_555 1_555 6_545 + O1 O1 O1 76.883(19) 7_455 1_555 7_555 + O1 O1 O1 127.841(12) 7_455 1_555 6_545 + O1 O1 O1 130.191292(14) 7_455 1_555 8_555 + O1 O1 O1 78.630(12) 7_455 1_555 8_445 + O1 O1 O1 130.191292(14) 7_455 1_555 8_545 + O1 O1 O1 78.630(12) 7_455 1_555 8_455 + O1 O1 O1 59.808(11) 7_455 1_555 13_545 + O1 O1 O1 59.808(11) 7_455 1_555 13_555 + O1 O1 Ti1 38.441(10) 7_455 1_555 1_555 + O1 O1 Ti1 99.312(4) 7_455 1_555 6_555 + O1 O1 Ti1 99.312(4) 7_455 1_555 6_545 + O1 O1 O1 127.841(12) 6_555 1_555 7_455 + O1 O1 O1 127.841(12) 6_555 1_555 7_555 + O1 O1 O1 76.883(19) 6_555 1_555 6_545 + O1 O1 O1 49.808708(14) 6_555 1_555 8_555 + O1 O1 O1 101.370(12) 6_555 1_555 8_445 + O1 O1 O1 101.370(12) 6_555 1_555 8_545 + O1 O1 O1 49.808708(14) 6_555 1_555 8_455 + O1 O1 O1 168.38841(10) 6_555 1_555 13_545 + O1 O1 O1 91.506(19) 6_555 1_555 13_555 + O1 O1 Ti1 141.559(10) 6_555 1_555 1_555 + O1 O1 Ti1 39.636(6) 6_555 1_555 6_555 + O1 O1 Ti1 116.519(14) 6_555 1_555 6_545 +####### End powder crystal structure ####### + + +####### Begin powder crystal structure ####### +data_Rutile_120011 +_audit_dataset.id 3eb54f2e-5c48-4748-89f2-6d417efd205c + +_pd_phase.id Rutile_120011 +_pd_phase.name Rutile +_model.id Rutile_120011 +_structure.id Rutile_120011 +_space_group.id Rutile_120011 +_model.structure_id Rutile_120011 +_structure.diffrn_id 550C +_structure.space_group_id Rutile_120011 + +_cell.length_a 4.6151(13) +_cell.length_b 4.6151(13) +_cell.length_c 2.9748(12) +_cell.angle_alpha 90 +_cell.angle_beta 90 +_cell.angle_gamma 90 +_cell.volume 63.36(4) +_cell.formula_units_Z 2 +_chemical_formula.weight 79.8658 +_chemical_formula.sum +;O2 Ti +; +_pd_phase.density_diffrn 4.186(3) +_pd_phase.atten_coef_mu_calc 52.01(4) +_pd_phase.mass_atten_coef_mu_calc 124.239925 +_cell_measurement.theta_min 10 +_cell_measurement.theta_max 55.002982 +_space_group.crystal_system tetragonal +_space_group.name_H-M_alt +;P_42/m_n_m +; +loop_ + _space_group_symop.id + _space_group_symop.operation_xyz + 1 'x, y, z ' + 2 '-x, -y, z ' + 3 '-x+1/2, y+1/2, -z+1/2 ' + 4 '-x+1/2, y+1/2, z+1/2 ' + 5 '-y, -x, -z ' + 6 '-y, -x, z ' + 7 '-y+1/2, x+1/2, -z+1/2 ' + 8 '-y+1/2, x+1/2, z+1/2 ' + 9 'y, x, -z ' + 10 'y, x, z ' + 11 'y+1/2, -x+1/2, -z+1/2 ' + 12 'y+1/2, -x+1/2, z+1/2 ' + 13 'x, y, -z ' + 14 '-x, -y, -z ' + 15 'x+1/2, -y+1/2, -z+1/2 ' + 16 'x+1/2, -y+1/2, z+1/2 ' +loop_ + _atom_site.label + _atom_site.type_symbol + _atom_site.site_symmetry_multiplicity + _atom_site.fract_x + _atom_site.fract_y + _atom_site.fract_z + _atom_site.occupancy + _atom_site.B_iso_or_equiv + Ti1 Ti+4 2 0 0 0 1 1.05(7) + O1 O-2 4 0.30499 0.30499 0 1 1.70(15) +loop_ + _geom_bond_atom_site_label_1 + _geom_bond_atom_site_label_2 + _geom_bond_distance + _geom_bond_site_symmetry_1 + _geom_bond_site_symmetry_2 + Ti1 O1 1.9576(5) 1_555 11_454 + Ti1 O1 1.9576(5) 1_555 11_455 + Ti1 O1 1.9576(5) 1_555 3_544 + Ti1 O1 1.9576(5) 1_555 3_545 + Ti1 O1 1.9906(5) 1_555 1_555 + Ti1 O1 1.9906(5) 1_555 2_555 + Ti1 Ti1 2.9748(12) 1_555 1_554 + Ti1 Ti1 2.9748(12) 1_555 1_556 + O1 Ti1 1.9576(5) 1_555 3_554 + O1 Ti1 1.9576(5) 1_555 3_555 + O1 Ti1 1.9906(5) 1_555 1_555 + O1 O1 2.5456(7) 1_555 2_665 + O1 O1 2.7919(6) 1_555 3_554 + O1 O1 2.7919(6) 1_555 11_554 + O1 O1 2.7919(6) 1_555 3_545 + O1 O1 2.7919(6) 1_555 11_455 + O1 O1 2.7919(6) 1_555 3_555 + O1 O1 2.7919(6) 1_555 11_555 + O1 O1 2.7919(6) 1_555 3_544 + O1 O1 2.7919(6) 1_555 11_454 + O1 O1 2.9748(12) 1_555 1_556 + O1 O1 2.9748(12) 1_555 1_554 + loop_ + _geom_angle_atom_site_label_1 + _geom_angle_atom_site_label_2 + _geom_angle_atom_site_label_3 + _geom_angle + _geom_angle_site_symmetry_1 + _geom_angle_site_symmetry_2 + _geom_angle_site_symmetry_3 + O1 Ti1 O1 98.89(3) 11_455 1_555 11_454 + O1 Ti1 O1 180.000 3_544 1_555 11_455 + O1 Ti1 O1 81.11(3) 3_544 1_555 11_454 + O1 Ti1 O1 98.89(3) 3_545 1_555 3_544 + O1 Ti1 O1 81.11(3) 3_545 1_555 11_455 + O1 Ti1 O1 180.00000(11) 3_545 1_555 11_454 + O1 Ti1 O1 90.0000000000000(18) 1_555 1_555 3_545 + O1 Ti1 O1 90.0000000000002(18) 1_555 1_555 3_544 + O1 Ti1 O1 90.0000000000000(18) 1_555 1_555 11_455 + O1 Ti1 O1 90.0000000000002(18) 1_555 1_555 11_454 + O1 Ti1 O1 180.000 2_555 1_555 1_555 + O1 Ti1 O1 90.000 2_555 1_555 3_545 + O1 Ti1 O1 90.000 2_555 1_555 3_544 + O1 Ti1 O1 90.000 2_555 1_555 11_455 + O1 Ti1 O1 90.000 2_555 1_555 11_454 + Ti1 Ti1 O1 90.000 1_554 1_555 2_555 + Ti1 Ti1 O1 90.000 1_554 1_555 1_555 + Ti1 Ti1 O1 139.446(14) 1_554 1_555 3_545 + Ti1 Ti1 O1 40.554(14) 1_554 1_555 3_544 + Ti1 Ti1 O1 139.446(14) 1_554 1_555 11_455 + Ti1 Ti1 O1 40.554(14) 1_554 1_555 11_454 + Ti1 Ti1 Ti1 180.000 1_556 1_555 1_554 + Ti1 Ti1 O1 90.000 1_556 1_555 2_555 + Ti1 Ti1 O1 90.000 1_556 1_555 1_555 + Ti1 Ti1 O1 40.554(14) 1_556 1_555 3_545 + Ti1 Ti1 O1 139.446(14) 1_556 1_555 3_544 + Ti1 Ti1 O1 40.554(14) 1_556 1_555 11_455 + Ti1 Ti1 O1 139.446(14) 1_556 1_555 11_454 + Ti1 O1 Ti1 98.89(3) 3_555 1_555 3_554 + Ti1 O1 Ti1 130.554(14) 1_555 1_555 3_555 + Ti1 O1 Ti1 130.554(14) 1_555 1_555 3_554 + O1 O1 Ti1 180.000 2_665 1_555 1_555 + O1 O1 Ti1 49.446(14) 2_665 1_555 3_555 + O1 O1 Ti1 49.446(14) 2_665 1_555 3_554 + O1 O1 O1 62.878(4) 3_554 1_555 2_665 + O1 O1 Ti1 117.122(4) 3_554 1_555 1_555 + O1 O1 Ti1 96.22(2) 3_554 1_555 3_555 + O1 O1 Ti1 45.478(8) 3_554 1_555 3_554 + O1 O1 O1 90.956(16) 11_554 1_555 3_554 + O1 O1 O1 62.878(4) 11_554 1_555 2_665 + O1 O1 Ti1 117.122(4) 11_554 1_555 1_555 + O1 O1 Ti1 96.22(2) 11_554 1_555 3_555 + O1 O1 Ti1 45.478(8) 11_554 1_555 3_554 + O1 O1 O1 106.489(12) 3_545 1_555 11_554 + O1 O1 O1 159.051(3) 3_545 1_555 3_554 + O1 O1 O1 135.478(8) 3_545 1_555 2_665 + O1 O1 Ti1 44.522(8) 3_545 1_555 1_555 + O1 O1 Ti1 93.37(2) 3_545 1_555 3_555 + O1 O1 Ti1 150.266(4) 3_545 1_555 3_554 + O1 O1 O1 54.243(8) 11_455 1_555 3_545 + O1 O1 O1 159.051(3) 11_455 1_555 11_554 + O1 O1 O1 106.489(12) 11_455 1_555 3_554 + O1 O1 O1 135.478(8) 11_455 1_555 2_665 + O1 O1 Ti1 44.522(8) 11_455 1_555 1_555 + O1 O1 Ti1 93.37(2) 11_455 1_555 3_555 + O1 O1 Ti1 150.266(4) 11_455 1_555 3_554 + O1 O1 O1 73.511(12) 3_555 1_555 11_455 + O1 O1 O1 111.48(2) 3_555 1_555 3_545 + O1 O1 O1 125.757(8) 3_555 1_555 11_554 + O1 O1 O1 64.38(3) 3_555 1_555 3_554 + O1 O1 O1 62.878(4) 3_555 1_555 2_665 + O1 O1 Ti1 117.122(4) 3_555 1_555 1_555 + O1 O1 Ti1 45.478(8) 3_555 1_555 3_555 + O1 O1 Ti1 96.22(2) 3_555 1_555 3_554 + O1 O1 O1 90.956(16) 11_555 1_555 3_555 + O1 O1 O1 111.48(2) 11_555 1_555 11_455 + O1 O1 O1 73.511(12) 11_555 1_555 3_545 + O1 O1 O1 64.38(3) 11_555 1_555 11_554 + O1 O1 O1 125.757(8) 11_555 1_555 3_554 + O1 O1 O1 62.878(4) 11_555 1_555 2_665 + O1 O1 Ti1 117.122(4) 11_555 1_555 1_555 + O1 O1 Ti1 45.478(8) 11_555 1_555 3_555 + O1 O1 Ti1 96.22(2) 11_555 1_555 3_554 + O1 O1 O1 106.489(12) 3_544 1_555 11_555 + O1 O1 O1 159.051(3) 3_544 1_555 3_555 + O1 O1 O1 89.044(16) 3_544 1_555 11_455 + O1 O1 O1 64.38(3) 3_544 1_555 3_545 + O1 O1 O1 73.511(12) 3_544 1_555 11_554 + O1 O1 O1 111.48(2) 3_544 1_555 3_554 + O1 O1 O1 135.478(8) 3_544 1_555 2_665 + O1 O1 Ti1 44.522(8) 3_544 1_555 1_555 + O1 O1 Ti1 150.266(4) 3_544 1_555 3_555 + O1 O1 Ti1 93.37(2) 3_544 1_555 3_554 + O1 O1 O1 54.243(8) 11_454 1_555 3_544 + O1 O1 O1 159.051(3) 11_454 1_555 11_555 + O1 O1 O1 106.489(12) 11_454 1_555 3_555 + O1 O1 O1 64.38(3) 11_454 1_555 11_455 + O1 O1 O1 89.044(16) 11_454 1_555 3_545 + O1 O1 O1 111.48(2) 11_454 1_555 11_554 + O1 O1 O1 73.511(12) 11_454 1_555 3_554 + O1 O1 O1 135.478(8) 11_454 1_555 2_665 + O1 O1 Ti1 44.522(8) 11_454 1_555 1_555 + O1 O1 Ti1 150.266(4) 11_454 1_555 3_555 + O1 O1 Ti1 93.37(2) 11_454 1_555 3_554 + O1 O1 O1 122.192(13) 1_556 1_555 11_454 + O1 O1 O1 122.192(13) 1_556 1_555 3_544 + O1 O1 O1 57.808(13) 1_556 1_555 11_555 + O1 O1 O1 57.808(13) 1_556 1_555 3_555 + O1 O1 O1 57.808(13) 1_556 1_555 11_455 + O1 O1 O1 57.808(13) 1_556 1_555 3_545 + O1 O1 O1 122.192(13) 1_556 1_555 11_554 + O1 O1 O1 122.192(13) 1_556 1_555 3_554 + O1 O1 O1 90.000 1_556 1_555 2_665 + O1 O1 Ti1 90.000 1_556 1_555 1_555 + O1 O1 Ti1 40.554(14) 1_556 1_555 3_555 + O1 O1 Ti1 139.446(14) 1_556 1_555 3_554 + O1 O1 O1 180.000 1_554 1_555 1_556 + O1 O1 O1 57.808(13) 1_554 1_555 11_454 + O1 O1 O1 57.808(13) 1_554 1_555 3_544 + O1 O1 O1 122.192(13) 1_554 1_555 11_555 + O1 O1 O1 122.192(13) 1_554 1_555 3_555 + O1 O1 O1 122.192(13) 1_554 1_555 11_455 + O1 O1 O1 122.192(13) 1_554 1_555 3_545 + O1 O1 O1 57.808(13) 1_554 1_555 11_554 + O1 O1 O1 57.808(13) 1_554 1_555 3_554 + O1 O1 O1 90.000 1_554 1_555 2_665 + O1 O1 Ti1 90.000 1_554 1_555 1_555 + O1 O1 Ti1 139.446(14) 1_554 1_555 3_555 + O1 O1 Ti1 40.554(14) 1_554 1_555 3_554 +####### End powder crystal structure ####### + + +####### Begin phase and diffractogram information ####### 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107.842666 17.000000 0.058824 15.980479 12.619590 + 6166 107.924077 107.856937 14.000000 0.071429 15.981816 12.628437 + 6167 107.938336 107.871208 18.000000 0.055556 15.987398 12.637301 + 6168 107.952596 107.885479 12.000000 0.083333 15.997184 12.646182 + 6169 107.966855 107.899750 11.000000 0.090909 16.011133 12.655080 + 6170 107.981115 107.914021 11.000000 0.090909 16.029205 12.663996 + 6171 107.995374 107.928292 20.000000 0.050000 16.051360 12.672928 + 6172 108.009634 107.942563 24.000000 0.041667 16.077554 12.681877 + 6173 108.023893 107.956834 15.000000 0.066667 16.107742 12.690844 + 6174 108.038153 107.971105 14.000000 0.071429 16.141876 12.699827 + 6175 108.052412 107.985376 11.000000 0.090909 16.179900 12.708828 + 6176 108.066672 107.999647 14.000000 0.071429 16.221753 12.717846 + 6177 108.080931 108.013918 14.000000 0.071429 16.267367 12.726881 + 6178 108.095191 108.028189 16.000000 0.062500 16.316662 12.735933 + 6179 108.109450 108.042460 22.000000 0.045455 16.369547 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108.470590 17.000000 0.058824 18.303115 13.025140 + 6210 108.551495 108.484861 19.000000 0.052632 18.315092 13.034749 + 6211 108.565754 108.499133 16.000000 0.062500 18.320884 13.044375 + 6212 108.580014 108.513404 21.000000 0.047619 18.320676 13.054019 + 6213 108.594273 108.527675 22.000000 0.045455 18.314721 13.063681 + 6214 108.608533 108.541946 18.000000 0.055556 18.303329 13.073360 + 6215 108.622792 108.556217 12.000000 0.083333 18.286858 13.083058 + 6216 108.637052 108.570488 19.000000 0.052632 18.265702 13.092772 + 6217 108.651311 108.584759 20.000000 0.050000 18.240288 13.102505 + 6218 108.665571 108.599030 17.000000 0.058824 18.211043 13.112255 + 6219 108.679830 108.613301 14.000000 0.071429 18.178367 13.122023 + 6220 108.694090 108.627572 14.000000 0.071429 18.142638 13.131809 + 6221 108.708349 108.641843 20.000000 0.050000 18.104202 13.141613 + 6222 108.722609 108.656114 10.000000 0.100000 18.063369 13.151434 + 6223 108.736868 108.670385 15.000000 0.066667 18.020397 13.161273 + 6224 108.751128 108.684656 11.000000 0.090909 17.975495 13.171130 + 6225 108.765387 108.698927 23.000000 0.043478 17.928818 13.181005 + 6226 108.779647 108.713198 26.000000 0.038462 17.880477 13.190897 + 6227 108.793906 108.727469 21.000000 0.047619 17.830537 13.200808 + 6228 108.808166 108.741740 14.000000 0.071429 17.779029 13.210736 + 6229 108.822425 108.756011 16.000000 0.062500 17.725951 13.220682 + 6230 108.836685 108.770282 22.000000 0.045455 17.671282 13.230647 + 6231 108.850944 108.784553 22.000000 0.045455 17.614987 13.240629 + 6232 108.865204 108.798824 15.000000 0.066667 17.557027 13.250629 + 6233 108.879463 108.813095 21.000000 0.047619 17.497367 13.260646 + 6234 108.893723 108.827366 17.000000 0.058824 17.435982 13.270682 + 6235 108.907982 108.841638 17.000000 0.058824 17.372865 13.280736 + 6236 108.922242 108.855909 19.000000 0.052632 17.308031 13.290808 + 6237 108.936501 108.870180 20.000000 0.050000 17.241521 13.300898 + 6238 108.950761 108.884451 17.000000 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109.098517 18.000000 0.055556 16.085479 13.464794 + 6254 109.178913 109.112788 14.000000 0.071429 16.018738 13.475192 + 6255 109.193172 109.127059 20.000000 0.050000 15.953760 13.485608 + 6256 109.207432 109.141330 14.000000 0.071429 15.890638 13.496043 + 6257 109.221691 109.155601 10.000000 0.100000 15.829445 13.506495 + 6258 109.235951 109.169872 11.000000 0.090909 15.770237 13.516966 + 6259 109.250210 109.184143 14.000000 0.071429 15.713050 13.527456 + 6260 109.264470 109.198414 17.000000 0.058824 15.657909 13.537963 + 6261 109.278729 109.212685 16.000000 0.062500 15.604822 13.548489 + 6262 109.292989 109.226956 17.000000 0.058824 15.553787 13.559034 + 6263 109.307248 109.241227 25.000000 0.040000 15.504791 13.569597 + 6264 109.321508 109.255499 21.000000 0.047619 15.457814 13.580178 + 6265 109.335767 109.269770 10.000000 0.100000 15.412828 13.590777 + 6266 109.350027 109.284041 11.000000 0.090909 15.369798 13.601395 + 6267 109.364286 109.298312 15.000000 0.066667 15.328686 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0.066667 14.908956 13.773799 + 6283 109.592438 109.526649 15.000000 0.066667 14.891774 13.784732 + 6284 109.606698 109.540920 7.000000 0.142857 14.875654 13.795684 + 6285 109.620957 109.555192 15.000000 0.066667 14.860546 13.806654 + 6286 109.635217 109.569463 16.000000 0.062500 14.846403 13.817644 + 6287 109.649476 109.583734 12.000000 0.083333 14.833184 13.828651 + 6288 109.663736 109.598005 12.000000 0.083333 14.820854 13.839678 + 6289 109.677995 109.612276 12.000000 0.083333 14.809395 13.850724 + 6290 109.692255 109.626547 13.000000 0.076923 14.798834 13.861788 + 6291 109.706514 109.640818 7.000000 0.142857 14.789161 13.872871 + 6292 109.720774 109.655089 14.000000 0.071429 14.780293 13.883973 + 6293 109.735033 109.669360 19.000000 0.052632 14.772170 13.895093 + 6294 109.749293 109.683632 10.000000 0.100000 14.764750 13.906233 + 6295 109.763552 109.697903 18.000000 0.055556 14.758004 13.917391 + 6296 109.777812 109.712174 14.000000 0.071429 14.751899 13.928568 + 6297 109.792071 109.726445 12.000000 0.083333 14.746408 13.939764 + 6298 109.806331 109.740716 18.000000 0.055556 14.741503 13.950979 + 6299 109.820590 109.754987 13.000000 0.076923 14.737157 13.962212 + 6300 109.834850 109.769258 10.000000 0.100000 14.733345 13.973465 + 6301 109.849109 109.783529 13.000000 0.076923 14.730040 13.984737 + 6302 109.863369 109.797800 15.000000 0.066667 14.727221 13.996027 + 6303 109.877628 109.812072 19.000000 0.052632 14.724871 14.007337 + 6304 109.891888 109.826343 14.000000 0.071429 14.722990 14.018665 + 6305 109.906147 109.840614 14.000000 0.071429 14.721570 14.030012 + 6306 109.920407 109.854885 10.000000 0.100000 14.720580 14.041379 + 6307 109.934666 109.869156 15.000000 0.066667 14.719990 14.052764 + 6308 109.948926 109.883427 12.000000 0.083333 14.719784 14.064168 + 6309 109.963185 109.897698 19.000000 0.052632 14.719945 14.075592 + 6310 109.977445 109.911970 21.000000 0.047619 14.720458 14.087034 + 6311 109.991704 109.926241 16.000000 0.062500 14.721309 14.098496 + 6312 110.005964 109.940512 13.000000 0.076923 14.722484 14.109977 +####### End powder diffraction data ####### + + +####### Begin wavelength information ####### +data_degaussa_raw_13_wavelength +_audit_dataset.id 3eb54f2e-5c48-4748-89f2-6d417efd205c +_diffrn_radiation.id big_tube +_diffrn_radiation.probe x-ray +loop_ +_diffrn_radiation_wavelength.id +_diffrn_radiation_wavelength.wt +_diffrn_radiation_wavelength.value +0 0.5691000 1.5405960 +1 0.0159000 1.5347530 +2 0.0762000 1.5410580 +3 0.2517000 1.5444100 +4 0.0871000 1.5447210 +_diffrn_source.current 40 +_diffrn_source.device tube +_diffrn_source.power 1600 +_diffrn_source.voltage 40 +_diffrn_source.target Cu +####### End wavelength information ####### + +####### Begin instrument information ####### +data_degaussa_raw_13_instrument +_audit_dataset.id 3eb54f2e-5c48-4748-89f2-6d417efd205c +_pd_instr.id INST +_pd_instr.radiation_id big_tube +_pd_instr.cons_illum_flag no +_pd_instr.divg_eq_mono_spec 0.6 +_pd_instr.detector_circle_radius 250 +_pd_instr.geometry Bragg-Brentano +_pd_instr.soller_ax_mono_spec 4 + +_pd_instr_detector.id A +_pd_instr_detector.instr_id INST +_pd_instr.divg_eq_spec_detc 6.84 +_pd_instr.soller_ax_spec_detc 4 +####### End instrument information ####### + +####### Begin preferred orientation information ####### +data_Rutile_130012_degaussa_raw_13_preferred_orientation +_audit_dataset.id 3eb54f2e-5c48-4748-89f2-6d417efd205c +_pd_phase.id Rutile_130012 +_pd_diffractogram.id degaussa_raw_13 +_pd_pref_orient.geom srefln +loop_ +_pd_pref_orient_March_Dollase.id +_pd_pref_orient_March_Dollase.hkl +_pd_pref_orient_March_Dollase.r +0 [ 1 1 0 ] 0.97(3) +####### End preferred orientation information ####### + +####### Begin powder crystal structure ####### +data_Anatase_130012 +_audit_dataset.id 3eb54f2e-5c48-4748-89f2-6d417efd205c + +_pd_phase.id Anatase_130012 +_pd_phase.name Anatase +_model.id Anatase_130012 +_structure.id ana_STR__13 +_space_group.id I_41/a_m_d_S +_model.structure_id ana_STR__13 +_structure.diffrn_id 600C +_structure.space_group_id I_41/a_m_d_S + +_cell.length_a 3.7983(10) +_cell.length_b 3.7983(10) +_cell.length_c 9.574(3) +_cell.angle_alpha 90 +_cell.angle_beta 90 +_cell.angle_gamma 90 +_cell.volume 138.12(8) +_cell.formula_units_Z 2 +_chemical_formula.weight 159.7316 +_chemical_formula.sum +;O2 Ti +; +_pd_phase.density_diffrn 3.841(2) +_pd_phase.atten_coef_mu_calc 47.72(3) +_pd_phase.mass_atten_coef_mu_calc 124.239925 +_cell_measurement.theta_min 10 +_cell_measurement.theta_max 55.002982 +_space_group.crystal_system tetragonal +_space_group.name_H-M_alt +;I_41/a_m_d_S +; +loop_ + _space_group_symop.id + _space_group_symop.operation_xyz + 1 'x, y, z ' + 2 '-x, y, z ' + 3 '-x+1/2, -y+1/2, z+1/2 ' + 4 '-x+1/2, y, -z-1/4 ' + 5 '-y, -x, -z ' + 6 '-y, x+1/2, z+1/4 ' + 7 '-y+1/2, -x, z-1/4 ' + 8 '-y+1/2, x+1/2, -z+1/2 ' + 9 'y, -x, -z ' + 10 'y, x+1/2, z+1/4 ' + 11 'y+1/2, -x, z-1/4 ' + 12 'y+1/2, x+1/2, -z+1/2 ' + 13 'x, -y+1/2, -z+1/4 ' + 14 '-x, -y+1/2, -z+1/4 ' + 15 'x+1/2, -y+1/2, z+1/2 ' + 16 'x+1/2, y, -z-1/4 ' + 17 'x+1/2, y+1/2, z+1/2 ' + 18 '-x+1/2, y+1/2, z+1/2 ' + 19 '-x, -y, z ' + 20 '-x, y+1/2, -z+1/4 ' + 21 '-y+1/2, -x+1/2, -z+1/2 ' + 22 '-y+1/2, x, z-1/4 ' + 23 '-y, -x+1/2, z+1/4 ' + 24 '-y, x, -z ' + 25 'y+1/2, -x+1/2, -z+1/2 ' + 26 'y+1/2, x, z-1/4 ' + 27 'y, -x+1/2, z+1/4 ' + 28 'y, x, -z ' + 29 'x+1/2, -y, -z-1/4 ' + 30 '-x+1/2, -y, -z-1/4 ' + 31 'x, -y, z ' + 32 'x, y+1/2, -z+1/4 ' +loop_ + _atom_site.label + _atom_site.type_symbol + _atom_site.site_symmetry_multiplicity + _atom_site.fract_x + _atom_site.fract_y + _atom_site.fract_z + _atom_site.occupancy + _atom_site.B_iso_or_equiv + Ti1 Ti+4 4 0 0 0 1 1.16(7) + O1 O-2 8 0 0 0.2081 1 1.81(15) +loop_ + _geom_bond_atom_site_label_1 + _geom_bond_atom_site_label_2 + _geom_bond_distance + _geom_bond_site_symmetry_1 + _geom_bond_site_symmetry_2 + Ti1 O1 1.9410(5) 1_555 13_545 + Ti1 O1 1.9410(5) 1_555 7_555 + Ti1 O1 1.9410(5) 1_555 13_555 + Ti1 O1 1.9410(5) 1_555 7_455 + Ti1 O1 1.9923(5) 1_555 5_555 + Ti1 O1 1.9923(5) 1_555 1_555 + Ti1 Ti1 3.0553(6) 1_555 6_545 + Ti1 Ti1 3.0553(6) 1_555 4_555 + Ti1 Ti1 3.0553(6) 1_555 6_555 + Ti1 Ti1 3.0553(6) 1_555 4_455 + O1 Ti1 1.9410(5) 1_555 6_545 + O1 Ti1 1.9410(5) 1_555 6_555 + O1 Ti1 1.9923(5) 1_555 1_555 + O1 O1 2.4776(5) 1_555 13_555 + O1 O1 2.4776(5) 1_555 13_545 + O1 O1 2.8030(7) 1_555 8_455 + O1 O1 2.8030(7) 1_555 8_545 + O1 O1 2.8030(7) 1_555 8_445 + O1 O1 2.8030(7) 1_555 8_555 + O1 O1 3.0553(6) 1_555 6_545 + O1 O1 3.0553(6) 1_555 7_555 + O1 O1 3.0553(6) 1_555 6_555 + O1 O1 3.0553(6) 1_555 7_455 + loop_ + _geom_angle_atom_site_label_1 + _geom_angle_atom_site_label_2 + _geom_angle_atom_site_label_3 + _geom_angle + _geom_angle_site_symmetry_1 + _geom_angle_site_symmetry_2 + _geom_angle_site_symmetry_3 + O1 Ti1 O1 92.4478(18) 7_555 1_555 13_545 + O1 Ti1 O1 92.4478(18) 13_555 1_555 7_555 + O1 Ti1 O1 156.146(9) 13_555 1_555 13_545 + O1 Ti1 O1 92.4478(18) 7_455 1_555 13_555 + O1 Ti1 O1 156.146(9) 7_455 1_555 7_555 + O1 Ti1 O1 92.4478(18) 7_455 1_555 13_545 + O1 Ti1 O1 78.073(4) 5_555 1_555 7_455 + O1 Ti1 O1 101.927(4) 5_555 1_555 13_555 + O1 Ti1 O1 78.073(4) 5_555 1_555 7_555 + O1 Ti1 O1 101.927(4) 5_555 1_555 13_545 + O1 Ti1 O1 180.000 1_555 1_555 5_555 + O1 Ti1 O1 101.927(4) 1_555 1_555 7_455 + O1 Ti1 O1 78.073(4) 1_555 1_555 13_555 + O1 Ti1 O1 101.927(4) 1_555 1_555 7_555 + O1 Ti1 O1 78.073(4) 1_555 1_555 13_545 + Ti1 Ti1 O1 38.431(11) 6_545 1_555 1_555 + Ti1 Ti1 O1 141.569(11) 6_545 1_555 5_555 + Ti1 Ti1 O1 99.317(5) 6_545 1_555 7_455 + Ti1 Ti1 O1 116.504(15) 6_545 1_555 13_555 + Ti1 Ti1 O1 99.317(5) 6_545 1_555 7_555 + Ti1 Ti1 O1 39.642(6) 6_545 1_555 13_545 + Ti1 Ti1 Ti1 127.853(13) 4_555 1_555 6_545 + Ti1 Ti1 O1 141.569(11) 4_555 1_555 1_555 + Ti1 Ti1 O1 38.431(11) 4_555 1_555 5_555 + Ti1 Ti1 O1 116.504(15) 4_555 1_555 7_455 + Ti1 Ti1 O1 99.317(5) 4_555 1_555 13_555 + Ti1 Ti1 O1 39.642(6) 4_555 1_555 7_555 + Ti1 Ti1 O1 99.317(5) 4_555 1_555 13_545 + Ti1 Ti1 Ti1 127.853(13) 6_555 1_555 4_555 + Ti1 Ti1 Ti1 76.86(2) 6_555 1_555 6_545 + Ti1 Ti1 O1 38.431(11) 6_555 1_555 1_555 + Ti1 Ti1 O1 141.569(11) 6_555 1_555 5_555 + Ti1 Ti1 O1 99.317(5) 6_555 1_555 7_455 + Ti1 Ti1 O1 39.642(6) 6_555 1_555 13_555 + Ti1 Ti1 O1 99.317(5) 6_555 1_555 7_555 + Ti1 Ti1 O1 116.504(15) 6_555 1_555 13_545 + Ti1 Ti1 Ti1 127.853(13) 4_455 1_555 6_555 + Ti1 Ti1 Ti1 76.86(2) 4_455 1_555 4_555 + Ti1 Ti1 Ti1 127.853(13) 4_455 1_555 6_545 + Ti1 Ti1 O1 141.569(11) 4_455 1_555 1_555 + Ti1 Ti1 O1 38.431(11) 4_455 1_555 5_555 + Ti1 Ti1 O1 39.642(6) 4_455 1_555 7_455 + Ti1 Ti1 O1 99.317(5) 4_455 1_555 13_555 + Ti1 Ti1 O1 116.504(15) 4_455 1_555 7_555 + Ti1 Ti1 O1 99.317(5) 4_455 1_555 13_545 + Ti1 O1 Ti1 156.146(9) 6_555 1_555 6_545 + Ti1 O1 Ti1 101.927(4) 1_555 1_555 6_555 + Ti1 O1 Ti1 101.927(4) 1_555 1_555 6_545 + O1 O1 Ti1 50.043(11) 13_555 1_555 1_555 + O1 O1 Ti1 51.884(15) 13_555 1_555 6_555 + O1 O1 Ti1 151.970(6) 13_555 1_555 6_545 + O1 O1 O1 100.09(2) 13_545 1_555 13_555 + O1 O1 Ti1 50.043(11) 13_545 1_555 1_555 + O1 O1 Ti1 151.970(6) 13_545 1_555 6_555 + O1 O1 Ti1 51.884(15) 13_545 1_555 6_545 + O1 O1 O1 134.6804(6) 8_455 1_555 13_545 + O1 O1 O1 70.395(12) 8_455 1_555 13_555 + O1 O1 Ti1 106.632(6) 8_455 1_555 1_555 + O1 O1 Ti1 43.7761(9) 8_455 1_555 6_555 + O1 O1 Ti1 127.139(5) 8_455 1_555 6_545 + O1 O1 O1 146.737(12) 8_545 1_555 8_455 + O1 O1 O1 70.395(12) 8_545 1_555 13_545 + O1 O1 O1 134.6804(6) 8_545 1_555 13_555 + O1 O1 Ti1 106.632(6) 8_545 1_555 1_555 + O1 O1 Ti1 127.139(5) 8_545 1_555 6_555 + O1 O1 Ti1 43.7761(9) 8_545 1_555 6_545 + O1 O1 O1 85.301(3) 8_445 1_555 8_545 + O1 O1 O1 85.301(3) 8_445 1_555 8_455 + O1 O1 O1 70.395(12) 8_445 1_555 13_545 + O1 O1 O1 134.6804(6) 8_445 1_555 13_555 + O1 O1 Ti1 106.632(6) 8_445 1_555 1_555 + O1 O1 Ti1 127.139(5) 8_445 1_555 6_555 + O1 O1 Ti1 43.7761(9) 8_445 1_555 6_545 + O1 O1 O1 146.737(12) 8_555 1_555 8_445 + O1 O1 O1 85.301(3) 8_555 1_555 8_545 + O1 O1 O1 85.301(3) 8_555 1_555 8_455 + O1 O1 O1 134.6804(6) 8_555 1_555 13_545 + O1 O1 O1 70.395(12) 8_555 1_555 13_555 + O1 O1 Ti1 106.632(6) 8_555 1_555 1_555 + O1 O1 Ti1 43.7761(9) 8_555 1_555 6_555 + O1 O1 Ti1 127.139(5) 8_555 1_555 6_545 + O1 O1 O1 101.357(13) 6_545 1_555 8_555 + O1 O1 O1 49.808722(13) 6_545 1_555 8_445 + O1 O1 O1 49.808722(13) 6_545 1_555 8_545 + O1 O1 O1 101.357(13) 6_545 1_555 8_455 + O1 O1 O1 91.53(2) 6_545 1_555 13_545 + O1 O1 O1 168.38853(12) 6_545 1_555 13_555 + O1 O1 Ti1 141.569(11) 6_545 1_555 1_555 + O1 O1 Ti1 116.504(15) 6_545 1_555 6_555 + O1 O1 Ti1 39.642(6) 6_545 1_555 6_545 + O1 O1 O1 127.853(13) 7_555 1_555 6_545 + O1 O1 O1 78.643(13) 7_555 1_555 8_555 + O1 O1 O1 130.191278(13) 7_555 1_555 8_445 + O1 O1 O1 78.643(13) 7_555 1_555 8_545 + O1 O1 O1 130.191278(13) 7_555 1_555 8_455 + O1 O1 O1 59.796(12) 7_555 1_555 13_545 + O1 O1 O1 59.796(12) 7_555 1_555 13_555 + O1 O1 Ti1 38.431(11) 7_555 1_555 1_555 + O1 O1 Ti1 99.317(5) 7_555 1_555 6_555 + O1 O1 Ti1 99.317(5) 7_555 1_555 6_545 + O1 O1 O1 127.853(13) 6_555 1_555 7_555 + O1 O1 O1 76.86(2) 6_555 1_555 6_545 + O1 O1 O1 49.808722(13) 6_555 1_555 8_555 + O1 O1 O1 101.357(13) 6_555 1_555 8_445 + O1 O1 O1 101.357(13) 6_555 1_555 8_545 + O1 O1 O1 49.808722(13) 6_555 1_555 8_455 + O1 O1 O1 168.38853(12) 6_555 1_555 13_545 + O1 O1 O1 91.53(2) 6_555 1_555 13_555 + O1 O1 Ti1 141.569(11) 6_555 1_555 1_555 + O1 O1 Ti1 39.642(6) 6_555 1_555 6_555 + O1 O1 Ti1 116.504(15) 6_555 1_555 6_545 + O1 O1 O1 127.853(13) 7_455 1_555 6_555 + O1 O1 O1 76.86(2) 7_455 1_555 7_555 + O1 O1 O1 127.853(13) 7_455 1_555 6_545 + O1 O1 O1 130.191278(13) 7_455 1_555 8_555 + O1 O1 O1 78.643(13) 7_455 1_555 8_445 + O1 O1 O1 130.191278(13) 7_455 1_555 8_545 + O1 O1 O1 78.643(13) 7_455 1_555 8_455 + O1 O1 O1 59.796(12) 7_455 1_555 13_545 + O1 O1 O1 59.796(12) 7_455 1_555 13_555 + O1 O1 Ti1 38.431(11) 7_455 1_555 1_555 + O1 O1 Ti1 99.317(5) 7_455 1_555 6_555 + O1 O1 Ti1 99.317(5) 7_455 1_555 6_545 +####### End powder crystal structure ####### + + +####### Begin powder crystal structure ####### +data_Rutile_130012 +_audit_dataset.id 3eb54f2e-5c48-4748-89f2-6d417efd205c + +_pd_phase.id Rutile_130012 +_pd_phase.name Rutile +_model.id Rutile_130012 +_structure.id Rutile_130012 +_space_group.id Rutile_130012 +_model.structure_id Rutile_130012 +_structure.diffrn_id 600C +_structure.space_group_id Rutile_130012 + +_cell.length_a 4.6178(13) +_cell.length_b 4.6178(13) +_cell.length_c 2.9773(12) +_cell.angle_alpha 90 +_cell.angle_beta 90 +_cell.angle_gamma 90 +_cell.volume 63.49(4) +_cell.formula_units_Z 2 +_chemical_formula.weight 79.8658 +_chemical_formula.sum +;O2 Ti +; +_pd_phase.density_diffrn 4.178(3) +_pd_phase.atten_coef_mu_calc 51.90(4) +_pd_phase.mass_atten_coef_mu_calc 124.239925 +_cell_measurement.theta_min 10 +_cell_measurement.theta_max 55.002982 +_space_group.crystal_system tetragonal +_space_group.name_H-M_alt +;P_42/m_n_m +; +loop_ + _space_group_symop.id + _space_group_symop.operation_xyz + 1 'x, y, z ' + 2 '-x, -y, z ' + 3 '-x+1/2, y+1/2, -z+1/2 ' + 4 '-x+1/2, y+1/2, z+1/2 ' + 5 '-y, -x, -z ' + 6 '-y, -x, z ' + 7 '-y+1/2, x+1/2, -z+1/2 ' + 8 '-y+1/2, x+1/2, z+1/2 ' + 9 'y, x, -z ' + 10 'y, x, z ' + 11 'y+1/2, -x+1/2, -z+1/2 ' + 12 'y+1/2, -x+1/2, z+1/2 ' + 13 'x, y, -z ' + 14 '-x, -y, -z ' + 15 'x+1/2, -y+1/2, -z+1/2 ' + 16 'x+1/2, -y+1/2, z+1/2 ' +loop_ + _atom_site.label + _atom_site.type_symbol + _atom_site.site_symmetry_multiplicity + _atom_site.fract_x + _atom_site.fract_y + _atom_site.fract_z + _atom_site.occupancy + _atom_site.B_iso_or_equiv + Ti1 Ti+4 2 0 0 0 1 1.16(7) + O1 O-2 4 0.30499 0.30499 0 1 1.81(15) +loop_ + _geom_bond_atom_site_label_1 + _geom_bond_atom_site_label_2 + _geom_bond_distance + _geom_bond_site_symmetry_1 + _geom_bond_site_symmetry_2 + Ti1 O1 1.9591(5) 1_555 11_454 + Ti1 O1 1.9591(5) 1_555 11_455 + Ti1 O1 1.9591(5) 1_555 3_544 + Ti1 O1 1.9591(5) 1_555 3_545 + Ti1 O1 1.9918(6) 1_555 1_555 + Ti1 O1 1.9918(6) 1_555 2_555 + Ti1 Ti1 2.9773(12) 1_555 1_554 + Ti1 Ti1 2.9773(12) 1_555 1_556 + O1 Ti1 1.9591(5) 1_555 3_554 + O1 Ti1 1.9591(5) 1_555 3_555 + O1 Ti1 1.9918(6) 1_555 1_555 + O1 O1 2.5471(7) 1_555 2_665 + O1 O1 2.7938(7) 1_555 3_554 + O1 O1 2.7938(7) 1_555 11_554 + O1 O1 2.7938(7) 1_555 3_545 + O1 O1 2.7938(7) 1_555 11_455 + O1 O1 2.7938(7) 1_555 3_555 + O1 O1 2.7938(7) 1_555 11_555 + O1 O1 2.7938(7) 1_555 11_454 + O1 O1 2.7938(7) 1_555 3_544 + O1 O1 2.9773(12) 1_555 1_556 + O1 O1 2.9773(12) 1_555 1_554 + loop_ + _geom_angle_atom_site_label_1 + _geom_angle_atom_site_label_2 + _geom_angle_atom_site_label_3 + _geom_angle + _geom_angle_site_symmetry_1 + _geom_angle_site_symmetry_2 + _geom_angle_site_symmetry_3 + O1 Ti1 O1 98.91(3) 11_455 1_555 11_454 + O1 Ti1 O1 180.000 3_544 1_555 11_455 + O1 Ti1 O1 81.09(3) 3_544 1_555 11_454 + O1 Ti1 O1 98.91(3) 3_545 1_555 3_544 + O1 Ti1 O1 81.09(3) 3_545 1_555 11_455 + O1 Ti1 O1 180.00000(10) 3_545 1_555 11_454 + O1 Ti1 O1 90.0000000000000(19) 1_555 1_555 3_545 + O1 Ti1 O1 90.0000000000002(19) 1_555 1_555 3_544 + O1 Ti1 O1 90.000 1_555 1_555 11_455 + O1 Ti1 O1 90.000 1_555 1_555 11_454 + O1 Ti1 O1 180.00000(11) 2_555 1_555 1_555 + O1 Ti1 O1 90.000 2_555 1_555 3_545 + O1 Ti1 O1 90.000 2_555 1_555 3_544 + O1 Ti1 O1 90.000 2_555 1_555 11_455 + O1 Ti1 O1 90.000 2_555 1_555 11_454 + Ti1 Ti1 O1 90.000 1_554 1_555 2_555 + Ti1 Ti1 O1 90.000 1_554 1_555 1_555 + Ti1 Ti1 O1 139.453(14) 1_554 1_555 3_545 + Ti1 Ti1 O1 40.547(14) 1_554 1_555 3_544 + Ti1 Ti1 O1 139.453(14) 1_554 1_555 11_455 + Ti1 Ti1 O1 40.547(14) 1_554 1_555 11_454 + Ti1 Ti1 Ti1 180.000 1_556 1_555 1_554 + Ti1 Ti1 O1 90.000 1_556 1_555 2_555 + Ti1 Ti1 O1 90.000 1_556 1_555 1_555 + Ti1 Ti1 O1 40.547(14) 1_556 1_555 3_545 + Ti1 Ti1 O1 139.453(14) 1_556 1_555 3_544 + Ti1 Ti1 O1 40.547(14) 1_556 1_555 11_455 + Ti1 Ti1 O1 139.453(14) 1_556 1_555 11_454 + Ti1 O1 Ti1 98.91(3) 3_555 1_555 3_554 + Ti1 O1 Ti1 130.547(14) 1_555 1_555 3_555 + Ti1 O1 Ti1 130.547(14) 1_555 1_555 3_554 + O1 O1 Ti1 180.000 2_665 1_555 1_555 + O1 O1 Ti1 49.453(14) 2_665 1_555 3_555 + O1 O1 Ti1 49.453(14) 2_665 1_555 3_554 + O1 O1 O1 62.881(4) 3_554 1_555 2_665 + O1 O1 Ti1 117.119(4) 3_554 1_555 1_555 + O1 O1 Ti1 96.23(2) 3_554 1_555 3_555 + O1 O1 Ti1 45.474(8) 3_554 1_555 3_554 + O1 O1 O1 90.948(16) 11_554 1_555 3_554 + O1 O1 O1 62.881(4) 11_554 1_555 2_665 + O1 O1 Ti1 117.119(4) 11_554 1_555 1_555 + O1 O1 Ti1 96.23(2) 11_554 1_555 3_555 + O1 O1 Ti1 45.474(8) 11_554 1_555 3_554 + O1 O1 O1 106.495(12) 3_545 1_555 11_554 + O1 O1 O1 159.052(3) 3_545 1_555 3_554 + O1 O1 O1 135.474(8) 3_545 1_555 2_665 + O1 O1 Ti1 44.526(8) 3_545 1_555 1_555 + O1 O1 Ti1 93.36(2) 3_545 1_555 3_555 + O1 O1 Ti1 150.268(4) 3_545 1_555 3_554 + O1 O1 O1 54.239(8) 11_455 1_555 3_545 + O1 O1 O1 159.052(3) 11_455 1_555 11_554 + O1 O1 O1 106.495(12) 11_455 1_555 3_554 + O1 O1 O1 135.474(8) 11_455 1_555 2_665 + O1 O1 Ti1 44.526(8) 11_455 1_555 1_555 + O1 O1 Ti1 93.36(2) 11_455 1_555 3_555 + O1 O1 Ti1 150.268(4) 11_455 1_555 3_554 + O1 O1 O1 73.505(12) 3_555 1_555 11_455 + O1 O1 O1 111.47(2) 3_555 1_555 3_545 + O1 O1 O1 125.761(8) 3_555 1_555 11_554 + O1 O1 O1 64.40(3) 3_555 1_555 3_554 + O1 O1 O1 62.881(4) 3_555 1_555 2_665 + O1 O1 Ti1 117.119(4) 3_555 1_555 1_555 + O1 O1 Ti1 45.474(8) 3_555 1_555 3_555 + O1 O1 Ti1 96.23(2) 3_555 1_555 3_554 + O1 O1 O1 90.948(16) 11_555 1_555 3_555 + O1 O1 O1 111.47(2) 11_555 1_555 11_455 + O1 O1 O1 73.505(12) 11_555 1_555 3_545 + O1 O1 O1 64.40(3) 11_555 1_555 11_554 + O1 O1 O1 125.761(8) 11_555 1_555 3_554 + O1 O1 O1 62.881(4) 11_555 1_555 2_665 + O1 O1 Ti1 117.119(4) 11_555 1_555 1_555 + O1 O1 Ti1 45.474(8) 11_555 1_555 3_555 + O1 O1 Ti1 96.23(2) 11_555 1_555 3_554 + O1 O1 O1 159.052(3) 11_454 1_555 11_555 + O1 O1 O1 106.495(12) 11_454 1_555 3_555 + O1 O1 O1 64.40(3) 11_454 1_555 11_455 + O1 O1 O1 89.052(16) 11_454 1_555 3_545 + O1 O1 O1 111.47(2) 11_454 1_555 11_554 + O1 O1 O1 73.505(12) 11_454 1_555 3_554 + O1 O1 O1 135.474(8) 11_454 1_555 2_665 + O1 O1 Ti1 44.526(8) 11_454 1_555 1_555 + O1 O1 Ti1 150.268(4) 11_454 1_555 3_555 + O1 O1 Ti1 93.36(2) 11_454 1_555 3_554 + O1 O1 O1 54.239(8) 3_544 1_555 11_454 + O1 O1 O1 106.495(12) 3_544 1_555 11_555 + O1 O1 O1 159.052(3) 3_544 1_555 3_555 + O1 O1 O1 89.052(16) 3_544 1_555 11_455 + O1 O1 O1 64.40(3) 3_544 1_555 3_545 + O1 O1 O1 73.505(12) 3_544 1_555 11_554 + O1 O1 O1 111.47(2) 3_544 1_555 3_554 + O1 O1 O1 135.474(8) 3_544 1_555 2_665 + O1 O1 Ti1 44.526(8) 3_544 1_555 1_555 + O1 O1 Ti1 150.268(4) 3_544 1_555 3_555 + O1 O1 Ti1 93.36(2) 3_544 1_555 3_554 + O1 O1 O1 122.198(13) 1_556 1_555 3_544 + O1 O1 O1 122.198(13) 1_556 1_555 11_454 + O1 O1 O1 57.802(13) 1_556 1_555 11_555 + O1 O1 O1 57.802(13) 1_556 1_555 3_555 + O1 O1 O1 57.802(13) 1_556 1_555 11_455 + O1 O1 O1 57.802(13) 1_556 1_555 3_545 + O1 O1 O1 122.198(13) 1_556 1_555 11_554 + O1 O1 O1 122.198(13) 1_556 1_555 3_554 + O1 O1 O1 90.000 1_556 1_555 2_665 + O1 O1 Ti1 90.000 1_556 1_555 1_555 + O1 O1 Ti1 40.547(14) 1_556 1_555 3_555 + O1 O1 Ti1 139.453(14) 1_556 1_555 3_554 + O1 O1 O1 180.000 1_554 1_555 1_556 + O1 O1 O1 57.802(13) 1_554 1_555 3_544 + O1 O1 O1 57.802(13) 1_554 1_555 11_454 + O1 O1 O1 122.198(13) 1_554 1_555 11_555 + O1 O1 O1 122.198(13) 1_554 1_555 3_555 + O1 O1 O1 122.198(13) 1_554 1_555 11_455 + O1 O1 O1 122.198(13) 1_554 1_555 3_545 + O1 O1 O1 57.802(13) 1_554 1_555 11_554 + O1 O1 O1 57.802(13) 1_554 1_555 3_554 + O1 O1 O1 90.000 1_554 1_555 2_665 + O1 O1 Ti1 90.000 1_554 1_555 1_555 + O1 O1 Ti1 139.453(14) 1_554 1_555 3_555 + O1 O1 Ti1 40.547(14) 1_554 1_555 3_554 +####### End powder crystal structure ####### + + +####### Begin phase and diffractogram information ####### +data_Anatase_130012_degaussa_raw_13 +_audit_dataset.id 3eb54f2e-5c48-4748-89f2-6d417efd205c +_pd_phase.id Anatase_130012 +_pd_diffractogram.id degaussa_raw_13 +_pd_phase_mass.percent 85.7(4) +loop_ +_refln.id +_refln.index_h +_refln.index_k +_refln.index_l +_refln.d_spacing +_refln.wavelength_id +_refln.F_squared_calc +_refln.F_squared_meas +004 0 0 4 2.393418 0 5.011094 5.016514 +008 0 0 8 1.196709 0 0.580932 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17.445061 13.429174 + 6188 108.237786 108.165976 19.000000 0.052632 17.529362 13.439864 + 6189 108.252045 108.180248 16.000000 0.062500 17.614522 13.450572 + 6190 108.266305 108.194520 20.000000 0.050000 17.700098 13.461300 + 6191 108.280564 108.208792 13.000000 0.076923 17.785608 13.472047 + 6192 108.294824 108.223063 27.000000 0.037037 17.870531 13.482812 + 6193 108.309083 108.237335 14.000000 0.071429 17.954317 13.493597 + 6194 108.323343 108.251607 10.000000 0.100000 18.036384 13.504400 + 6195 108.337602 108.265879 15.000000 0.066667 18.116131 13.515222 + 6196 108.351862 108.280151 15.000000 0.066667 18.192944 13.526064 + 6197 108.366121 108.294423 24.000000 0.041667 18.266208 13.536924 + 6198 108.380381 108.308695 26.000000 0.038462 18.335320 13.547803 + 6199 108.394640 108.322967 11.000000 0.090909 18.399702 13.558702 + 6200 108.408900 108.337238 18.000000 0.055556 18.458816 13.569619 + 6201 108.423159 108.351510 19.000000 0.052632 18.512184 13.580555 + 6202 108.437419 108.365782 16.000000 0.062500 18.559402 13.591511 + 6203 108.451678 108.380054 19.000000 0.052632 18.600152 13.602485 + 6204 108.465938 108.394326 25.000000 0.040000 18.634221 13.613479 + 6205 108.480197 108.408598 22.000000 0.045455 18.661504 13.624491 + 6206 108.494457 108.422870 16.000000 0.062500 18.682008 13.635523 + 6207 108.508716 108.437141 23.000000 0.043478 18.695853 13.646574 + 6208 108.522976 108.451413 15.000000 0.066667 18.703262 13.657644 + 6209 108.537235 108.465685 22.000000 0.045455 18.704548 13.668734 + 6210 108.551495 108.479957 17.000000 0.058824 18.700098 13.679842 + 6211 108.565754 108.494229 14.000000 0.071429 18.690357 13.690970 + 6212 108.580014 108.508501 22.000000 0.045455 18.675800 13.702116 + 6213 108.594273 108.522773 20.000000 0.050000 18.656917 13.713282 + 6214 108.608533 108.537045 17.000000 0.058824 18.634191 13.724468 + 6215 108.622792 108.551316 20.000000 0.050000 18.608088 13.735672 + 6216 108.637052 108.565588 18.000000 0.055556 18.579035 13.746896 + 6217 108.651311 108.579860 12.000000 0.083333 18.547419 13.758139 + 6218 108.665571 108.594132 23.000000 0.043478 18.513569 13.769402 + 6219 108.679830 108.608404 17.000000 0.058824 18.477760 13.780683 + 6220 108.694090 108.622676 18.000000 0.055556 18.440204 13.791984 + 6221 108.708349 108.636948 18.000000 0.055556 18.401056 13.803305 + 6222 108.722609 108.651220 18.000000 0.055556 18.360411 13.814644 + 6223 108.736868 108.665492 21.000000 0.047619 18.318312 13.826003 + 6224 108.751128 108.679763 21.000000 0.047619 18.274753 13.837382 + 6225 108.765387 108.694035 16.000000 0.062500 18.229691 13.848780 + 6226 108.779647 108.708307 25.000000 0.040000 18.183050 13.860197 + 6227 108.793906 108.722579 17.000000 0.058824 18.134737 13.871634 + 6228 108.808166 108.736851 15.000000 0.066667 18.084647 13.883090 + 6229 108.822425 108.751123 15.000000 0.066667 18.032677 13.894566 + 6230 108.836685 108.765395 12.000000 0.083333 17.978740 13.906061 + 6231 108.850944 108.779667 20.000000 0.050000 17.922777 13.917575 + 6232 108.865204 108.793939 12.000000 0.083333 17.864780 13.929109 + 6233 108.879463 108.808211 17.000000 0.058824 17.804782 13.940663 + 6234 108.893723 108.822482 18.000000 0.055556 17.742840 13.952236 + 6235 108.907982 108.836754 18.000000 0.055556 17.679051 13.963829 + 6236 108.922242 108.851026 14.000000 0.071429 17.613553 13.975441 + 6237 108.936501 108.865298 12.000000 0.083333 17.546526 13.987073 + 6238 108.950761 108.879570 9.000000 0.111111 17.478190 13.998724 + 6239 108.965020 108.893842 13.000000 0.076923 17.408795 14.010395 + 6240 108.979280 108.908114 14.000000 0.071429 17.338605 14.022086 + 6241 108.993539 108.922386 15.000000 0.066667 17.267899 14.033796 + 6242 109.007799 108.936658 14.000000 0.071429 17.196957 14.045526 + 6243 109.022058 108.950930 17.000000 0.058824 17.126055 14.057276 + 6244 109.036318 108.965202 17.000000 0.058824 17.055457 14.069045 + 6245 109.050577 108.979473 19.000000 0.052632 16.985418 14.080834 + 6246 109.064837 108.993745 18.000000 0.055556 16.916169 14.092643 + 6247 109.079096 109.008017 17.000000 0.058824 16.847925 14.104472 + 6248 109.093356 109.022289 20.000000 0.050000 16.780878 14.116320 + 6249 109.107615 109.036561 9.000000 0.111111 16.715197 14.128188 + 6250 109.121875 109.050833 22.000000 0.045455 16.651031 14.140076 + 6251 109.136134 109.065105 15.000000 0.066667 16.588503 14.151983 + 6252 109.150394 109.079377 16.000000 0.062500 16.527718 14.163911 + 6253 109.164653 109.093649 12.000000 0.083333 16.468762 14.175858 + 6254 109.178913 109.107921 15.000000 0.066667 16.411698 14.187825 + 6255 109.193172 109.122193 22.000000 0.045455 16.356576 14.199812 + 6256 109.207432 109.136465 12.000000 0.083333 16.303429 14.211819 + 6257 109.221691 109.150737 10.000000 0.100000 16.252277 14.223845 + 6258 109.235951 109.165008 18.000000 0.055556 16.203126 14.235892 + 6259 109.250210 109.179280 13.000000 0.076923 16.155971 14.247958 + 6260 109.264470 109.193552 20.000000 0.050000 16.110801 14.260045 + 6261 109.278729 109.207824 14.000000 0.071429 16.067593 14.272151 + 6262 109.292989 109.222096 23.000000 0.043478 16.026319 14.284277 + 6263 109.307248 109.236368 13.000000 0.076923 15.986944 14.296423 + 6264 109.321508 109.250640 14.000000 0.071429 15.949430 14.308590 + 6265 109.335767 109.264912 14.000000 0.071429 15.913734 14.320776 + 6266 109.350027 109.279184 13.000000 0.076923 15.879810 14.332982 + 6267 109.364286 109.293456 11.000000 0.090909 15.847608 14.345208 + 6268 109.378546 109.307728 16.000000 0.062500 15.817078 14.357455 + 6269 109.392805 109.322000 9.000000 0.111111 15.788166 14.369721 + 6270 109.407065 109.336272 16.000000 0.062500 15.760822 14.382008 + 6271 109.421324 109.350544 12.000000 0.083333 15.734998 14.394314 + 6272 109.435584 109.364816 16.000000 0.062500 15.710639 14.406641 + 6273 109.449843 109.379088 11.000000 0.090909 15.687688 14.418988 + 6274 109.464103 109.393360 12.000000 0.083333 15.666085 14.431355 + 6275 109.478362 109.407631 16.000000 0.062500 15.645771 14.443742 + 6276 109.492622 109.421903 15.000000 0.066667 15.626690 14.456149 + 6277 109.506881 109.436175 16.000000 0.062500 15.608788 14.468577 + 6278 109.521141 109.450447 11.000000 0.090909 15.592040 14.481024 + 6279 109.535400 109.464719 10.000000 0.100000 15.576479 14.493492 + 6280 109.549660 109.478991 15.000000 0.066667 15.562091 14.505980 + 6281 109.563919 109.493263 19.000000 0.052632 15.548780 14.518489 + 6282 109.578179 109.507535 19.000000 0.052632 15.536473 14.531017 + 6283 109.592438 109.521807 13.000000 0.076923 15.525122 14.543566 + 6284 109.606698 109.536079 13.000000 0.076923 15.514684 14.556135 + 6285 109.620957 109.550351 13.000000 0.076923 15.505120 14.568725 + 6286 109.635217 109.564623 13.000000 0.076923 15.496393 14.581335 + 6287 109.649476 109.578895 17.000000 0.058824 15.488466 14.593965 + 6288 109.663736 109.593167 19.000000 0.052632 15.481303 14.606615 + 6289 109.677995 109.607439 14.000000 0.071429 15.474870 14.619286 + 6290 109.692255 109.621711 14.000000 0.071429 15.469132 14.631978 + 6291 109.706514 109.635983 18.000000 0.055556 15.464055 14.644689 + 6292 109.720774 109.650255 13.000000 0.076923 15.459613 14.657421 + 6293 109.735033 109.664527 8.000000 0.125000 15.455793 14.670174 + 6294 109.749293 109.678799 15.000000 0.066667 15.452591 14.682947 + 6295 109.763552 109.693071 16.000000 0.062500 15.449977 14.695740 + 6296 109.777812 109.707343 12.000000 0.083333 15.447910 14.708554 + 6297 109.792071 109.721615 19.000000 0.052632 15.446361 14.721389 + 6298 109.806331 109.735887 15.000000 0.066667 15.445308 14.734244 + 6299 109.820590 109.750159 19.000000 0.052632 15.444730 14.747119 + 6300 109.834850 109.764431 15.000000 0.066667 15.444606 14.760015 + 6301 109.849109 109.778702 17.000000 0.058824 15.444918 14.772932 + 6302 109.863369 109.792974 9.000000 0.111111 15.445647 14.785869 + 6303 109.877628 109.807246 17.000000 0.058824 15.446776 14.798826 + 6304 109.891888 109.821518 17.000000 0.058824 15.448288 14.811805 + 6305 109.906147 109.835790 10.000000 0.100000 15.450168 14.824804 + 6306 109.920407 109.850062 12.000000 0.083333 15.452401 14.837823 + 6307 109.934666 109.864334 16.000000 0.062500 15.454972 14.850863 + 6308 109.948926 109.878606 21.000000 0.047619 15.457869 14.863924 + 6309 109.963185 109.892878 21.000000 0.047619 15.461078 14.877006 + 6310 109.977445 109.907150 12.000000 0.083333 15.464587 14.890108 + 6311 109.991704 109.921422 15.000000 0.066667 15.468385 14.903231 + 6312 110.005964 109.935694 12.000000 0.083333 15.472461 14.916374 +####### End powder diffraction data ####### + + +####### Begin wavelength information ####### +data_degaussa_raw_14_wavelength +_audit_dataset.id 3eb54f2e-5c48-4748-89f2-6d417efd205c +_diffrn_radiation.id big_tube +_diffrn_radiation.probe x-ray +loop_ +_diffrn_radiation_wavelength.id +_diffrn_radiation_wavelength.wt +_diffrn_radiation_wavelength.value +0 0.5691000 1.5405960 +1 0.0159000 1.5347530 +2 0.0762000 1.5410580 +3 0.2517000 1.5444100 +4 0.0871000 1.5447210 +_diffrn_source.current 40 +_diffrn_source.device tube +_diffrn_source.power 1600 +_diffrn_source.voltage 40 +_diffrn_source.target Cu +####### End wavelength information ####### + +####### Begin instrument information ####### +data_degaussa_raw_14_instrument +_audit_dataset.id 3eb54f2e-5c48-4748-89f2-6d417efd205c +_pd_instr.id INST +_pd_instr.radiation_id big_tube +_pd_instr.cons_illum_flag no +_pd_instr.divg_eq_mono_spec 0.6 +_pd_instr.detector_circle_radius 250 +_pd_instr.geometry Bragg-Brentano +_pd_instr.soller_ax_mono_spec 4 + +_pd_instr_detector.id A +_pd_instr_detector.instr_id INST +_pd_instr.divg_eq_spec_detc 6.84 +_pd_instr.soller_ax_spec_detc 4 +####### End instrument information ####### + +####### Begin preferred orientation information ####### +data_Rutile_140013_degaussa_raw_14_preferred_orientation +_audit_dataset.id 3eb54f2e-5c48-4748-89f2-6d417efd205c +_pd_phase.id Rutile_140013 +_pd_diffractogram.id degaussa_raw_14 +_pd_pref_orient.geom srefln +loop_ +_pd_pref_orient_March_Dollase.id +_pd_pref_orient_March_Dollase.hkl +_pd_pref_orient_March_Dollase.r +0 [ 1 1 0 ] 1.02(3) +####### End preferred orientation information ####### + +####### Begin powder crystal structure ####### +data_Anatase_140013 +_audit_dataset.id 3eb54f2e-5c48-4748-89f2-6d417efd205c + +_pd_phase.id Anatase_140013 +_pd_phase.name Anatase +_model.id Anatase_140013 +_structure.id ana_STR__14 +_space_group.id I_41/a_m_d_S +_model.structure_id ana_STR__14 +_structure.diffrn_id 650C +_structure.space_group_id I_41/a_m_d_S + +_cell.length_a 3.7990(8) +_cell.length_b 3.7990(8) +_cell.length_c 9.579(2) +_cell.angle_alpha 90 +_cell.angle_beta 90 +_cell.angle_gamma 90 +_cell.volume 138.25(7) +_cell.formula_units_Z 2 +_chemical_formula.weight 159.7316 +_chemical_formula.sum +;O2 Ti +; +_pd_phase.density_diffrn 3.8370(19) +_pd_phase.atten_coef_mu_calc 47.67(2) +_pd_phase.mass_atten_coef_mu_calc 124.239925 +_cell_measurement.theta_min 10 +_cell_measurement.theta_max 55.002982 +_space_group.crystal_system tetragonal +_space_group.name_H-M_alt +;I_41/a_m_d_S +; +loop_ + _space_group_symop.id + _space_group_symop.operation_xyz + 1 'x, y, z ' + 2 '-x, y, z ' + 3 '-x+1/2, -y+1/2, z+1/2 ' + 4 '-x+1/2, y, -z-1/4 ' + 5 '-y, -x, -z ' + 6 '-y, x+1/2, z+1/4 ' + 7 '-y+1/2, -x, z-1/4 ' + 8 '-y+1/2, x+1/2, -z+1/2 ' + 9 'y, -x, -z ' + 10 'y, x+1/2, z+1/4 ' + 11 'y+1/2, -x, z-1/4 ' + 12 'y+1/2, x+1/2, -z+1/2 ' + 13 'x, -y+1/2, -z+1/4 ' + 14 '-x, -y+1/2, -z+1/4 ' + 15 'x+1/2, -y+1/2, z+1/2 ' + 16 'x+1/2, y, -z-1/4 ' + 17 'x+1/2, y+1/2, z+1/2 ' + 18 '-x+1/2, y+1/2, z+1/2 ' + 19 '-x, -y, z ' + 20 '-x, y+1/2, -z+1/4 ' + 21 '-y+1/2, -x+1/2, -z+1/2 ' + 22 '-y+1/2, x, z-1/4 ' + 23 '-y, -x+1/2, z+1/4 ' + 24 '-y, x, -z ' + 25 'y+1/2, -x+1/2, -z+1/2 ' + 26 'y+1/2, x, z-1/4 ' + 27 'y, -x+1/2, z+1/4 ' + 28 'y, x, -z ' + 29 'x+1/2, -y, -z-1/4 ' + 30 '-x+1/2, -y, -z-1/4 ' + 31 'x, -y, z ' + 32 'x, y+1/2, -z+1/4 ' +loop_ + _atom_site.label + _atom_site.type_symbol + _atom_site.site_symmetry_multiplicity + _atom_site.fract_x + _atom_site.fract_y + _atom_site.fract_z + _atom_site.occupancy + _atom_site.B_iso_or_equiv + Ti1 Ti+4 4 0 0 0 1 1.07(7) + O1 O-2 8 0 0 0.2081 1 1.71(15) +loop_ + _geom_bond_atom_site_label_1 + _geom_bond_atom_site_label_2 + _geom_bond_distance + _geom_bond_site_symmetry_1 + _geom_bond_site_symmetry_2 + Ti1 O1 1.9415(4) 1_555 13_545 + Ti1 O1 1.9415(4) 1_555 7_555 + Ti1 O1 1.9415(4) 1_555 13_555 + Ti1 O1 1.9415(4) 1_555 7_455 + Ti1 O1 1.9934(5) 1_555 5_555 + Ti1 O1 1.9934(5) 1_555 1_555 + Ti1 Ti1 3.0567(5) 1_555 4_555 + Ti1 Ti1 3.0567(5) 1_555 6_545 + Ti1 Ti1 3.0567(5) 1_555 6_555 + Ti1 Ti1 3.0567(5) 1_555 4_455 + O1 Ti1 1.9415(4) 1_555 6_545 + O1 Ti1 1.9415(4) 1_555 6_555 + O1 Ti1 1.9934(5) 1_555 1_555 + O1 O1 2.4785(4) 1_555 13_555 + O1 O1 2.4785(4) 1_555 13_545 + O1 O1 2.8037(6) 1_555 8_455 + O1 O1 2.8037(6) 1_555 8_545 + O1 O1 2.8037(6) 1_555 8_445 + O1 O1 2.8037(6) 1_555 8_555 + O1 O1 3.0567(5) 1_555 6_545 + O1 O1 3.0567(5) 1_555 7_555 + O1 O1 3.0567(5) 1_555 6_555 + O1 O1 3.0567(5) 1_555 7_455 + loop_ + _geom_angle_atom_site_label_1 + _geom_angle_atom_site_label_2 + _geom_angle_atom_site_label_3 + _geom_angle + _geom_angle_site_symmetry_1 + _geom_angle_site_symmetry_2 + _geom_angle_site_symmetry_3 + O1 Ti1 O1 92.4495(15) 7_555 1_555 13_545 + O1 Ti1 O1 92.4495(15) 13_555 1_555 7_555 + O1 Ti1 O1 156.138(8) 13_555 1_555 13_545 + O1 Ti1 O1 92.4495(15) 7_455 1_555 13_555 + O1 Ti1 O1 156.138(8) 7_455 1_555 7_555 + O1 Ti1 O1 92.4495(15) 7_455 1_555 13_545 + O1 Ti1 O1 78.069(4) 5_555 1_555 7_455 + O1 Ti1 O1 101.931(4) 5_555 1_555 13_555 + O1 Ti1 O1 78.069(4) 5_555 1_555 7_555 + O1 Ti1 O1 101.931(4) 5_555 1_555 13_545 + O1 Ti1 O1 180.000 1_555 1_555 5_555 + O1 Ti1 O1 101.931(4) 1_555 1_555 7_455 + O1 Ti1 O1 78.069(4) 1_555 1_555 13_555 + O1 Ti1 O1 101.931(4) 1_555 1_555 7_555 + O1 Ti1 O1 78.069(4) 1_555 1_555 13_545 + Ti1 Ti1 O1 141.579(9) 4_555 1_555 1_555 + Ti1 Ti1 O1 38.421(9) 4_555 1_555 5_555 + Ti1 Ti1 O1 116.490(13) 4_555 1_555 7_455 + Ti1 Ti1 O1 99.321(4) 4_555 1_555 13_555 + Ti1 Ti1 O1 39.648(5) 4_555 1_555 7_555 + Ti1 Ti1 O1 99.321(4) 4_555 1_555 13_545 + Ti1 Ti1 Ti1 127.866(11) 6_545 1_555 4_555 + Ti1 Ti1 O1 38.421(9) 6_545 1_555 1_555 + Ti1 Ti1 O1 141.579(9) 6_545 1_555 5_555 + Ti1 Ti1 O1 99.321(4) 6_545 1_555 7_455 + Ti1 Ti1 O1 116.490(13) 6_545 1_555 13_555 + Ti1 Ti1 O1 99.321(4) 6_545 1_555 7_555 + Ti1 Ti1 O1 39.648(5) 6_545 1_555 13_545 + Ti1 Ti1 Ti1 76.843(18) 6_555 1_555 6_545 + Ti1 Ti1 Ti1 127.866(11) 6_555 1_555 4_555 + Ti1 Ti1 O1 38.421(9) 6_555 1_555 1_555 + Ti1 Ti1 O1 141.579(9) 6_555 1_555 5_555 + Ti1 Ti1 O1 99.321(4) 6_555 1_555 7_455 + Ti1 Ti1 O1 39.648(5) 6_555 1_555 13_555 + Ti1 Ti1 O1 99.321(4) 6_555 1_555 7_555 + Ti1 Ti1 O1 116.490(13) 6_555 1_555 13_545 + Ti1 Ti1 Ti1 127.866(11) 4_455 1_555 6_555 + Ti1 Ti1 Ti1 127.866(11) 4_455 1_555 6_545 + Ti1 Ti1 Ti1 76.843(18) 4_455 1_555 4_555 + Ti1 Ti1 O1 141.579(9) 4_455 1_555 1_555 + Ti1 Ti1 O1 38.421(9) 4_455 1_555 5_555 + Ti1 Ti1 O1 39.648(5) 4_455 1_555 7_455 + Ti1 Ti1 O1 99.321(4) 4_455 1_555 13_555 + Ti1 Ti1 O1 116.490(13) 4_455 1_555 7_555 + Ti1 Ti1 O1 99.321(4) 4_455 1_555 13_545 + Ti1 O1 Ti1 156.138(8) 6_555 1_555 6_545 + Ti1 O1 Ti1 101.931(4) 1_555 1_555 6_555 + Ti1 O1 Ti1 101.931(4) 1_555 1_555 6_545 + O1 O1 Ti1 50.033(9) 13_555 1_555 1_555 + O1 O1 Ti1 51.898(13) 13_555 1_555 6_555 + O1 O1 Ti1 151.964(5) 13_555 1_555 6_545 + O1 O1 O1 100.065(18) 13_545 1_555 13_555 + O1 O1 Ti1 50.033(9) 13_545 1_555 1_555 + O1 O1 Ti1 151.964(5) 13_545 1_555 6_555 + O1 O1 Ti1 51.898(13) 13_545 1_555 6_545 + O1 O1 O1 134.6810(5) 8_455 1_555 13_545 + O1 O1 O1 70.407(11) 8_455 1_555 13_555 + O1 O1 Ti1 106.637(5) 8_455 1_555 1_555 + O1 O1 Ti1 43.7753(8) 8_455 1_555 6_555 + O1 O1 Ti1 127.134(5) 8_455 1_555 6_545 + O1 O1 O1 146.726(10) 8_545 1_555 8_455 + O1 O1 O1 70.407(11) 8_545 1_555 13_545 + O1 O1 O1 134.6810(5) 8_545 1_555 13_555 + O1 O1 Ti1 106.637(5) 8_545 1_555 1_555 + O1 O1 Ti1 127.134(5) 8_545 1_555 6_555 + O1 O1 Ti1 43.7753(8) 8_545 1_555 6_545 + O1 O1 O1 85.298(3) 8_445 1_555 8_545 + O1 O1 O1 85.298(3) 8_445 1_555 8_455 + O1 O1 O1 70.407(11) 8_445 1_555 13_545 + O1 O1 O1 134.6810(5) 8_445 1_555 13_555 + O1 O1 Ti1 106.637(5) 8_445 1_555 1_555 + O1 O1 Ti1 127.134(5) 8_445 1_555 6_555 + O1 O1 Ti1 43.7753(8) 8_445 1_555 6_545 + O1 O1 O1 146.726(10) 8_555 1_555 8_445 + O1 O1 O1 85.298(3) 8_555 1_555 8_545 + O1 O1 O1 85.298(3) 8_555 1_555 8_455 + O1 O1 O1 134.6810(5) 8_555 1_555 13_545 + O1 O1 O1 70.407(11) 8_555 1_555 13_555 + O1 O1 Ti1 106.637(5) 8_555 1_555 1_555 + O1 O1 Ti1 43.7753(8) 8_555 1_555 6_555 + O1 O1 Ti1 127.134(5) 8_555 1_555 6_545 + O1 O1 O1 101.345(11) 6_545 1_555 8_555 + O1 O1 O1 49.808733(10) 6_545 1_555 8_445 + O1 O1 O1 49.808733(10) 6_545 1_555 8_545 + O1 O1 O1 101.345(11) 6_545 1_555 8_455 + O1 O1 O1 91.546(18) 6_545 1_555 13_545 + O1 O1 O1 168.38864(10) 6_545 1_555 13_555 + O1 O1 Ti1 141.579(9) 6_545 1_555 1_555 + O1 O1 Ti1 116.490(13) 6_545 1_555 6_555 + O1 O1 Ti1 39.648(5) 6_545 1_555 6_545 + O1 O1 O1 127.866(11) 7_555 1_555 6_545 + O1 O1 O1 78.655(11) 7_555 1_555 8_555 + O1 O1 O1 130.191267(10) 7_555 1_555 8_445 + O1 O1 O1 78.655(11) 7_555 1_555 8_545 + O1 O1 O1 130.191267(10) 7_555 1_555 8_455 + O1 O1 O1 59.784(11) 7_555 1_555 13_545 + O1 O1 O1 59.784(11) 7_555 1_555 13_555 + O1 O1 Ti1 38.421(9) 7_555 1_555 1_555 + O1 O1 Ti1 99.321(4) 7_555 1_555 6_555 + O1 O1 Ti1 99.321(4) 7_555 1_555 6_545 + O1 O1 O1 127.866(11) 6_555 1_555 7_555 + O1 O1 O1 76.843(18) 6_555 1_555 6_545 + O1 O1 O1 49.808733(10) 6_555 1_555 8_555 + O1 O1 O1 101.345(11) 6_555 1_555 8_445 + O1 O1 O1 101.345(11) 6_555 1_555 8_545 + O1 O1 O1 49.808733(10) 6_555 1_555 8_455 + O1 O1 O1 168.38864(10) 6_555 1_555 13_545 + O1 O1 O1 91.546(18) 6_555 1_555 13_555 + O1 O1 Ti1 141.579(9) 6_555 1_555 1_555 + O1 O1 Ti1 39.648(5) 6_555 1_555 6_555 + O1 O1 Ti1 116.490(13) 6_555 1_555 6_545 + O1 O1 O1 127.866(11) 7_455 1_555 6_555 + O1 O1 O1 76.843(18) 7_455 1_555 7_555 + O1 O1 O1 127.866(11) 7_455 1_555 6_545 + O1 O1 O1 130.191267(10) 7_455 1_555 8_555 + O1 O1 O1 78.655(11) 7_455 1_555 8_445 + O1 O1 O1 130.191267(10) 7_455 1_555 8_545 + O1 O1 O1 78.655(11) 7_455 1_555 8_455 + O1 O1 O1 59.784(11) 7_455 1_555 13_545 + O1 O1 O1 59.784(11) 7_455 1_555 13_555 + O1 O1 Ti1 38.421(9) 7_455 1_555 1_555 + O1 O1 Ti1 99.321(4) 7_455 1_555 6_555 + O1 O1 Ti1 99.321(4) 7_455 1_555 6_545 +####### End powder crystal structure ####### + + +####### Begin powder crystal structure ####### +data_Rutile_140013 +_audit_dataset.id 3eb54f2e-5c48-4748-89f2-6d417efd205c + +_pd_phase.id Rutile_140013 +_pd_phase.name Rutile +_model.id Rutile_140013 +_structure.id Rutile_140013 +_space_group.id Rutile_140013 +_model.structure_id Rutile_140013 +_structure.diffrn_id 650C +_structure.space_group_id Rutile_140013 + +_cell.length_a 4.6183(11) +_cell.length_b 4.6183(11) +_cell.length_c 2.9796(9) +_cell.angle_alpha 90 +_cell.angle_beta 90 +_cell.angle_gamma 90 +_cell.volume 63.55(4) +_cell.formula_units_Z 2 +_chemical_formula.weight 79.8658 +_chemical_formula.sum +;O2 Ti +; +_pd_phase.density_diffrn 4.174(2) +_pd_phase.atten_coef_mu_calc 51.85(3) +_pd_phase.mass_atten_coef_mu_calc 124.239925 +_cell_measurement.theta_min 10 +_cell_measurement.theta_max 55.002982 +_space_group.crystal_system tetragonal +_space_group.name_H-M_alt +;P_42/m_n_m +; +loop_ + _space_group_symop.id + _space_group_symop.operation_xyz + 1 'x, y, z ' + 2 '-x, -y, z ' + 3 '-x+1/2, y+1/2, -z+1/2 ' + 4 '-x+1/2, y+1/2, z+1/2 ' + 5 '-y, -x, -z ' + 6 '-y, -x, z ' + 7 '-y+1/2, x+1/2, -z+1/2 ' + 8 '-y+1/2, x+1/2, z+1/2 ' + 9 'y, x, -z ' + 10 'y, x, z ' + 11 'y+1/2, -x+1/2, -z+1/2 ' + 12 'y+1/2, -x+1/2, z+1/2 ' + 13 'x, y, -z ' + 14 '-x, -y, -z ' + 15 'x+1/2, -y+1/2, -z+1/2 ' + 16 'x+1/2, -y+1/2, z+1/2 ' +loop_ + _atom_site.label + _atom_site.type_symbol + _atom_site.site_symmetry_multiplicity + _atom_site.fract_x + _atom_site.fract_y + _atom_site.fract_z + _atom_site.occupancy + _atom_site.B_iso_or_equiv + Ti1 Ti+4 2 0 0 0 1 1.07(7) + O1 O-2 4 0.30499 0.30499 0 1 1.71(15) +loop_ + _geom_bond_atom_site_label_1 + _geom_bond_atom_site_label_2 + _geom_bond_distance + _geom_bond_site_symmetry_1 + _geom_bond_site_symmetry_2 + Ti1 O1 1.9600(4) 1_555 11_454 + Ti1 O1 1.9600(4) 1_555 11_455 + Ti1 O1 1.9600(4) 1_555 3_544 + Ti1 O1 1.9600(4) 1_555 3_545 + Ti1 O1 1.9920(5) 1_555 1_555 + Ti1 O1 1.9920(5) 1_555 2_555 + Ti1 Ti1 2.9796(9) 1_555 1_554 + Ti1 Ti1 2.9796(9) 1_555 1_556 + O1 Ti1 1.9600(4) 1_555 3_554 + O1 Ti1 1.9600(4) 1_555 3_555 + O1 Ti1 1.9920(5) 1_555 1_555 + O1 O1 2.5473(6) 1_555 2_665 + O1 O1 2.7946(5) 1_555 3_554 + O1 O1 2.7946(5) 1_555 11_554 + O1 O1 2.7946(5) 1_555 3_545 + O1 O1 2.7946(5) 1_555 11_455 + O1 O1 2.7946(5) 1_555 3_555 + O1 O1 2.7946(5) 1_555 11_555 + O1 O1 2.7946(5) 1_555 3_544 + O1 O1 2.7946(5) 1_555 11_454 + O1 O1 2.9796(9) 1_555 1_556 + O1 O1 2.9796(9) 1_555 1_554 + loop_ + _geom_angle_atom_site_label_1 + _geom_angle_atom_site_label_2 + _geom_angle_atom_site_label_3 + _geom_angle + _geom_angle_site_symmetry_1 + _geom_angle_site_symmetry_2 + _geom_angle_site_symmetry_3 + O1 Ti1 O1 98.94(2) 11_455 1_555 11_454 + O1 Ti1 O1 180.000 3_544 1_555 11_455 + O1 Ti1 O1 81.06(2) 3_544 1_555 11_454 + O1 Ti1 O1 98.94(2) 3_545 1_555 3_544 + O1 Ti1 O1 81.06(2) 3_545 1_555 11_455 + O1 Ti1 O1 180.000 3_545 1_555 11_454 + O1 Ti1 O1 90.000 1_555 1_555 3_545 + O1 Ti1 O1 90.000 1_555 1_555 3_544 + O1 Ti1 O1 90.000 1_555 1_555 11_455 + O1 Ti1 O1 90.0000000000002(15) 1_555 1_555 11_454 + O1 Ti1 O1 180.00000(9) 2_555 1_555 1_555 + O1 Ti1 O1 90.000 2_555 1_555 3_545 + O1 Ti1 O1 90.000 2_555 1_555 3_544 + O1 Ti1 O1 90.000 2_555 1_555 11_455 + O1 Ti1 O1 90.000 2_555 1_555 11_454 + Ti1 Ti1 O1 90.000 1_554 1_555 2_555 + Ti1 Ti1 O1 90.000 1_554 1_555 1_555 + Ti1 Ti1 O1 139.472(11) 1_554 1_555 3_545 + Ti1 Ti1 O1 40.528(11) 1_554 1_555 3_544 + Ti1 Ti1 O1 139.472(11) 1_554 1_555 11_455 + Ti1 Ti1 O1 40.528(11) 1_554 1_555 11_454 + Ti1 Ti1 Ti1 180.000 1_556 1_555 1_554 + Ti1 Ti1 O1 90.000 1_556 1_555 2_555 + Ti1 Ti1 O1 90.000 1_556 1_555 1_555 + Ti1 Ti1 O1 40.528(11) 1_556 1_555 3_545 + Ti1 Ti1 O1 139.472(11) 1_556 1_555 3_544 + Ti1 Ti1 O1 40.528(11) 1_556 1_555 11_455 + Ti1 Ti1 O1 139.472(11) 1_556 1_555 11_454 + Ti1 O1 Ti1 98.94(2) 3_555 1_555 3_554 + Ti1 O1 Ti1 130.528(11) 1_555 1_555 3_555 + Ti1 O1 Ti1 130.528(11) 1_555 1_555 3_554 + O1 O1 Ti1 180.000 2_665 1_555 1_555 + O1 O1 Ti1 49.472(11) 2_665 1_555 3_555 + O1 O1 Ti1 49.472(11) 2_665 1_555 3_554 + O1 O1 O1 62.886(3) 3_554 1_555 2_665 + O1 O1 Ti1 117.114(3) 3_554 1_555 1_555 + O1 O1 Ti1 96.260(16) 3_554 1_555 3_555 + O1 O1 Ti1 45.463(6) 3_554 1_555 3_554 + O1 O1 O1 90.926(13) 11_554 1_555 3_554 + O1 O1 O1 62.886(3) 11_554 1_555 2_665 + O1 O1 Ti1 117.114(3) 11_554 1_555 1_555 + O1 O1 Ti1 96.260(16) 11_554 1_555 3_555 + O1 O1 Ti1 45.463(6) 11_554 1_555 3_554 + O1 O1 O1 106.511(9) 3_545 1_555 11_554 + O1 O1 O1 159.056(2) 3_545 1_555 3_554 + O1 O1 O1 135.463(6) 3_545 1_555 2_665 + O1 O1 Ti1 44.537(6) 3_545 1_555 1_555 + O1 O1 Ti1 93.324(19) 3_545 1_555 3_555 + O1 O1 Ti1 150.273(3) 3_545 1_555 3_554 + O1 O1 O1 54.228(6) 11_455 1_555 3_545 + O1 O1 O1 159.056(2) 11_455 1_555 11_554 + O1 O1 O1 106.511(9) 11_455 1_555 3_554 + O1 O1 O1 135.463(6) 11_455 1_555 2_665 + O1 O1 Ti1 44.537(6) 11_455 1_555 1_555 + O1 O1 Ti1 93.324(19) 11_455 1_555 3_555 + O1 O1 Ti1 150.273(3) 11_455 1_555 3_554 + O1 O1 O1 73.489(9) 3_555 1_555 11_455 + O1 O1 O1 111.441(19) 3_555 1_555 3_545 + O1 O1 O1 125.772(6) 3_555 1_555 11_554 + O1 O1 O1 64.43(2) 3_555 1_555 3_554 + O1 O1 O1 62.886(3) 3_555 1_555 2_665 + O1 O1 Ti1 117.114(3) 3_555 1_555 1_555 + O1 O1 Ti1 45.463(6) 3_555 1_555 3_555 + O1 O1 Ti1 96.260(16) 3_555 1_555 3_554 + O1 O1 O1 90.926(13) 11_555 1_555 3_555 + O1 O1 O1 111.441(19) 11_555 1_555 11_455 + O1 O1 O1 73.489(9) 11_555 1_555 3_545 + O1 O1 O1 64.43(2) 11_555 1_555 11_554 + O1 O1 O1 125.772(6) 11_555 1_555 3_554 + O1 O1 O1 62.886(3) 11_555 1_555 2_665 + O1 O1 Ti1 117.114(3) 11_555 1_555 1_555 + O1 O1 Ti1 45.463(6) 11_555 1_555 3_555 + O1 O1 Ti1 96.260(16) 11_555 1_555 3_554 + O1 O1 O1 106.511(9) 3_544 1_555 11_555 + O1 O1 O1 159.056(2) 3_544 1_555 3_555 + O1 O1 O1 89.074(13) 3_544 1_555 11_455 + O1 O1 O1 64.43(2) 3_544 1_555 3_545 + O1 O1 O1 73.489(9) 3_544 1_555 11_554 + O1 O1 O1 111.441(19) 3_544 1_555 3_554 + O1 O1 O1 135.463(6) 3_544 1_555 2_665 + O1 O1 Ti1 44.537(6) 3_544 1_555 1_555 + O1 O1 Ti1 150.273(3) 3_544 1_555 3_555 + O1 O1 Ti1 93.324(19) 3_544 1_555 3_554 + O1 O1 O1 54.228(6) 11_454 1_555 3_544 + O1 O1 O1 159.056(2) 11_454 1_555 11_555 + O1 O1 O1 106.511(9) 11_454 1_555 3_555 + O1 O1 O1 64.43(2) 11_454 1_555 11_455 + O1 O1 O1 89.074(13) 11_454 1_555 3_545 + O1 O1 O1 111.441(19) 11_454 1_555 11_554 + O1 O1 O1 73.489(9) 11_454 1_555 3_554 + O1 O1 O1 135.463(6) 11_454 1_555 2_665 + O1 O1 Ti1 44.537(6) 11_454 1_555 1_555 + O1 O1 Ti1 150.273(3) 11_454 1_555 3_555 + O1 O1 Ti1 93.324(19) 11_454 1_555 3_554 + O1 O1 O1 122.215(10) 1_556 1_555 11_454 + O1 O1 O1 122.215(10) 1_556 1_555 3_544 + O1 O1 O1 57.785(10) 1_556 1_555 11_555 + O1 O1 O1 57.785(10) 1_556 1_555 3_555 + O1 O1 O1 57.785(10) 1_556 1_555 11_455 + O1 O1 O1 57.785(10) 1_556 1_555 3_545 + O1 O1 O1 122.215(10) 1_556 1_555 11_554 + O1 O1 O1 122.215(10) 1_556 1_555 3_554 + O1 O1 O1 90.000 1_556 1_555 2_665 + O1 O1 Ti1 90.000 1_556 1_555 1_555 + O1 O1 Ti1 40.528(11) 1_556 1_555 3_555 + O1 O1 Ti1 139.472(11) 1_556 1_555 3_554 + O1 O1 O1 180.000 1_554 1_555 1_556 + O1 O1 O1 57.785(10) 1_554 1_555 11_454 + O1 O1 O1 57.785(10) 1_554 1_555 3_544 + O1 O1 O1 122.215(10) 1_554 1_555 11_555 + O1 O1 O1 122.215(10) 1_554 1_555 3_555 + O1 O1 O1 122.215(10) 1_554 1_555 11_455 + O1 O1 O1 122.215(10) 1_554 1_555 3_545 + O1 O1 O1 57.785(10) 1_554 1_555 11_554 + O1 O1 O1 57.785(10) 1_554 1_555 3_554 + O1 O1 O1 90.000 1_554 1_555 2_665 + O1 O1 Ti1 90.000 1_554 1_555 1_555 + O1 O1 Ti1 139.472(11) 1_554 1_555 3_555 + O1 O1 Ti1 40.528(11) 1_554 1_555 3_554 +####### End powder crystal structure ####### + + +####### Begin phase and diffractogram information ####### +data_Anatase_140013_degaussa_raw_14 +_audit_dataset.id 3eb54f2e-5c48-4748-89f2-6d417efd205c +_pd_phase.id Anatase_140013 +_pd_diffractogram.id degaussa_raw_14 +_pd_phase_mass.percent 83.4(4) +loop_ +_refln.id +_refln.index_h +_refln.index_k +_refln.index_l +_refln.d_spacing +_refln.wavelength_id +_refln.F_squared_calc +_refln.F_squared_meas +004 0 0 4 2.394774 0 4.734092 4.727476 +008 0 0 8 1.197387 0 0.561010 0.556488 +101 1 0 1 3.531456 0 9.666289 9.729882 +103 1 0 3 2.444340 0 1.221035 1.196827 +105 1 0 5 1.710616 0 8.808588 8.879377 +107 1 0 7 1.287466 0 0.645354 0.627056 +109 1 0 9 1.024882 0 2.238974 2.597939 +112 1 1 2 2.342968 0 1.525131 1.541809 +116 1 1 6 1.372434 0 5.069681 5.650999 +200 2 0 0 1.899524 0 10.866342 10.881909 +202 2 0 2 1.765728 0 0.000000 0.000000 +204 2 0 4 1.488206 0 9.264641 10.364847 +206 2 0 6 1.222170 0 0.000000 0.000000 +208 2 0 8 1.012934 0 1.622213 1.877401 +211 2 1 1 1.672877 0 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+ 6223 108.736868 108.662517 10.000000 0.100000 17.159124 12.782324 + 6224 108.751128 108.676789 21.000000 0.047619 17.108489 12.791224 + 6225 108.765387 108.691061 15.000000 0.066667 17.055588 12.800141 + 6226 108.779647 108.705334 19.000000 0.052632 17.000304 12.809075 + 6227 108.793906 108.719606 14.000000 0.071429 16.942567 12.818025 + 6228 108.808166 108.733879 19.000000 0.052632 16.882357 12.826992 + 6229 108.822425 108.748151 15.000000 0.066667 16.819712 12.835976 + 6230 108.836685 108.762423 11.000000 0.090909 16.754735 12.844976 + 6231 108.850944 108.776696 11.000000 0.090909 16.687618 12.853993 + 6232 108.865204 108.790968 19.000000 0.052632 16.618610 12.863026 + 6233 108.879463 108.805241 18.000000 0.055556 16.547904 12.872076 + 6234 108.893723 108.819513 15.000000 0.066667 16.475676 12.881143 + 6235 108.907982 108.833785 14.000000 0.071429 16.402163 12.890227 + 6236 108.922242 108.848058 14.000000 0.071429 16.327625 12.899327 + 6237 108.936501 108.862330 15.000000 0.066667 16.252330 12.908444 + 6238 108.950761 108.876603 8.000000 0.125000 16.176553 12.917578 + 6239 108.965020 108.890875 27.000000 0.037037 16.100568 12.926729 + 6240 108.979280 108.905148 11.000000 0.090909 16.024646 12.935896 + 6241 108.993539 108.919420 21.000000 0.047619 15.949051 12.945080 + 6242 109.007799 108.933692 20.000000 0.050000 15.874036 12.954281 + 6243 109.022058 108.947965 18.000000 0.055556 15.799840 12.963499 + 6244 109.036318 108.962237 12.000000 0.083333 15.726682 12.972733 + 6245 109.050577 108.976510 20.000000 0.050000 15.654765 12.981985 + 6246 109.064837 108.990782 14.000000 0.071429 15.584269 12.991253 + 6247 109.079096 109.005055 14.000000 0.071429 15.515354 13.000538 + 6248 109.093356 109.019327 15.000000 0.066667 15.448155 13.009841 + 6249 109.107615 109.033600 14.000000 0.071429 15.382786 13.019160 + 6250 109.121875 109.047872 22.000000 0.045455 15.319342 13.028495 + 6251 109.136134 109.062144 14.000000 0.071429 15.257895 13.037848 + 6252 109.150394 109.076417 26.000000 0.038462 15.198498 13.047218 + 6253 109.164653 109.090689 13.000000 0.076923 15.141189 13.056605 + 6254 109.178913 109.104962 15.000000 0.066667 15.085988 13.066009 + 6255 109.193172 109.119234 15.000000 0.066667 15.032901 13.075429 + 6256 109.207432 109.133507 15.000000 0.066667 14.981925 13.084867 + 6257 109.221691 109.147779 17.000000 0.058824 14.933042 13.094322 + 6258 109.235951 109.162052 22.000000 0.045455 14.886227 13.103793 + 6259 109.250210 109.176324 18.000000 0.055556 14.841446 13.113282 + 6260 109.264470 109.190596 18.000000 0.055556 14.798661 13.122788 + 6261 109.278729 109.204869 13.000000 0.076923 14.757825 13.132311 + 6262 109.292989 109.219141 14.000000 0.071429 14.718888 13.141851 + 6263 109.307248 109.233414 19.000000 0.052632 14.681796 13.151408 + 6264 109.321508 109.247686 13.000000 0.076923 14.646493 13.160982 + 6265 109.335767 109.261959 12.000000 0.083333 14.612921 13.170573 + 6266 109.350027 109.276231 12.000000 0.083333 14.581033 13.180182 + 6267 109.364286 109.290504 18.000000 0.055556 14.550802 13.189807 + 6268 109.378546 109.304776 18.000000 0.055556 14.522173 13.199450 + 6269 109.392805 109.319049 15.000000 0.066667 14.495065 13.209110 + 6270 109.407065 109.333321 11.000000 0.090909 14.469417 13.218787 + 6271 109.421324 109.347593 12.000000 0.083333 14.445169 13.228481 + 6272 109.435584 109.361866 17.000000 0.058824 14.422266 13.238192 + 6273 109.449843 109.376138 10.000000 0.100000 14.400653 13.247921 + 6274 109.464103 109.390411 12.000000 0.083333 14.380275 13.257667 + 6275 109.478362 109.404683 16.000000 0.062500 14.361077 13.267430 + 6276 109.492622 109.418956 14.000000 0.071429 14.343007 13.277211 + 6277 109.506881 109.433228 21.000000 0.047619 14.326011 13.287008 + 6278 109.521141 109.447501 14.000000 0.071429 14.310048 13.296823 + 6279 109.535400 109.461773 18.000000 0.055556 14.295097 13.306656 + 6280 109.549660 109.476046 18.000000 0.055556 14.281149 13.316505 + 6281 109.563919 109.490318 12.000000 0.083333 14.268156 13.326372 + 6282 109.578179 109.504591 15.000000 0.066667 14.256049 13.336257 + 6283 109.592438 109.518863 10.000000 0.100000 14.244784 13.346158 + 6284 109.606698 109.533136 10.000000 0.100000 14.234323 13.356077 + 6285 109.620957 109.547408 7.000000 0.142857 14.224629 13.366014 + 6286 109.635217 109.561681 15.000000 0.066667 14.215669 13.375967 + 6287 109.649476 109.575953 17.000000 0.058824 14.207410 13.385939 + 6288 109.663736 109.590225 19.000000 0.052632 14.199821 13.395927 + 6289 109.677995 109.604498 15.000000 0.066667 14.192872 13.405934 + 6290 109.692255 109.618770 12.000000 0.083333 14.186536 13.415957 + 6291 109.706514 109.633043 11.000000 0.090909 14.180784 13.425998 + 6292 109.720774 109.647315 11.000000 0.090909 14.175591 13.436057 + 6293 109.735033 109.661588 16.000000 0.062500 14.170932 13.446133 + 6294 109.749293 109.675860 10.000000 0.100000 14.166785 13.456226 + 6295 109.763552 109.690133 16.000000 0.062500 14.163127 13.466337 + 6296 109.777812 109.704405 13.000000 0.076923 14.159936 13.476466 + 6297 109.792071 109.718678 14.000000 0.071429 14.157193 13.486612 + 6298 109.806331 109.732950 13.000000 0.076923 14.154879 13.496776 + 6299 109.820590 109.747223 10.000000 0.100000 14.152975 13.506957 + 6300 109.834850 109.761495 18.000000 0.055556 14.151465 13.517156 + 6301 109.849109 109.775768 11.000000 0.090909 14.150331 13.527372 + 6302 109.863369 109.790040 18.000000 0.055556 14.149559 13.537606 + 6303 109.877628 109.804313 18.000000 0.055556 14.149133 13.547858 + 6304 109.891888 109.818585 11.000000 0.090909 14.149040 13.558128 + 6305 109.906147 109.832858 17.000000 0.058824 14.149267 13.568415 + 6306 109.920407 109.847130 10.000000 0.100000 14.149800 13.578719 + 6307 109.934666 109.861403 7.000000 0.142857 14.150629 13.589042 + 6308 109.948926 109.875675 6.000000 0.166667 14.151741 13.599382 + 6309 109.963185 109.889948 10.000000 0.100000 14.153126 13.609740 + 6310 109.977445 109.904220 22.000000 0.045455 14.154775 13.620115 + 6311 109.991704 109.918493 9.000000 0.111111 14.156676 13.630508 + 6312 110.005964 109.932765 19.000000 0.052632 14.158822 13.640919 +####### End powder diffraction data ####### + + +####### Begin wavelength information ####### +data_degaussa_raw_15_wavelength +_audit_dataset.id 3eb54f2e-5c48-4748-89f2-6d417efd205c +_diffrn_radiation.id big_tube +_diffrn_radiation.probe x-ray +loop_ +_diffrn_radiation_wavelength.id +_diffrn_radiation_wavelength.wt +_diffrn_radiation_wavelength.value +0 0.5691000 1.5405960 +1 0.0159000 1.5347530 +2 0.0762000 1.5410580 +3 0.2517000 1.5444100 +4 0.0871000 1.5447210 +_diffrn_source.current 40 +_diffrn_source.device tube +_diffrn_source.power 1600 +_diffrn_source.voltage 40 +_diffrn_source.target Cu +####### End wavelength information ####### + +####### Begin instrument information ####### +data_degaussa_raw_15_instrument +_audit_dataset.id 3eb54f2e-5c48-4748-89f2-6d417efd205c +_pd_instr.id INST +_pd_instr.radiation_id big_tube +_pd_instr.cons_illum_flag no +_pd_instr.divg_eq_mono_spec 0.6 +_pd_instr.detector_circle_radius 250 +_pd_instr.geometry Bragg-Brentano +_pd_instr.soller_ax_mono_spec 4 + +_pd_instr_detector.id A +_pd_instr_detector.instr_id INST +_pd_instr.divg_eq_spec_detc 6.84 +_pd_instr.soller_ax_spec_detc 4 +####### End instrument information ####### + +####### Begin preferred orientation information ####### +data_Rutile_150014_degaussa_raw_15_preferred_orientation +_audit_dataset.id 3eb54f2e-5c48-4748-89f2-6d417efd205c +_pd_phase.id Rutile_150014 +_pd_diffractogram.id degaussa_raw_15 +_pd_pref_orient.geom srefln +loop_ +_pd_pref_orient_March_Dollase.id +_pd_pref_orient_March_Dollase.hkl +_pd_pref_orient_March_Dollase.r +0 [ 1 1 0 ] 1.00(2) +####### End preferred orientation information ####### + +####### Begin powder crystal structure ####### +data_Anatase_150014 +_audit_dataset.id 3eb54f2e-5c48-4748-89f2-6d417efd205c + +_pd_phase.id Anatase_150014 +_pd_phase.name Anatase +_model.id Anatase_150014 +_structure.id ana_STR__15 +_space_group.id I_41/a_m_d_S +_model.structure_id ana_STR__15 +_structure.diffrn_id 700C +_structure.space_group_id I_41/a_m_d_S + +_cell.length_a 3.8006(7) +_cell.length_b 3.8006(7) +_cell.length_c 9.5861(19) +_cell.angle_alpha 90 +_cell.angle_beta 90 +_cell.angle_gamma 90 +_cell.volume 138.47(6) +_cell.formula_units_Z 2 +_chemical_formula.weight 159.7316 +_chemical_formula.sum +;O2 Ti +; +_pd_phase.density_diffrn 3.8310(16) +_pd_phase.atten_coef_mu_calc 47.60(2) +_pd_phase.mass_atten_coef_mu_calc 124.239925 +_cell_measurement.theta_min 10 +_cell_measurement.theta_max 55.002982 +_space_group.crystal_system tetragonal +_space_group.name_H-M_alt +;I_41/a_m_d_S +; +loop_ + _space_group_symop.id + _space_group_symop.operation_xyz + 1 'x, y, z ' + 2 '-x, y, z ' + 3 '-x+1/2, -y+1/2, z+1/2 ' + 4 '-x+1/2, y, -z-1/4 ' + 5 '-y, -x, -z ' + 6 '-y, x+1/2, z+1/4 ' + 7 '-y+1/2, -x, z-1/4 ' + 8 '-y+1/2, x+1/2, -z+1/2 ' + 9 'y, -x, -z ' + 10 'y, x+1/2, z+1/4 ' + 11 'y+1/2, -x, z-1/4 ' + 12 'y+1/2, x+1/2, -z+1/2 ' + 13 'x, -y+1/2, -z+1/4 ' + 14 '-x, -y+1/2, -z+1/4 ' + 15 'x+1/2, -y+1/2, z+1/2 ' + 16 'x+1/2, y, -z-1/4 ' + 17 'x+1/2, y+1/2, z+1/2 ' + 18 '-x+1/2, y+1/2, z+1/2 ' + 19 '-x, -y, z ' + 20 '-x, y+1/2, -z+1/4 ' + 21 '-y+1/2, -x+1/2, -z+1/2 ' + 22 '-y+1/2, x, z-1/4 ' + 23 '-y, -x+1/2, z+1/4 ' + 24 '-y, x, -z ' + 25 'y+1/2, -x+1/2, -z+1/2 ' + 26 'y+1/2, x, z-1/4 ' + 27 'y, -x+1/2, z+1/4 ' + 28 'y, x, -z ' + 29 'x+1/2, -y, -z-1/4 ' + 30 '-x+1/2, -y, -z-1/4 ' + 31 'x, -y, z ' + 32 'x, y+1/2, -z+1/4 ' +loop_ + _atom_site.label + _atom_site.type_symbol + _atom_site.site_symmetry_multiplicity + _atom_site.fract_x + _atom_site.fract_y + _atom_site.fract_z + _atom_site.occupancy + _atom_site.B_iso_or_equiv + Ti1 Ti+4 4 0 0 0 1 1.23(7) + O1 O-2 8 0 0 0.2081 1 1.86(15) +loop_ + _geom_bond_atom_site_label_1 + _geom_bond_atom_site_label_2 + _geom_bond_distance + _geom_bond_site_symmetry_1 + _geom_bond_site_symmetry_2 + Ti1 O1 1.9423(3) 1_555 13_545 + Ti1 O1 1.9423(3) 1_555 7_555 + Ti1 O1 1.9423(3) 1_555 13_555 + Ti1 O1 1.9423(3) 1_555 7_455 + Ti1 O1 1.9949(4) 1_555 5_555 + Ti1 O1 1.9949(4) 1_555 1_555 + Ti1 Ti1 3.0585(4) 1_555 4_555 + Ti1 Ti1 3.0585(4) 1_555 6_545 + Ti1 Ti1 3.0585(4) 1_555 6_555 + Ti1 Ti1 3.0585(4) 1_555 4_455 + O1 Ti1 1.9423(3) 1_555 6_545 + O1 Ti1 1.9423(3) 1_555 6_555 + O1 Ti1 1.9949(4) 1_555 1_555 + O1 O1 2.4798(3) 1_555 13_555 + O1 O1 2.4798(3) 1_555 13_545 + O1 O1 2.8049(5) 1_555 8_545 + O1 O1 2.8049(5) 1_555 8_455 + O1 O1 2.8049(5) 1_555 8_445 + O1 O1 2.8049(5) 1_555 8_555 + O1 O1 3.0585(4) 1_555 6_545 + O1 O1 3.0585(4) 1_555 7_555 + O1 O1 3.0585(4) 1_555 6_555 + O1 O1 3.0585(4) 1_555 7_455 + loop_ + _geom_angle_atom_site_label_1 + _geom_angle_atom_site_label_2 + _geom_angle_atom_site_label_3 + _geom_angle + _geom_angle_site_symmetry_1 + _geom_angle_site_symmetry_2 + _geom_angle_site_symmetry_3 + O1 Ti1 O1 92.4510(13) 7_555 1_555 13_545 + O1 Ti1 O1 92.4510(13) 13_555 1_555 7_555 + O1 Ti1 O1 156.131(6) 13_555 1_555 13_545 + O1 Ti1 O1 92.4510(13) 7_455 1_555 13_555 + O1 Ti1 O1 156.131(6) 7_455 1_555 7_555 + O1 Ti1 O1 92.4510(13) 7_455 1_555 13_545 + O1 Ti1 O1 78.065(3) 5_555 1_555 7_455 + O1 Ti1 O1 101.935(3) 5_555 1_555 13_555 + O1 Ti1 O1 78.065(3) 5_555 1_555 7_555 + O1 Ti1 O1 101.935(3) 5_555 1_555 13_545 + O1 Ti1 O1 180.000 1_555 1_555 5_555 + O1 Ti1 O1 101.935(3) 1_555 1_555 7_455 + O1 Ti1 O1 78.065(3) 1_555 1_555 13_555 + O1 Ti1 O1 101.935(3) 1_555 1_555 7_555 + O1 Ti1 O1 78.065(3) 1_555 1_555 13_545 + Ti1 Ti1 O1 141.588(7) 4_555 1_555 1_555 + Ti1 Ti1 O1 38.412(7) 4_555 1_555 5_555 + Ti1 Ti1 O1 116.478(11) 4_555 1_555 7_455 + Ti1 Ti1 O1 99.325(3) 4_555 1_555 13_555 + Ti1 Ti1 O1 39.653(4) 4_555 1_555 7_555 + Ti1 Ti1 O1 99.325(3) 4_555 1_555 13_545 + Ti1 Ti1 Ti1 127.877(9) 6_545 1_555 4_555 + Ti1 Ti1 O1 38.412(7) 6_545 1_555 1_555 + Ti1 Ti1 O1 141.588(7) 6_545 1_555 5_555 + Ti1 Ti1 O1 99.325(3) 6_545 1_555 7_455 + Ti1 Ti1 O1 116.478(11) 6_545 1_555 13_555 + Ti1 Ti1 O1 99.325(3) 6_545 1_555 7_555 + Ti1 Ti1 O1 39.653(4) 6_545 1_555 13_545 + Ti1 Ti1 Ti1 76.825(15) 6_555 1_555 6_545 + Ti1 Ti1 Ti1 127.877(9) 6_555 1_555 4_555 + Ti1 Ti1 O1 38.412(7) 6_555 1_555 1_555 + Ti1 Ti1 O1 141.588(7) 6_555 1_555 5_555 + Ti1 Ti1 O1 99.325(3) 6_555 1_555 7_455 + Ti1 Ti1 O1 39.653(4) 6_555 1_555 13_555 + Ti1 Ti1 O1 99.325(3) 6_555 1_555 7_555 + Ti1 Ti1 O1 116.478(11) 6_555 1_555 13_545 + Ti1 Ti1 Ti1 127.877(9) 4_455 1_555 6_555 + Ti1 Ti1 Ti1 127.877(9) 4_455 1_555 6_545 + Ti1 Ti1 Ti1 76.825(15) 4_455 1_555 4_555 + Ti1 Ti1 O1 141.588(7) 4_455 1_555 1_555 + Ti1 Ti1 O1 38.412(7) 4_455 1_555 5_555 + Ti1 Ti1 O1 39.653(4) 4_455 1_555 7_455 + Ti1 Ti1 O1 99.325(3) 4_455 1_555 13_555 + Ti1 Ti1 O1 116.478(11) 4_455 1_555 7_555 + Ti1 Ti1 O1 99.325(3) 4_455 1_555 13_545 + Ti1 O1 Ti1 156.131(6) 6_555 1_555 6_545 + Ti1 O1 Ti1 101.935(3) 1_555 1_555 6_555 + Ti1 O1 Ti1 101.935(3) 1_555 1_555 6_545 + O1 O1 Ti1 50.024(8) 13_555 1_555 1_555 + O1 O1 Ti1 51.911(11) 13_555 1_555 6_555 + O1 O1 Ti1 151.958(4) 13_555 1_555 6_545 + O1 O1 O1 100.047(15) 13_545 1_555 13_555 + O1 O1 Ti1 50.024(8) 13_545 1_555 1_555 + O1 O1 Ti1 151.958(4) 13_545 1_555 6_555 + O1 O1 Ti1 51.911(11) 13_545 1_555 6_545 + O1 O1 O1 70.417(9) 8_545 1_555 13_545 + O1 O1 O1 134.6815(4) 8_545 1_555 13_555 + O1 O1 Ti1 106.642(4) 8_545 1_555 1_555 + O1 O1 Ti1 127.129(4) 8_545 1_555 6_555 + O1 O1 Ti1 43.7745(6) 8_545 1_555 6_545 + O1 O1 O1 146.716(8) 8_455 1_555 8_545 + O1 O1 O1 134.6815(4) 8_455 1_555 13_545 + O1 O1 O1 70.417(9) 8_455 1_555 13_555 + O1 O1 Ti1 106.642(4) 8_455 1_555 1_555 + O1 O1 Ti1 43.7745(6) 8_455 1_555 6_555 + O1 O1 Ti1 127.129(4) 8_455 1_555 6_545 + O1 O1 O1 85.295(2) 8_445 1_555 8_455 + O1 O1 O1 85.295(2) 8_445 1_555 8_545 + O1 O1 O1 70.417(9) 8_445 1_555 13_545 + O1 O1 O1 134.6815(4) 8_445 1_555 13_555 + O1 O1 Ti1 106.642(4) 8_445 1_555 1_555 + O1 O1 Ti1 127.129(4) 8_445 1_555 6_555 + O1 O1 Ti1 43.7745(6) 8_445 1_555 6_545 + O1 O1 O1 146.716(8) 8_555 1_555 8_445 + O1 O1 O1 85.295(2) 8_555 1_555 8_455 + O1 O1 O1 85.295(2) 8_555 1_555 8_545 + O1 O1 O1 134.6815(4) 8_555 1_555 13_545 + O1 O1 O1 70.417(9) 8_555 1_555 13_555 + O1 O1 Ti1 106.642(4) 8_555 1_555 1_555 + O1 O1 Ti1 43.7745(6) 8_555 1_555 6_555 + O1 O1 Ti1 127.129(4) 8_555 1_555 6_545 + O1 O1 O1 101.334(9) 6_545 1_555 8_555 + O1 O1 O1 49.808742(7) 6_545 1_555 8_445 + O1 O1 O1 101.334(9) 6_545 1_555 8_455 + O1 O1 O1 49.808742(7) 6_545 1_555 8_545 + O1 O1 O1 91.564(15) 6_545 1_555 13_545 + O1 O1 O1 168.38874(8) 6_545 1_555 13_555 + O1 O1 Ti1 141.588(7) 6_545 1_555 1_555 + O1 O1 Ti1 116.478(11) 6_545 1_555 6_555 + O1 O1 Ti1 39.653(4) 6_545 1_555 6_545 + O1 O1 O1 127.877(9) 7_555 1_555 6_545 + O1 O1 O1 78.666(9) 7_555 1_555 8_555 + O1 O1 O1 130.191258(7) 7_555 1_555 8_445 + O1 O1 O1 130.191258(7) 7_555 1_555 8_455 + O1 O1 O1 78.666(9) 7_555 1_555 8_545 + O1 O1 O1 59.774(9) 7_555 1_555 13_545 + O1 O1 O1 59.774(9) 7_555 1_555 13_555 + O1 O1 Ti1 38.412(7) 7_555 1_555 1_555 + O1 O1 Ti1 99.325(3) 7_555 1_555 6_555 + O1 O1 Ti1 99.325(3) 7_555 1_555 6_545 + O1 O1 O1 127.877(9) 6_555 1_555 7_555 + O1 O1 O1 76.825(15) 6_555 1_555 6_545 + O1 O1 O1 49.808742(7) 6_555 1_555 8_555 + O1 O1 O1 101.334(9) 6_555 1_555 8_445 + O1 O1 O1 49.808742(7) 6_555 1_555 8_455 + O1 O1 O1 101.334(9) 6_555 1_555 8_545 + O1 O1 O1 168.38874(8) 6_555 1_555 13_545 + O1 O1 O1 91.564(15) 6_555 1_555 13_555 + O1 O1 Ti1 141.588(7) 6_555 1_555 1_555 + O1 O1 Ti1 39.653(4) 6_555 1_555 6_555 + O1 O1 Ti1 116.478(11) 6_555 1_555 6_545 + O1 O1 O1 127.877(9) 7_455 1_555 6_555 + O1 O1 O1 76.825(15) 7_455 1_555 7_555 + O1 O1 O1 127.877(9) 7_455 1_555 6_545 + O1 O1 O1 130.191258(7) 7_455 1_555 8_555 + O1 O1 O1 78.666(9) 7_455 1_555 8_445 + O1 O1 O1 78.666(9) 7_455 1_555 8_455 + O1 O1 O1 130.191258(7) 7_455 1_555 8_545 + O1 O1 O1 59.774(9) 7_455 1_555 13_545 + O1 O1 O1 59.774(9) 7_455 1_555 13_555 + O1 O1 Ti1 38.412(7) 7_455 1_555 1_555 + O1 O1 Ti1 99.325(3) 7_455 1_555 6_555 + O1 O1 Ti1 99.325(3) 7_455 1_555 6_545 +####### End powder crystal structure ####### + + +####### Begin powder crystal structure ####### +data_Rutile_150014 +_audit_dataset.id 3eb54f2e-5c48-4748-89f2-6d417efd205c + +_pd_phase.id Rutile_150014 +_pd_phase.name Rutile +_model.id Rutile_150014 +_structure.id Rutile_150014 +_space_group.id Rutile_150014 +_model.structure_id Rutile_150014 +_structure.diffrn_id 700C +_structure.space_group_id Rutile_150014 + +_cell.length_a 4.6216(8) +_cell.length_b 4.6216(8) +_cell.length_c 2.9805(7) +_cell.angle_alpha 90 +_cell.angle_beta 90 +_cell.angle_gamma 90 +_cell.volume 63.66(3) +_cell.formula_units_Z 2 +_chemical_formula.weight 79.8658 +_chemical_formula.sum +;O2 Ti +; +_pd_phase.density_diffrn 4.1664(18) +_pd_phase.atten_coef_mu_calc 51.76(2) +_pd_phase.mass_atten_coef_mu_calc 124.239925 +_cell_measurement.theta_min 10 +_cell_measurement.theta_max 55.002982 +_space_group.crystal_system tetragonal +_space_group.name_H-M_alt +;P_42/m_n_m +; +loop_ + _space_group_symop.id + _space_group_symop.operation_xyz + 1 'x, y, z ' + 2 '-x, -y, z ' + 3 '-x+1/2, y+1/2, -z+1/2 ' + 4 '-x+1/2, y+1/2, z+1/2 ' + 5 '-y, -x, -z ' + 6 '-y, -x, z ' + 7 '-y+1/2, x+1/2, -z+1/2 ' + 8 '-y+1/2, x+1/2, z+1/2 ' + 9 'y, x, -z ' + 10 'y, x, z ' + 11 'y+1/2, -x+1/2, -z+1/2 ' + 12 'y+1/2, -x+1/2, z+1/2 ' + 13 'x, y, -z ' + 14 '-x, -y, -z ' + 15 'x+1/2, -y+1/2, -z+1/2 ' + 16 'x+1/2, -y+1/2, z+1/2 ' +loop_ + _atom_site.label + _atom_site.type_symbol + _atom_site.site_symmetry_multiplicity + _atom_site.fract_x + _atom_site.fract_y + _atom_site.fract_z + _atom_site.occupancy + _atom_site.B_iso_or_equiv + Ti1 Ti+4 2 0 0 0 1 1.23(7) + O1 O-2 4 0.30499 0.30499 0 1 1.86(15) +loop_ + _geom_bond_atom_site_label_1 + _geom_bond_atom_site_label_2 + _geom_bond_distance + _geom_bond_site_symmetry_1 + _geom_bond_site_symmetry_2 + Ti1 O1 1.9610(3) 1_555 3_544 + Ti1 O1 1.9610(3) 1_555 11_454 + Ti1 O1 1.9610(3) 1_555 11_455 + Ti1 O1 1.9610(3) 1_555 3_545 + Ti1 O1 1.9934(4) 1_555 1_555 + Ti1 O1 1.9934(4) 1_555 2_555 + Ti1 Ti1 2.9805(7) 1_555 1_554 + Ti1 Ti1 2.9805(7) 1_555 1_556 + O1 Ti1 1.9610(3) 1_555 3_554 + O1 Ti1 1.9610(3) 1_555 3_555 + O1 Ti1 1.9934(4) 1_555 1_555 + O1 O1 2.5492(5) 1_555 2_665 + O1 O1 2.7963(4) 1_555 3_554 + O1 O1 2.7963(4) 1_555 11_554 + O1 O1 2.7963(4) 1_555 3_545 + O1 O1 2.7963(4) 1_555 11_455 + O1 O1 2.7963(4) 1_555 3_555 + O1 O1 2.7963(4) 1_555 11_555 + O1 O1 2.7963(4) 1_555 3_544 + O1 O1 2.7963(4) 1_555 11_454 + O1 O1 2.9805(7) 1_555 1_556 + O1 O1 2.9805(7) 1_555 1_554 + loop_ + _geom_angle_atom_site_label_1 + _geom_angle_atom_site_label_2 + _geom_angle_atom_site_label_3 + _geom_angle + _geom_angle_site_symmetry_1 + _geom_angle_site_symmetry_2 + _geom_angle_site_symmetry_3 + O1 Ti1 O1 81.079(16) 11_454 1_555 3_544 + O1 Ti1 O1 98.921(16) 11_455 1_555 11_454 + O1 Ti1 O1 180.000 11_455 1_555 3_544 + O1 Ti1 O1 81.079(16) 3_545 1_555 11_455 + O1 Ti1 O1 180.000 3_545 1_555 11_454 + O1 Ti1 O1 98.921(16) 3_545 1_555 3_544 + O1 Ti1 O1 90.000 1_555 1_555 3_545 + O1 Ti1 O1 90.000 1_555 1_555 11_455 + O1 Ti1 O1 90.0000000000002(12) 1_555 1_555 11_454 + O1 Ti1 O1 90.0000000000002(12) 1_555 1_555 3_544 + O1 Ti1 O1 180.000 2_555 1_555 1_555 + O1 Ti1 O1 90.000 2_555 1_555 3_545 + O1 Ti1 O1 90.000 2_555 1_555 11_455 + O1 Ti1 O1 90.000 2_555 1_555 11_454 + O1 Ti1 O1 90.000 2_555 1_555 3_544 + Ti1 Ti1 O1 90.000 1_554 1_555 2_555 + Ti1 Ti1 O1 90.000 1_554 1_555 1_555 + Ti1 Ti1 O1 139.460(8) 1_554 1_555 3_545 + Ti1 Ti1 O1 139.460(8) 1_554 1_555 11_455 + Ti1 Ti1 O1 40.540(8) 1_554 1_555 11_454 + Ti1 Ti1 O1 40.540(8) 1_554 1_555 3_544 + Ti1 Ti1 Ti1 180.000 1_556 1_555 1_554 + Ti1 Ti1 O1 90.000 1_556 1_555 2_555 + Ti1 Ti1 O1 90.000 1_556 1_555 1_555 + Ti1 Ti1 O1 40.540(8) 1_556 1_555 3_545 + Ti1 Ti1 O1 40.540(8) 1_556 1_555 11_455 + Ti1 Ti1 O1 139.460(8) 1_556 1_555 11_454 + Ti1 Ti1 O1 139.460(8) 1_556 1_555 3_544 + Ti1 O1 Ti1 98.921(16) 3_555 1_555 3_554 + Ti1 O1 Ti1 130.540(8) 1_555 1_555 3_555 + Ti1 O1 Ti1 130.540(8) 1_555 1_555 3_554 + O1 O1 Ti1 180.00000(10) 2_665 1_555 1_555 + O1 O1 Ti1 49.460(8) 2_665 1_555 3_555 + O1 O1 Ti1 49.460(8) 2_665 1_555 3_554 + O1 O1 O1 62.883(2) 3_554 1_555 2_665 + O1 O1 Ti1 117.117(2) 3_554 1_555 1_555 + O1 O1 Ti1 96.243(12) 3_554 1_555 3_555 + O1 O1 Ti1 45.470(5) 3_554 1_555 3_554 + O1 O1 O1 90.940(10) 11_554 1_555 3_554 + O1 O1 O1 62.883(2) 11_554 1_555 2_665 + O1 O1 Ti1 117.117(2) 11_554 1_555 1_555 + O1 O1 Ti1 96.243(12) 11_554 1_555 3_555 + O1 O1 Ti1 45.470(5) 11_554 1_555 3_554 + O1 O1 O1 106.501(7) 3_545 1_555 11_554 + O1 O1 O1 159.0538(17) 3_545 1_555 3_554 + O1 O1 O1 135.470(5) 3_545 1_555 2_665 + O1 O1 Ti1 44.530(5) 3_545 1_555 1_555 + O1 O1 Ti1 93.345(14) 3_545 1_555 3_555 + O1 O1 Ti1 150.270(2) 3_545 1_555 3_554 + O1 O1 O1 54.235(5) 11_455 1_555 3_545 + O1 O1 O1 159.0538(17) 11_455 1_555 11_554 + O1 O1 O1 106.501(7) 11_455 1_555 3_554 + O1 O1 O1 135.470(5) 11_455 1_555 2_665 + O1 O1 Ti1 44.530(5) 11_455 1_555 1_555 + O1 O1 Ti1 93.345(14) 11_455 1_555 3_555 + O1 O1 Ti1 150.270(2) 11_455 1_555 3_554 + O1 O1 O1 73.499(7) 3_555 1_555 11_455 + O1 O1 O1 111.460(14) 3_555 1_555 3_545 + O1 O1 O1 125.765(5) 3_555 1_555 11_554 + O1 O1 O1 64.409(15) 3_555 1_555 3_554 + O1 O1 O1 62.883(2) 3_555 1_555 2_665 + O1 O1 Ti1 117.117(2) 3_555 1_555 1_555 + O1 O1 Ti1 45.470(5) 3_555 1_555 3_555 + O1 O1 Ti1 96.243(12) 3_555 1_555 3_554 + O1 O1 O1 90.940(10) 11_555 1_555 3_555 + O1 O1 O1 111.460(14) 11_555 1_555 11_455 + O1 O1 O1 73.499(7) 11_555 1_555 3_545 + O1 O1 O1 64.409(15) 11_555 1_555 11_554 + O1 O1 O1 125.765(5) 11_555 1_555 3_554 + O1 O1 O1 62.883(2) 11_555 1_555 2_665 + O1 O1 Ti1 117.117(2) 11_555 1_555 1_555 + O1 O1 Ti1 45.470(5) 11_555 1_555 3_555 + O1 O1 Ti1 96.243(12) 11_555 1_555 3_554 + O1 O1 O1 106.501(7) 3_544 1_555 11_555 + O1 O1 O1 159.0538(17) 3_544 1_555 3_555 + O1 O1 O1 89.060(10) 3_544 1_555 11_455 + O1 O1 O1 64.409(15) 3_544 1_555 3_545 + O1 O1 O1 73.499(7) 3_544 1_555 11_554 + O1 O1 O1 111.460(14) 3_544 1_555 3_554 + O1 O1 O1 135.470(5) 3_544 1_555 2_665 + O1 O1 Ti1 44.530(5) 3_544 1_555 1_555 + O1 O1 Ti1 150.270(2) 3_544 1_555 3_555 + O1 O1 Ti1 93.345(14) 3_544 1_555 3_554 + O1 O1 O1 54.235(5) 11_454 1_555 3_544 + O1 O1 O1 159.0538(17) 11_454 1_555 11_555 + O1 O1 O1 106.501(7) 11_454 1_555 3_555 + O1 O1 O1 64.409(15) 11_454 1_555 11_455 + O1 O1 O1 89.060(10) 11_454 1_555 3_545 + O1 O1 O1 111.460(14) 11_454 1_555 11_554 + O1 O1 O1 73.499(7) 11_454 1_555 3_554 + O1 O1 O1 135.470(5) 11_454 1_555 2_665 + O1 O1 Ti1 44.530(5) 11_454 1_555 1_555 + O1 O1 Ti1 150.270(2) 11_454 1_555 3_555 + O1 O1 Ti1 93.345(14) 11_454 1_555 3_554 + O1 O1 O1 122.205(7) 1_556 1_555 11_454 + O1 O1 O1 122.205(7) 1_556 1_555 3_544 + O1 O1 O1 57.795(7) 1_556 1_555 11_555 + O1 O1 O1 57.795(7) 1_556 1_555 3_555 + O1 O1 O1 57.795(7) 1_556 1_555 11_455 + O1 O1 O1 57.795(7) 1_556 1_555 3_545 + O1 O1 O1 122.205(7) 1_556 1_555 11_554 + O1 O1 O1 122.205(7) 1_556 1_555 3_554 + O1 O1 O1 90.000 1_556 1_555 2_665 + O1 O1 Ti1 90.000 1_556 1_555 1_555 + O1 O1 Ti1 40.540(8) 1_556 1_555 3_555 + O1 O1 Ti1 139.460(8) 1_556 1_555 3_554 + O1 O1 O1 180.000 1_554 1_555 1_556 + O1 O1 O1 57.795(7) 1_554 1_555 11_454 + O1 O1 O1 57.795(7) 1_554 1_555 3_544 + O1 O1 O1 122.205(7) 1_554 1_555 11_555 + O1 O1 O1 122.205(7) 1_554 1_555 3_555 + O1 O1 O1 122.205(7) 1_554 1_555 11_455 + O1 O1 O1 122.205(7) 1_554 1_555 3_545 + O1 O1 O1 57.795(7) 1_554 1_555 11_554 + O1 O1 O1 57.795(7) 1_554 1_555 3_554 + O1 O1 O1 90.000 1_554 1_555 2_665 + O1 O1 Ti1 90.000 1_554 1_555 1_555 + O1 O1 Ti1 139.460(8) 1_554 1_555 3_555 + O1 O1 Ti1 40.540(8) 1_554 1_555 3_554 +####### End powder crystal structure ####### + + +####### Begin phase and diffractogram information ####### +data_Anatase_150014_degaussa_raw_15 +_audit_dataset.id 3eb54f2e-5c48-4748-89f2-6d417efd205c +_pd_phase.id Anatase_150014 +_pd_diffractogram.id degaussa_raw_15 +_pd_phase_mass.percent 76.2(4) +loop_ +_refln.id +_refln.index_h +_refln.index_k +_refln.index_l +_refln.d_spacing +_refln.wavelength_id +_refln.F_squared_calc +_refln.F_squared_meas +004 0 0 4 2.396537 0 4.328121 4.259359 +008 0 0 8 1.198268 0 0.490374 0.473874 +101 1 0 1 3.533075 0 8.901409 9.056343 +103 1 0 3 2.445814 0 1.114678 1.127386 +105 1 0 5 1.711763 0 7.947030 7.791140 +107 1 0 7 1.288365 0 0.567301 0.554362 +109 1 0 9 1.025613 0 1.921437 2.234277 +112 1 1 2 2.344120 0 1.389598 1.398558 +116 1 1 6 1.373329 0 4.498626 5.118918 +200 2 0 0 1.900312 0 9.850123 9.706413 +202 2 0 2 1.766537 0 0.000000 0.000000 +204 2 0 4 1.489008 0 8.278608 9.272841 +206 2 0 6 1.222907 0 0.000000 0.000000 +208 2 0 8 1.013587 0 1.385074 1.621156 +211 2 1 1 1.673588 0 8.267794 8.243099 +213 2 1 3 1.500606 0 2.021653 2.305804 +215 2 1 5 1.271850 0 8.218368 8.203570 +217 2 1 7 1.066386 0 0.885603 0.984525 +220 2 2 0 1.343724 0 4.812260 5.158789 +224 2 2 4 1.172060 0 4.793994 4.607883 +301 3 0 1 1.255954 0 2.350121 2.281290 +303 3 0 3 1.177692 0 0.739332 0.698403 +305 3 0 5 1.056964 0 2.486398 2.804393 +312 3 1 2 1.165772 0 2.348088 2.305589 +314 3 1 4 1.074334 0 0.000000 0.000000 +316 3 1 6 0.960452 0 3.883496 4.021199 +321 3 2 1 1.047788 0 2.996161 3.202641 +323 3 2 3 1.001042 0 1.082921 1.232259 +400 4 0 0 0.950156 0 1.839958 1.894138 +loop_ +_pd_calc_component.point_id +_pd_calc_component.intensity_net + 0 0.488491 + 1 0.491824 + 2 0.495511 + 3 0.499718 + 4 0.504700 + 5 0.510836 + 6 0.518610 + 7 0.528365 + 8 0.539584 + 9 0.550125 + 10 0.557264 + 11 0.561216 + 12 0.564393 + 13 0.567548 + 14 0.570728 + 15 0.573936 + 16 0.577170 + 17 0.580432 + 18 0.583722 + 19 0.587040 + 20 0.590386 + 21 0.593761 + 22 0.597165 + 23 0.600598 + 24 0.604061 + 25 0.607553 + 26 0.611077 + 27 0.614631 + 28 0.618216 + 29 0.621832 + 30 0.625481 + 31 0.629161 + 32 0.632874 + 33 0.636620 + 34 0.640400 + 35 0.644213 + 36 0.648060 + 37 0.651942 + 38 0.655859 + 39 0.659811 + 40 0.663799 + 41 0.667823 + 42 0.671885 + 43 0.675983 + 44 0.680118 + 45 0.684292 + 46 0.688505 + 47 0.692756 + 48 0.697047 + 49 0.701378 + 50 0.705749 + 51 0.710161 + 52 0.714615 + 53 0.719111 + 54 0.723649 + 55 0.728231 + 56 0.732856 + 57 0.737525 + 58 0.742239 + 59 0.746999 + 60 0.751804 + 61 0.756656 + 62 0.761556 + 63 0.766504 + 64 0.771502 + 65 0.776552 + 66 0.781655 + 67 0.786816 + 68 0.792040 + 69 0.797334 + 70 0.802710 + 71 0.808184 + 72 0.813779 + 73 0.819521 + 74 0.825423 + 75 0.831438 + 76 0.837427 + 77 0.843277 + 78 0.849051 + 79 0.854858 + 80 0.860724 + 81 0.866650 + 82 0.872638 + 83 0.878688 + 84 0.884802 + 85 0.890979 + 86 0.897222 + 87 0.903530 + 88 0.909905 + 89 0.916348 + 90 0.922860 + 91 0.929442 + 92 0.936094 + 93 0.942818 + 94 0.949615 + 95 0.956485 + 96 0.963431 + 97 0.970452 + 98 0.977551 + 99 0.984728 + 100 0.991984 + 101 0.999321 + 102 1.006740 + 103 1.014241 + 104 1.021827 + 105 1.029499 + 106 1.037257 + 107 1.045104 + 108 1.053041 + 109 1.061070 + 110 1.069195 + 111 1.077418 + 112 1.085747 + 113 1.094188 + 114 1.102754 + 115 1.111462 + 116 1.120342 + 117 1.129433 + 118 1.138796 + 119 1.148516 + 120 1.158686 + 121 1.169353 + 122 1.180335 + 123 1.191112 + 124 1.201281 + 125 1.211077 + 126 1.220904 + 127 1.230845 + 128 1.240910 + 129 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13.635971 + 6289 109.677995 109.603231 10.000000 0.100000 14.257518 13.646706 + 6290 109.692255 109.617504 13.000000 0.076923 14.256306 13.657459 + 6291 109.706514 109.631776 9.000000 0.111111 14.255503 13.668230 + 6292 109.720774 109.646049 10.000000 0.100000 14.255092 13.679021 + 6293 109.735033 109.660322 16.000000 0.062500 14.255054 13.689830 + 6294 109.749293 109.674594 10.000000 0.100000 14.255372 13.700657 + 6295 109.763552 109.688867 17.000000 0.058824 14.256031 13.711504 + 6296 109.777812 109.703140 11.000000 0.090909 14.257012 13.722369 + 6297 109.792071 109.717412 9.000000 0.111111 14.258300 13.733252 + 6298 109.806331 109.731685 9.000000 0.111111 14.259875 13.744155 + 6299 109.820590 109.745958 13.000000 0.076923 14.261721 13.755076 + 6300 109.834850 109.760231 14.000000 0.071429 14.263835 13.766015 + 6301 109.849109 109.774503 16.000000 0.062500 14.266249 13.776974 + 6302 109.863369 109.788776 14.000000 0.071429 14.268968 13.787951 + 6303 109.877628 109.803049 11.000000 0.090909 14.271951 13.798947 + 6304 109.891888 109.817322 16.000000 0.062500 14.275179 13.809962 + 6305 109.906147 109.831594 18.000000 0.055556 14.278641 13.820995 + 6306 109.920407 109.845867 15.000000 0.066667 14.282327 13.832048 + 6307 109.934666 109.860140 9.000000 0.111111 14.286229 13.843119 + 6308 109.948926 109.874412 10.000000 0.100000 14.290340 13.854209 + 6309 109.963185 109.888685 8.000000 0.125000 14.294652 13.865318 + 6310 109.977445 109.902958 17.000000 0.058824 14.299158 13.876446 + 6311 109.991704 109.917231 6.000000 0.166667 14.303851 13.887593 + 6312 110.005964 109.931503 22.000000 0.045455 14.308726 13.898758 +####### End powder diffraction data ####### + + +####### Begin wavelength information ####### +data_degaussa_raw_16_wavelength +_audit_dataset.id 3eb54f2e-5c48-4748-89f2-6d417efd205c +_diffrn_radiation.id big_tube +_diffrn_radiation.probe x-ray +loop_ +_diffrn_radiation_wavelength.id +_diffrn_radiation_wavelength.wt +_diffrn_radiation_wavelength.value +0 0.5691000 1.5405960 +1 0.0159000 1.5347530 +2 0.0762000 1.5410580 +3 0.2517000 1.5444100 +4 0.0871000 1.5447210 +_diffrn_source.current 40 +_diffrn_source.device tube +_diffrn_source.power 1600 +_diffrn_source.voltage 40 +_diffrn_source.target Cu +####### End wavelength information ####### + +####### Begin instrument information ####### +data_degaussa_raw_16_instrument +_audit_dataset.id 3eb54f2e-5c48-4748-89f2-6d417efd205c +_pd_instr.id INST +_pd_instr.radiation_id big_tube +_pd_instr.cons_illum_flag no +_pd_instr.divg_eq_mono_spec 0.6 +_pd_instr.detector_circle_radius 250 +_pd_instr.geometry Bragg-Brentano +_pd_instr.soller_ax_mono_spec 4 + +_pd_instr_detector.id A +_pd_instr_detector.instr_id INST +_pd_instr.divg_eq_spec_detc 6.84 +_pd_instr.soller_ax_spec_detc 4 +####### End instrument information ####### + +####### Begin preferred orientation information ####### +data_Rutile_160015_degaussa_raw_16_preferred_orientation +_audit_dataset.id 3eb54f2e-5c48-4748-89f2-6d417efd205c +_pd_phase.id Rutile_160015 +_pd_diffractogram.id degaussa_raw_16 +_pd_pref_orient.geom srefln +loop_ +_pd_pref_orient_March_Dollase.id +_pd_pref_orient_March_Dollase.hkl +_pd_pref_orient_March_Dollase.r +0 [ 1 1 0 ] 1.024(15) +####### End preferred orientation information ####### + +####### Begin powder crystal structure ####### +data_Anatase_160015 +_audit_dataset.id 3eb54f2e-5c48-4748-89f2-6d417efd205c + +_pd_phase.id Anatase_160015 +_pd_phase.name Anatase +_model.id Anatase_160015 +_structure.id ana_STR__16 +_space_group.id I_41/a_m_d_S +_model.structure_id ana_STR__16 +_structure.diffrn_id 750C +_structure.space_group_id I_41/a_m_d_S + +_cell.length_a 3.8017(4) +_cell.length_b 3.8017(4) +_cell.length_c 9.5948(14) +_cell.angle_alpha 90 +_cell.angle_beta 90 +_cell.angle_gamma 90 +_cell.volume 138.67(4) +_cell.formula_units_Z 2 +_chemical_formula.weight 159.7316 +_chemical_formula.sum +;O2 Ti +; +_pd_phase.density_diffrn 3.8255(10) +_pd_phase.atten_coef_mu_calc 47.528(13) +_pd_phase.mass_atten_coef_mu_calc 124.239925 +_cell_measurement.theta_min 10 +_cell_measurement.theta_max 55.002982 +_space_group.crystal_system tetragonal +_space_group.name_H-M_alt +;I_41/a_m_d_S +; +loop_ + _space_group_symop.id + _space_group_symop.operation_xyz + 1 'x, y, z ' + 2 '-x, y, z ' + 3 '-x+1/2, -y+1/2, z+1/2 ' + 4 '-x+1/2, y, -z-1/4 ' + 5 '-y, -x, -z ' + 6 '-y, x+1/2, z+1/4 ' + 7 '-y+1/2, -x, z-1/4 ' + 8 '-y+1/2, x+1/2, -z+1/2 ' + 9 'y, -x, -z ' + 10 'y, x+1/2, z+1/4 ' + 11 'y+1/2, -x, z-1/4 ' + 12 'y+1/2, x+1/2, -z+1/2 ' + 13 'x, -y+1/2, -z+1/4 ' + 14 '-x, -y+1/2, -z+1/4 ' + 15 'x+1/2, -y+1/2, z+1/2 ' + 16 'x+1/2, y, -z-1/4 ' + 17 'x+1/2, y+1/2, z+1/2 ' + 18 '-x+1/2, y+1/2, z+1/2 ' + 19 '-x, -y, z ' + 20 '-x, y+1/2, -z+1/4 ' + 21 '-y+1/2, -x+1/2, -z+1/2 ' + 22 '-y+1/2, x, z-1/4 ' + 23 '-y, -x+1/2, z+1/4 ' + 24 '-y, x, -z ' + 25 'y+1/2, -x+1/2, -z+1/2 ' + 26 'y+1/2, x, z-1/4 ' + 27 'y, -x+1/2, z+1/4 ' + 28 'y, x, -z ' + 29 'x+1/2, -y, -z-1/4 ' + 30 '-x+1/2, -y, -z-1/4 ' + 31 'x, -y, z ' + 32 'x, y+1/2, -z+1/4 ' +loop_ + _atom_site.label + _atom_site.type_symbol + _atom_site.site_symmetry_multiplicity + _atom_site.fract_x + _atom_site.fract_y + _atom_site.fract_z + _atom_site.occupancy + _atom_site.B_iso_or_equiv + Ti1 Ti+4 4 0 0 0 1 1.35(7) + O1 O-2 8 0 0 0.2081 1 1.45(14) +loop_ + _geom_bond_atom_site_label_1 + _geom_bond_atom_site_label_2 + _geom_bond_distance + _geom_bond_site_symmetry_1 + _geom_bond_site_symmetry_2 + Ti1 O1 1.9429(2) 1_555 13_545 + Ti1 O1 1.9429(2) 1_555 7_555 + Ti1 O1 1.9429(2) 1_555 13_555 + Ti1 O1 1.9429(2) 1_555 7_455 + Ti1 O1 1.9967(3) 1_555 5_555 + Ti1 O1 1.9967(3) 1_555 1_555 + Ti1 Ti1 3.0606(3) 1_555 4_555 + Ti1 Ti1 3.0606(3) 1_555 6_545 + Ti1 Ti1 3.0606(3) 1_555 6_555 + Ti1 Ti1 3.0606(3) 1_555 4_455 + O1 Ti1 1.9429(2) 1_555 6_545 + O1 Ti1 1.9429(2) 1_555 6_555 + O1 Ti1 1.9967(3) 1_555 1_555 + O1 O1 2.4812(2) 1_555 13_555 + O1 O1 2.4812(2) 1_555 13_545 + O1 O1 2.8059(3) 1_555 8_545 + O1 O1 2.8059(3) 1_555 8_455 + O1 O1 2.8059(3) 1_555 8_445 + O1 O1 2.8059(3) 1_555 8_555 + O1 O1 3.0606(3) 1_555 6_545 + O1 O1 3.0606(3) 1_555 7_555 + O1 O1 3.0606(3) 1_555 6_555 + O1 O1 3.0606(3) 1_555 7_455 + loop_ + _geom_angle_atom_site_label_1 + _geom_angle_atom_site_label_2 + _geom_angle_atom_site_label_3 + _geom_angle + _geom_angle_site_symmetry_1 + _geom_angle_site_symmetry_2 + _geom_angle_site_symmetry_3 + O1 Ti1 O1 92.4540(9) 7_555 1_555 13_545 + O1 Ti1 O1 92.4540(9) 13_555 1_555 7_555 + O1 Ti1 O1 156.116(4) 13_555 1_555 13_545 + O1 Ti1 O1 92.4540(9) 7_455 1_555 13_555 + O1 Ti1 O1 156.116(4) 7_455 1_555 7_555 + O1 Ti1 O1 92.4540(9) 7_455 1_555 13_545 + O1 Ti1 O1 78.058(2) 5_555 1_555 7_455 + O1 Ti1 O1 101.942(2) 5_555 1_555 13_555 + O1 Ti1 O1 78.058(2) 5_555 1_555 7_555 + O1 Ti1 O1 101.942(2) 5_555 1_555 13_545 + O1 Ti1 O1 180.000 1_555 1_555 5_555 + O1 Ti1 O1 101.942(2) 1_555 1_555 7_455 + O1 Ti1 O1 78.058(2) 1_555 1_555 13_555 + O1 Ti1 O1 101.942(2) 1_555 1_555 7_555 + O1 Ti1 O1 78.058(2) 1_555 1_555 13_545 + Ti1 Ti1 O1 141.605(5) 4_555 1_555 1_555 + Ti1 Ti1 O1 38.395(5) 4_555 1_555 5_555 + Ti1 Ti1 O1 116.453(7) 4_555 1_555 7_455 + Ti1 Ti1 O1 99.333(2) 4_555 1_555 13_555 + Ti1 Ti1 O1 39.663(3) 4_555 1_555 7_555 + Ti1 Ti1 O1 99.333(2) 4_555 1_555 13_545 + Ti1 Ti1 Ti1 127.899(6) 6_545 1_555 4_555 + Ti1 Ti1 O1 38.395(5) 6_545 1_555 1_555 + Ti1 Ti1 O1 141.605(5) 6_545 1_555 5_555 + Ti1 Ti1 O1 99.333(2) 6_545 1_555 7_455 + Ti1 Ti1 O1 116.453(7) 6_545 1_555 13_555 + Ti1 Ti1 O1 99.333(2) 6_545 1_555 7_555 + Ti1 Ti1 O1 39.663(3) 6_545 1_555 13_545 + Ti1 Ti1 Ti1 76.789(10) 6_555 1_555 6_545 + Ti1 Ti1 Ti1 127.899(6) 6_555 1_555 4_555 + Ti1 Ti1 O1 38.395(5) 6_555 1_555 1_555 + Ti1 Ti1 O1 141.605(5) 6_555 1_555 5_555 + Ti1 Ti1 O1 99.333(2) 6_555 1_555 7_455 + Ti1 Ti1 O1 39.663(3) 6_555 1_555 13_555 + Ti1 Ti1 O1 99.333(2) 6_555 1_555 7_555 + Ti1 Ti1 O1 116.453(7) 6_555 1_555 13_545 + Ti1 Ti1 Ti1 127.899(6) 4_455 1_555 6_555 + Ti1 Ti1 Ti1 127.899(6) 4_455 1_555 6_545 + Ti1 Ti1 Ti1 76.789(10) 4_455 1_555 4_555 + Ti1 Ti1 O1 141.605(5) 4_455 1_555 1_555 + Ti1 Ti1 O1 38.395(5) 4_455 1_555 5_555 + Ti1 Ti1 O1 39.663(3) 4_455 1_555 7_455 + Ti1 Ti1 O1 99.333(2) 4_455 1_555 13_555 + Ti1 Ti1 O1 116.453(7) 4_455 1_555 7_555 + Ti1 Ti1 O1 99.333(2) 4_455 1_555 13_545 + Ti1 O1 Ti1 156.116(4) 6_555 1_555 6_545 + Ti1 O1 Ti1 101.942(2) 1_555 1_555 6_555 + Ti1 O1 Ti1 101.942(2) 1_555 1_555 6_545 + O1 O1 Ti1 50.006(5) 13_555 1_555 1_555 + O1 O1 Ti1 51.936(7) 13_555 1_555 6_555 + O1 O1 Ti1 151.948(3) 13_555 1_555 6_545 + O1 O1 O1 100.011(10) 13_545 1_555 13_555 + O1 O1 Ti1 50.006(5) 13_545 1_555 1_555 + O1 O1 Ti1 151.948(3) 13_545 1_555 6_555 + O1 O1 Ti1 51.936(7) 13_545 1_555 6_545 + O1 O1 O1 70.438(6) 8_545 1_555 13_545 + O1 O1 O1 134.6825(3) 8_545 1_555 13_555 + O1 O1 Ti1 106.652(3) 8_545 1_555 1_555 + O1 O1 Ti1 127.121(3) 8_545 1_555 6_555 + O1 O1 Ti1 43.7730(4) 8_545 1_555 6_545 + O1 O1 O1 146.696(6) 8_455 1_555 8_545 + O1 O1 O1 134.6825(3) 8_455 1_555 13_545 + O1 O1 O1 70.438(6) 8_455 1_555 13_555 + O1 O1 Ti1 106.652(3) 8_455 1_555 1_555 + O1 O1 Ti1 43.7730(4) 8_455 1_555 6_555 + O1 O1 Ti1 127.121(3) 8_455 1_555 6_545 + O1 O1 O1 85.2897(16) 8_445 1_555 8_455 + O1 O1 O1 85.2897(16) 8_445 1_555 8_545 + O1 O1 O1 70.438(6) 8_445 1_555 13_545 + O1 O1 O1 134.6825(3) 8_445 1_555 13_555 + O1 O1 Ti1 106.652(3) 8_445 1_555 1_555 + O1 O1 Ti1 127.121(3) 8_445 1_555 6_555 + O1 O1 Ti1 43.7730(4) 8_445 1_555 6_545 + O1 O1 O1 146.696(6) 8_555 1_555 8_445 + O1 O1 O1 85.2897(16) 8_555 1_555 8_455 + O1 O1 O1 85.2897(16) 8_555 1_555 8_545 + O1 O1 O1 134.6825(3) 8_555 1_555 13_545 + O1 O1 O1 70.438(6) 8_555 1_555 13_555 + O1 O1 Ti1 106.652(3) 8_555 1_555 1_555 + O1 O1 Ti1 43.7730(4) 8_555 1_555 6_555 + O1 O1 Ti1 127.121(3) 8_555 1_555 6_545 + O1 O1 O1 101.312(6) 6_545 1_555 8_555 + O1 O1 O1 49.808755(3) 6_545 1_555 8_445 + O1 O1 O1 101.312(6) 6_545 1_555 8_455 + O1 O1 O1 49.808755(3) 6_545 1_555 8_545 + O1 O1 O1 91.600(10) 6_545 1_555 13_545 + O1 O1 O1 168.38894(6) 6_545 1_555 13_555 + O1 O1 Ti1 141.605(5) 6_545 1_555 1_555 + O1 O1 Ti1 116.453(7) 6_545 1_555 6_555 + O1 O1 Ti1 39.663(3) 6_545 1_555 6_545 + O1 O1 O1 127.899(6) 7_555 1_555 6_545 + O1 O1 O1 78.688(6) 7_555 1_555 8_555 + O1 O1 O1 130.191245(3) 7_555 1_555 8_445 + O1 O1 O1 130.191245(3) 7_555 1_555 8_455 + O1 O1 O1 78.688(6) 7_555 1_555 8_545 + O1 O1 O1 59.753(6) 7_555 1_555 13_545 + O1 O1 O1 59.753(6) 7_555 1_555 13_555 + O1 O1 Ti1 38.395(5) 7_555 1_555 1_555 + O1 O1 Ti1 99.333(2) 7_555 1_555 6_555 + O1 O1 Ti1 99.333(2) 7_555 1_555 6_545 + O1 O1 O1 127.899(6) 6_555 1_555 7_555 + O1 O1 O1 76.789(10) 6_555 1_555 6_545 + O1 O1 O1 49.808755(3) 6_555 1_555 8_555 + O1 O1 O1 101.312(6) 6_555 1_555 8_445 + O1 O1 O1 49.808755(3) 6_555 1_555 8_455 + O1 O1 O1 101.312(6) 6_555 1_555 8_545 + O1 O1 O1 168.38894(6) 6_555 1_555 13_545 + O1 O1 O1 91.600(10) 6_555 1_555 13_555 + O1 O1 Ti1 141.605(5) 6_555 1_555 1_555 + O1 O1 Ti1 39.663(3) 6_555 1_555 6_555 + O1 O1 Ti1 116.453(7) 6_555 1_555 6_545 + O1 O1 O1 127.899(6) 7_455 1_555 6_555 + O1 O1 O1 76.789(10) 7_455 1_555 7_555 + O1 O1 O1 127.899(6) 7_455 1_555 6_545 + O1 O1 O1 130.191245(3) 7_455 1_555 8_555 + O1 O1 O1 78.688(6) 7_455 1_555 8_445 + O1 O1 O1 78.688(6) 7_455 1_555 8_455 + O1 O1 O1 130.191245(3) 7_455 1_555 8_545 + O1 O1 O1 59.753(6) 7_455 1_555 13_545 + O1 O1 O1 59.753(6) 7_455 1_555 13_555 + O1 O1 Ti1 38.395(5) 7_455 1_555 1_555 + O1 O1 Ti1 99.333(2) 7_455 1_555 6_555 + O1 O1 Ti1 99.333(2) 7_455 1_555 6_545 +####### End powder crystal structure ####### + + +####### Begin powder crystal structure ####### +data_Rutile_160015 +_audit_dataset.id 3eb54f2e-5c48-4748-89f2-6d417efd205c + +_pd_phase.id Rutile_160015 +_pd_phase.name Rutile +_model.id Rutile_160015 +_structure.id Rutile_160015 +_space_group.id Rutile_160015 +_model.structure_id Rutile_160015 +_structure.diffrn_id 750C +_structure.space_group_id Rutile_160015 + +_cell.length_a 4.6231(5) +_cell.length_b 4.6231(5) +_cell.length_c 2.9825(3) +_cell.angle_alpha 90 +_cell.angle_beta 90 +_cell.angle_gamma 90 +_cell.volume 63.744(15) +_cell.formula_units_Z 2 +_chemical_formula.weight 79.8658 +_chemical_formula.sum +;O2 Ti +; +_pd_phase.density_diffrn 4.1611(10) +_pd_phase.atten_coef_mu_calc 51.697(12) +_pd_phase.mass_atten_coef_mu_calc 124.239925 +_cell_measurement.theta_min 10 +_cell_measurement.theta_max 55.002982 +_space_group.crystal_system tetragonal +_space_group.name_H-M_alt +;P_42/m_n_m +; +loop_ + _space_group_symop.id + _space_group_symop.operation_xyz + 1 'x, y, z ' + 2 '-x, -y, z ' + 3 '-x+1/2, y+1/2, -z+1/2 ' + 4 '-x+1/2, y+1/2, z+1/2 ' + 5 '-y, -x, -z ' + 6 '-y, -x, z ' + 7 '-y+1/2, x+1/2, -z+1/2 ' + 8 '-y+1/2, x+1/2, z+1/2 ' + 9 'y, x, -z ' + 10 'y, x, z ' + 11 'y+1/2, -x+1/2, -z+1/2 ' + 12 'y+1/2, -x+1/2, z+1/2 ' + 13 'x, y, -z ' + 14 '-x, -y, -z ' + 15 'x+1/2, -y+1/2, -z+1/2 ' + 16 'x+1/2, -y+1/2, z+1/2 ' +loop_ + _atom_site.label + _atom_site.type_symbol + _atom_site.site_symmetry_multiplicity + _atom_site.fract_x + _atom_site.fract_y + _atom_site.fract_z + _atom_site.occupancy + _atom_site.B_iso_or_equiv + Ti1 Ti+4 2 0 0 0 1 1.35(7) + O1 O-2 4 0.30499 0.30499 0 1 1.45(14) +loop_ + _geom_bond_atom_site_label_1 + _geom_bond_atom_site_label_2 + _geom_bond_distance + _geom_bond_site_symmetry_1 + _geom_bond_site_symmetry_2 + Ti1 O1 1.96198(15) 1_555 3_544 + Ti1 O1 1.96198(15) 1_555 11_454 + Ti1 O1 1.96198(15) 1_555 3_545 + Ti1 O1 1.96198(15) 1_555 11_455 + Ti1 O1 1.9940(2) 1_555 1_555 + Ti1 O1 1.9940(2) 1_555 2_555 + Ti1 Ti1 2.9825(3) 1_555 1_554 + Ti1 Ti1 2.9825(3) 1_555 1_556 + O1 Ti1 1.96198(15) 1_555 3_554 + O1 Ti1 1.96198(15) 1_555 3_555 + O1 Ti1 1.9940(2) 1_555 1_555 + O1 O1 2.5500(3) 1_555 2_665 + O1 O1 2.7974(2) 1_555 3_554 + O1 O1 2.7974(2) 1_555 11_554 + O1 O1 2.7974(2) 1_555 3_545 + O1 O1 2.7974(2) 1_555 11_455 + O1 O1 2.7974(2) 1_555 3_555 + O1 O1 2.7974(2) 1_555 11_555 + O1 O1 2.7974(2) 1_555 3_544 + O1 O1 2.7974(2) 1_555 11_454 + O1 O1 2.9825(3) 1_555 1_556 + O1 O1 2.9825(3) 1_555 1_554 + loop_ + _geom_angle_atom_site_label_1 + _geom_angle_atom_site_label_2 + _geom_angle_atom_site_label_3 + _geom_angle + _geom_angle_site_symmetry_1 + _geom_angle_site_symmetry_2 + _geom_angle_site_symmetry_3 + O1 Ti1 O1 81.059(9) 11_454 1_555 3_544 + O1 Ti1 O1 180.000 3_545 1_555 11_454 + O1 Ti1 O1 98.941(9) 3_545 1_555 3_544 + O1 Ti1 O1 81.059(9) 11_455 1_555 3_545 + O1 Ti1 O1 98.941(9) 11_455 1_555 11_454 + O1 Ti1 O1 180.000 11_455 1_555 3_544 + O1 Ti1 O1 90.000 1_555 1_555 11_455 + O1 Ti1 O1 90.000 1_555 1_555 3_545 + O1 Ti1 O1 90.000 1_555 1_555 11_454 + O1 Ti1 O1 90.000 1_555 1_555 3_544 + O1 Ti1 O1 180.000 2_555 1_555 1_555 + O1 Ti1 O1 90.000 2_555 1_555 11_455 + O1 Ti1 O1 90.000 2_555 1_555 3_545 + O1 Ti1 O1 90.000 2_555 1_555 11_454 + O1 Ti1 O1 90.000 2_555 1_555 3_544 + Ti1 Ti1 O1 90.000 1_554 1_555 2_555 + Ti1 Ti1 O1 90.000 1_554 1_555 1_555 + Ti1 Ti1 O1 139.470(4) 1_554 1_555 11_455 + Ti1 Ti1 O1 139.470(4) 1_554 1_555 3_545 + Ti1 Ti1 O1 40.530(4) 1_554 1_555 11_454 + Ti1 Ti1 O1 40.530(4) 1_554 1_555 3_544 + Ti1 Ti1 Ti1 180.000 1_556 1_555 1_554 + Ti1 Ti1 O1 90.000 1_556 1_555 2_555 + Ti1 Ti1 O1 90.000 1_556 1_555 1_555 + Ti1 Ti1 O1 40.530(4) 1_556 1_555 11_455 + Ti1 Ti1 O1 40.530(4) 1_556 1_555 3_545 + Ti1 Ti1 O1 139.470(4) 1_556 1_555 11_454 + Ti1 Ti1 O1 139.470(4) 1_556 1_555 3_544 + Ti1 O1 Ti1 98.941(9) 3_555 1_555 3_554 + Ti1 O1 Ti1 130.530(4) 1_555 1_555 3_555 + Ti1 O1 Ti1 130.530(4) 1_555 1_555 3_554 + O1 O1 Ti1 180.000 2_665 1_555 1_555 + O1 O1 Ti1 49.470(4) 2_665 1_555 3_555 + O1 O1 Ti1 49.470(4) 2_665 1_555 3_554 + O1 O1 O1 62.8855(13) 3_554 1_555 2_665 + O1 O1 Ti1 117.1145(13) 3_554 1_555 1_555 + O1 O1 Ti1 96.258(6) 3_554 1_555 3_555 + O1 O1 Ti1 45.464(3) 3_554 1_555 3_554 + O1 O1 O1 90.928(5) 11_554 1_555 3_554 + O1 O1 O1 62.8855(13) 11_554 1_555 2_665 + O1 O1 Ti1 117.1145(13) 11_554 1_555 1_555 + O1 O1 Ti1 96.258(6) 11_554 1_555 3_555 + O1 O1 Ti1 45.464(3) 11_554 1_555 3_554 + O1 O1 O1 106.509(4) 3_545 1_555 11_554 + O1 O1 O1 159.0559(9) 3_545 1_555 3_554 + O1 O1 O1 135.464(3) 3_545 1_555 2_665 + O1 O1 Ti1 44.536(3) 3_545 1_555 1_555 + O1 O1 Ti1 93.327(8) 3_545 1_555 3_555 + O1 O1 Ti1 150.2723(11) 3_545 1_555 3_554 + O1 O1 O1 54.229(3) 11_455 1_555 3_545 + O1 O1 O1 159.0559(9) 11_455 1_555 11_554 + O1 O1 O1 106.509(4) 11_455 1_555 3_554 + O1 O1 O1 135.464(3) 11_455 1_555 2_665 + O1 O1 Ti1 44.536(3) 11_455 1_555 1_555 + O1 O1 Ti1 93.327(8) 11_455 1_555 3_555 + O1 O1 Ti1 150.2723(11) 11_455 1_555 3_554 + O1 O1 O1 73.491(4) 3_555 1_555 11_455 + O1 O1 O1 111.444(7) 3_555 1_555 3_545 + O1 O1 O1 125.771(3) 3_555 1_555 11_554 + O1 O1 O1 64.427(8) 3_555 1_555 3_554 + O1 O1 O1 62.8855(13) 3_555 1_555 2_665 + O1 O1 Ti1 117.1145(13) 3_555 1_555 1_555 + O1 O1 Ti1 45.464(3) 3_555 1_555 3_555 + O1 O1 Ti1 96.258(6) 3_555 1_555 3_554 + O1 O1 O1 90.928(5) 11_555 1_555 3_555 + O1 O1 O1 111.444(7) 11_555 1_555 11_455 + O1 O1 O1 73.491(4) 11_555 1_555 3_545 + O1 O1 O1 64.427(8) 11_555 1_555 11_554 + O1 O1 O1 125.771(3) 11_555 1_555 3_554 + O1 O1 O1 62.8855(13) 11_555 1_555 2_665 + O1 O1 Ti1 117.1145(13) 11_555 1_555 1_555 + O1 O1 Ti1 45.464(3) 11_555 1_555 3_555 + O1 O1 Ti1 96.258(6) 11_555 1_555 3_554 + O1 O1 O1 106.509(4) 3_544 1_555 11_555 + O1 O1 O1 159.0559(9) 3_544 1_555 3_555 + O1 O1 O1 89.072(5) 3_544 1_555 11_455 + O1 O1 O1 64.427(8) 3_544 1_555 3_545 + O1 O1 O1 73.491(4) 3_544 1_555 11_554 + O1 O1 O1 111.444(7) 3_544 1_555 3_554 + O1 O1 O1 135.464(3) 3_544 1_555 2_665 + O1 O1 Ti1 44.536(3) 3_544 1_555 1_555 + O1 O1 Ti1 150.2723(11) 3_544 1_555 3_555 + O1 O1 Ti1 93.327(8) 3_544 1_555 3_554 + O1 O1 O1 54.229(3) 11_454 1_555 3_544 + O1 O1 O1 159.0559(9) 11_454 1_555 11_555 + O1 O1 O1 106.509(4) 11_454 1_555 3_555 + O1 O1 O1 64.427(8) 11_454 1_555 11_455 + O1 O1 O1 89.072(5) 11_454 1_555 3_545 + O1 O1 O1 111.444(7) 11_454 1_555 11_554 + O1 O1 O1 73.491(4) 11_454 1_555 3_554 + O1 O1 O1 135.464(3) 11_454 1_555 2_665 + O1 O1 Ti1 44.536(3) 11_454 1_555 1_555 + O1 O1 Ti1 150.2723(11) 11_454 1_555 3_555 + O1 O1 Ti1 93.327(8) 11_454 1_555 3_554 + O1 O1 O1 122.214(4) 1_556 1_555 11_454 + O1 O1 O1 122.214(4) 1_556 1_555 3_544 + O1 O1 O1 57.786(4) 1_556 1_555 11_555 + O1 O1 O1 57.786(4) 1_556 1_555 3_555 + O1 O1 O1 57.786(4) 1_556 1_555 11_455 + O1 O1 O1 57.786(4) 1_556 1_555 3_545 + O1 O1 O1 122.214(4) 1_556 1_555 11_554 + O1 O1 O1 122.214(4) 1_556 1_555 3_554 + O1 O1 O1 90.000 1_556 1_555 2_665 + O1 O1 Ti1 90.000 1_556 1_555 1_555 + O1 O1 Ti1 40.530(4) 1_556 1_555 3_555 + O1 O1 Ti1 139.470(4) 1_556 1_555 3_554 + O1 O1 O1 180.000 1_554 1_555 1_556 + O1 O1 O1 57.786(4) 1_554 1_555 11_454 + O1 O1 O1 57.786(4) 1_554 1_555 3_544 + O1 O1 O1 122.214(4) 1_554 1_555 11_555 + O1 O1 O1 122.214(4) 1_554 1_555 3_555 + O1 O1 O1 122.214(4) 1_554 1_555 11_455 + O1 O1 O1 122.214(4) 1_554 1_555 3_545 + O1 O1 O1 57.786(4) 1_554 1_555 11_554 + O1 O1 O1 57.786(4) 1_554 1_555 3_554 + O1 O1 O1 90.000 1_554 1_555 2_665 + O1 O1 Ti1 90.000 1_554 1_555 1_555 + O1 O1 Ti1 139.470(4) 1_554 1_555 3_555 + O1 O1 Ti1 40.530(4) 1_554 1_555 3_554 +####### End powder crystal structure ####### + + +####### Begin phase and diffractogram information ####### +data_Anatase_160015_degaussa_raw_16 +_audit_dataset.id 3eb54f2e-5c48-4748-89f2-6d417efd205c +_pd_phase.id Anatase_160015 +_pd_diffractogram.id degaussa_raw_16 +_pd_phase_mass.percent 55.8(4) +loop_ +_refln.id +_refln.index_h +_refln.index_k +_refln.index_l +_refln.d_spacing +_refln.wavelength_id +_refln.F_squared_calc +_refln.F_squared_meas +004 0 0 4 2.398710 0 3.071139 3.028224 +008 0 0 8 1.199355 0 0.314315 0.319412 +101 1 0 1 3.534345 0 6.294591 6.491775 +103 1 0 3 2.447390 0 0.744643 0.756929 +105 1 0 5 1.713096 0 5.705310 5.860870 +107 1 0 7 1.289440 0 0.335802 0.327885 +109 1 0 9 1.026495 0 1.368504 1.603483 +112 1 1 2 2.345116 0 0.901571 0.919588 +116 1 1 6 1.374347 0 3.091984 3.568745 +200 2 0 0 1.900832 0 7.061529 6.687079 +202 2 0 2 1.767172 0 0.000000 0.000000 +204 2 0 4 1.489779 0 5.859425 6.415090 +206 2 0 6 1.223695 0 0.000000 0.000000 +208 2 0 8 1.014323 0 0.860981 0.978320 +211 2 1 1 1.674078 0 5.805849 5.882986 +213 2 1 3 1.501226 0 1.294705 1.474422 +215 2 1 5 1.272553 0 5.925670 5.665281 +217 2 1 7 1.067087 0 0.500825 0.540346 +220 2 2 0 1.344091 0 3.469344 3.714250 +224 2 2 4 1.172558 0 3.377573 3.201974 +301 3 0 1 1.256312 0 1.635152 1.534465 +303 3 0 3 1.178115 0 0.455901 0.438331 +305 3 0 5 1.057457 0 1.798017 1.955560 +312 3 1 2 1.166135 0 1.395742 1.320833 +314 3 1 4 1.074764 0 0.000000 0.000000 +316 3 1 6 0.960935 0 2.586264 2.674182 +321 3 2 1 1.048082 0 2.064285 2.178231 +323 3 2 3 1.001378 0 0.643363 0.771482 +400 4 0 0 0.950416 0 1.335264 1.334915 +loop_ +_pd_calc_component.point_id +_pd_calc_component.intensity_net + 0 0.269775 + 1 0.271241 + 2 0.272719 + 3 0.274208 + 4 0.275710 + 5 0.277225 + 6 0.278751 + 7 0.280291 + 8 0.281843 + 9 0.283408 + 10 0.284987 + 11 0.286578 + 12 0.288183 + 13 0.289801 + 14 0.291433 + 15 0.293080 + 16 0.294741 + 17 0.296417 + 18 0.298110 + 19 0.299822 + 20 0.301556 + 21 0.303316 + 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13.000000 0.076923 13.345390 13.046885 + 6308 109.948926 109.883106 19.000000 0.052632 13.349395 13.055508 + 6309 109.963185 109.897377 10.000000 0.100000 13.353533 13.064147 + 6310 109.977445 109.911648 12.000000 0.083333 13.357802 13.072802 + 6311 109.991704 109.925920 12.000000 0.083333 13.362195 13.081472 + 6312 110.005964 109.940191 8.000000 0.125000 13.366711 13.090158 +####### End powder diffraction data ####### + + +####### Begin wavelength information ####### +data_degaussa_raw_17_wavelength +_audit_dataset.id 3eb54f2e-5c48-4748-89f2-6d417efd205c +_diffrn_radiation.id big_tube +_diffrn_radiation.probe x-ray +loop_ +_diffrn_radiation_wavelength.id +_diffrn_radiation_wavelength.wt +_diffrn_radiation_wavelength.value +0 0.5691000 1.5405960 +1 0.0159000 1.5347530 +2 0.0762000 1.5410580 +3 0.2517000 1.5444100 +4 0.0871000 1.5447210 +_diffrn_source.current 40 +_diffrn_source.device tube +_diffrn_source.power 1600 +_diffrn_source.voltage 40 +_diffrn_source.target Cu +####### End wavelength information ####### + +####### Begin instrument information ####### +data_degaussa_raw_17_instrument +_audit_dataset.id 3eb54f2e-5c48-4748-89f2-6d417efd205c +_pd_instr.id INST +_pd_instr.radiation_id big_tube +_pd_instr.cons_illum_flag no +_pd_instr.divg_eq_mono_spec 0.6 +_pd_instr.detector_circle_radius 250 +_pd_instr.geometry Bragg-Brentano +_pd_instr.soller_ax_mono_spec 4 + +_pd_instr_detector.id A +_pd_instr_detector.instr_id INST +_pd_instr.divg_eq_spec_detc 6.84 +_pd_instr.soller_ax_spec_detc 4 +####### End instrument information ####### + +####### Begin preferred orientation information ####### +data_Rutile_170016_degaussa_raw_17_preferred_orientation +_audit_dataset.id 3eb54f2e-5c48-4748-89f2-6d417efd205c +_pd_phase.id Rutile_170016 +_pd_diffractogram.id degaussa_raw_17 +_pd_pref_orient.geom srefln +loop_ +_pd_pref_orient_March_Dollase.id +_pd_pref_orient_March_Dollase.hkl +_pd_pref_orient_March_Dollase.r +0 [ 1 1 0 ] 1.027(11) +####### End preferred orientation information ####### + +####### Begin powder crystal structure ####### +data_Anatase_170016 +_audit_dataset.id 3eb54f2e-5c48-4748-89f2-6d417efd205c + +_pd_phase.id Anatase_170016 +_pd_phase.name Anatase +_model.id Anatase_170016 +_structure.id ana_STR__17 +_space_group.id I_41/a_m_d_S +_model.structure_id ana_STR__17 +_structure.diffrn_id 800C +_structure.space_group_id I_41/a_m_d_S + +_cell.length_a 3.8021(5) +_cell.length_b 3.8021(5) +_cell.length_c 9.600(3) +_cell.angle_alpha 90 +_cell.angle_beta 90 +_cell.angle_gamma 90 +_cell.volume 138.77(6) +_cell.formula_units_Z 2 +_chemical_formula.weight 159.7316 +_chemical_formula.sum +;O2 Ti +; +_pd_phase.density_diffrn 3.8227(16) +_pd_phase.atten_coef_mu_calc 47.49(2) +_pd_phase.mass_atten_coef_mu_calc 124.239925 +_cell_measurement.theta_min 10 +_cell_measurement.theta_max 55.002982 +_space_group.crystal_system tetragonal +_space_group.name_H-M_alt +;I_41/a_m_d_S +; +loop_ + _space_group_symop.id + _space_group_symop.operation_xyz + 1 'x, y, z ' + 2 '-x, y, z ' + 3 '-x+1/2, -y+1/2, z+1/2 ' + 4 '-x+1/2, y, -z-1/4 ' + 5 '-y, -x, -z ' + 6 '-y, x+1/2, z+1/4 ' + 7 '-y+1/2, -x, z-1/4 ' + 8 '-y+1/2, x+1/2, -z+1/2 ' + 9 'y, -x, -z ' + 10 'y, x+1/2, z+1/4 ' + 11 'y+1/2, -x, z-1/4 ' + 12 'y+1/2, x+1/2, -z+1/2 ' + 13 'x, -y+1/2, -z+1/4 ' + 14 '-x, -y+1/2, -z+1/4 ' + 15 'x+1/2, -y+1/2, z+1/2 ' + 16 'x+1/2, y, -z-1/4 ' + 17 'x+1/2, y+1/2, z+1/2 ' + 18 '-x+1/2, y+1/2, z+1/2 ' + 19 '-x, -y, z ' + 20 '-x, y+1/2, -z+1/4 ' + 21 '-y+1/2, -x+1/2, -z+1/2 ' + 22 '-y+1/2, x, z-1/4 ' + 23 '-y, -x+1/2, z+1/4 ' + 24 '-y, x, -z ' + 25 'y+1/2, -x+1/2, -z+1/2 ' + 26 'y+1/2, x, z-1/4 ' + 27 'y, -x+1/2, z+1/4 ' + 28 'y, x, -z ' + 29 'x+1/2, -y, -z-1/4 ' + 30 '-x+1/2, -y, -z-1/4 ' + 31 'x, -y, z ' + 32 'x, y+1/2, -z+1/4 ' +loop_ + _atom_site.label + _atom_site.type_symbol + _atom_site.site_symmetry_multiplicity + _atom_site.fract_x + _atom_site.fract_y + _atom_site.fract_z + _atom_site.occupancy + _atom_site.B_iso_or_equiv + Ti1 Ti+4 4 0 0 0 1 1.36(6) + O1 O-2 8 0 0 0.2081 1 1.21(12) +loop_ + _geom_bond_atom_site_label_1 + _geom_bond_atom_site_label_2 + _geom_bond_distance + _geom_bond_site_symmetry_1 + _geom_bond_site_symmetry_2 + Ti1 O1 1.9431(3) 1_555 13_545 + Ti1 O1 1.9431(3) 1_555 7_555 + Ti1 O1 1.9431(3) 1_555 13_555 + Ti1 O1 1.9431(3) 1_555 7_455 + Ti1 O1 1.9977(6) 1_555 5_555 + Ti1 O1 1.9977(6) 1_555 1_555 + Ti1 Ti1 3.0616(6) 1_555 4_555 + Ti1 Ti1 3.0616(6) 1_555 6_545 + Ti1 Ti1 3.0616(6) 1_555 6_555 + Ti1 Ti1 3.0616(6) 1_555 4_455 + O1 Ti1 1.9431(3) 1_555 6_545 + O1 Ti1 1.9431(3) 1_555 6_555 + O1 Ti1 1.9977(6) 1_555 1_555 + O1 O1 2.4818(4) 1_555 13_555 + O1 O1 2.4818(4) 1_555 13_545 + O1 O1 2.8063(4) 1_555 8_545 + O1 O1 2.8063(4) 1_555 8_455 + O1 O1 2.8063(4) 1_555 8_445 + O1 O1 2.8063(4) 1_555 8_555 + O1 O1 3.0616(6) 1_555 6_545 + O1 O1 3.0616(6) 1_555 7_555 + O1 O1 3.0616(6) 1_555 6_555 + O1 O1 3.0616(6) 1_555 7_455 + loop_ + _geom_angle_atom_site_label_1 + _geom_angle_atom_site_label_2 + _geom_angle_atom_site_label_3 + _geom_angle + _geom_angle_site_symmetry_1 + _geom_angle_site_symmetry_2 + _geom_angle_site_symmetry_3 + O1 Ti1 O1 92.4558(16) 7_555 1_555 13_545 + O1 Ti1 O1 92.4558(16) 13_555 1_555 7_555 + O1 Ti1 O1 156.107(8) 13_555 1_555 13_545 + O1 Ti1 O1 92.4558(16) 7_455 1_555 13_555 + O1 Ti1 O1 156.107(8) 7_455 1_555 7_555 + O1 Ti1 O1 92.4558(16) 7_455 1_555 13_545 + O1 Ti1 O1 78.053(4) 5_555 1_555 7_455 + O1 Ti1 O1 101.947(4) 5_555 1_555 13_555 + O1 Ti1 O1 78.053(4) 5_555 1_555 7_555 + O1 Ti1 O1 101.947(4) 5_555 1_555 13_545 + O1 Ti1 O1 180.000 1_555 1_555 5_555 + O1 Ti1 O1 101.947(4) 1_555 1_555 7_455 + O1 Ti1 O1 78.053(4) 1_555 1_555 13_555 + O1 Ti1 O1 101.947(4) 1_555 1_555 7_555 + O1 Ti1 O1 78.053(4) 1_555 1_555 13_545 + Ti1 Ti1 O1 141.616(9) 4_555 1_555 1_555 + Ti1 Ti1 O1 38.384(9) 4_555 1_555 5_555 + Ti1 Ti1 O1 116.437(13) 4_555 1_555 7_455 + Ti1 Ti1 O1 99.338(4) 4_555 1_555 13_555 + Ti1 Ti1 O1 39.670(5) 4_555 1_555 7_555 + Ti1 Ti1 O1 99.338(4) 4_555 1_555 13_545 + Ti1 Ti1 Ti1 127.912(11) 6_545 1_555 4_555 + Ti1 Ti1 O1 38.384(9) 6_545 1_555 1_555 + Ti1 Ti1 O1 141.616(9) 6_545 1_555 5_555 + Ti1 Ti1 O1 99.338(4) 6_545 1_555 7_455 + Ti1 Ti1 O1 116.437(13) 6_545 1_555 13_555 + Ti1 Ti1 O1 99.338(4) 6_545 1_555 7_555 + Ti1 Ti1 O1 39.670(5) 6_545 1_555 13_545 + Ti1 Ti1 Ti1 76.767(18) 6_555 1_555 6_545 + Ti1 Ti1 Ti1 127.912(11) 6_555 1_555 4_555 + Ti1 Ti1 O1 38.384(9) 6_555 1_555 1_555 + Ti1 Ti1 O1 141.616(9) 6_555 1_555 5_555 + Ti1 Ti1 O1 99.338(4) 6_555 1_555 7_455 + Ti1 Ti1 O1 39.670(5) 6_555 1_555 13_555 + Ti1 Ti1 O1 99.338(4) 6_555 1_555 7_555 + Ti1 Ti1 O1 116.437(13) 6_555 1_555 13_545 + Ti1 Ti1 Ti1 127.912(11) 4_455 1_555 6_555 + Ti1 Ti1 Ti1 127.912(11) 4_455 1_555 6_545 + Ti1 Ti1 Ti1 76.767(18) 4_455 1_555 4_555 + Ti1 Ti1 O1 141.616(9) 4_455 1_555 1_555 + Ti1 Ti1 O1 38.384(9) 4_455 1_555 5_555 + Ti1 Ti1 O1 39.670(5) 4_455 1_555 7_455 + Ti1 Ti1 O1 99.338(4) 4_455 1_555 13_555 + Ti1 Ti1 O1 116.437(13) 4_455 1_555 7_555 + Ti1 Ti1 O1 99.338(4) 4_455 1_555 13_545 + Ti1 O1 Ti1 156.107(8) 6_555 1_555 6_545 + Ti1 O1 Ti1 101.947(4) 1_555 1_555 6_555 + Ti1 O1 Ti1 101.947(4) 1_555 1_555 6_545 + O1 O1 Ti1 49.995(9) 13_555 1_555 1_555 + O1 O1 Ti1 51.952(13) 13_555 1_555 6_555 + O1 O1 Ti1 151.941(5) 13_555 1_555 6_545 + O1 O1 O1 99.989(19) 13_545 1_555 13_555 + O1 O1 Ti1 49.995(9) 13_545 1_555 1_555 + O1 O1 Ti1 151.941(5) 13_545 1_555 6_555 + O1 O1 Ti1 51.952(13) 13_545 1_555 6_545 + O1 O1 O1 70.451(11) 8_545 1_555 13_545 + O1 O1 O1 134.6832(5) 8_545 1_555 13_555 + O1 O1 Ti1 106.658(5) 8_545 1_555 1_555 + O1 O1 Ti1 127.115(5) 8_545 1_555 6_555 + O1 O1 Ti1 43.7721(8) 8_545 1_555 6_545 + O1 O1 O1 146.683(10) 8_455 1_555 8_545 + O1 O1 O1 134.6832(5) 8_455 1_555 13_545 + O1 O1 O1 70.451(11) 8_455 1_555 13_555 + O1 O1 Ti1 106.658(5) 8_455 1_555 1_555 + O1 O1 Ti1 43.7721(8) 8_455 1_555 6_555 + O1 O1 Ti1 127.115(5) 8_455 1_555 6_545 + O1 O1 O1 85.286(3) 8_445 1_555 8_455 + O1 O1 O1 85.286(3) 8_445 1_555 8_545 + O1 O1 O1 70.451(11) 8_445 1_555 13_545 + O1 O1 O1 134.6832(5) 8_445 1_555 13_555 + O1 O1 Ti1 106.658(5) 8_445 1_555 1_555 + O1 O1 Ti1 127.115(5) 8_445 1_555 6_555 + O1 O1 Ti1 43.7721(8) 8_445 1_555 6_545 + O1 O1 O1 146.683(10) 8_555 1_555 8_445 + O1 O1 O1 85.286(3) 8_555 1_555 8_455 + O1 O1 O1 85.286(3) 8_555 1_555 8_545 + O1 O1 O1 134.6832(5) 8_555 1_555 13_545 + O1 O1 O1 70.451(11) 8_555 1_555 13_555 + O1 O1 Ti1 106.658(5) 8_555 1_555 1_555 + O1 O1 Ti1 43.7721(8) 8_555 1_555 6_555 + O1 O1 Ti1 127.115(5) 8_555 1_555 6_545 + O1 O1 O1 101.299(11) 6_545 1_555 8_555 + O1 O1 O1 49.808761(4) 6_545 1_555 8_445 + O1 O1 O1 101.299(11) 6_545 1_555 8_455 + O1 O1 O1 49.808761(4) 6_545 1_555 8_545 + O1 O1 O1 91.622(19) 6_545 1_555 13_545 + O1 O1 O1 168.38906(11) 6_545 1_555 13_555 + O1 O1 Ti1 141.616(9) 6_545 1_555 1_555 + O1 O1 Ti1 116.437(13) 6_545 1_555 6_555 + O1 O1 Ti1 39.670(5) 6_545 1_555 6_545 + O1 O1 O1 127.912(11) 7_555 1_555 6_545 + O1 O1 O1 78.701(11) 7_555 1_555 8_555 + O1 O1 O1 130.191239(4) 7_555 1_555 8_445 + O1 O1 O1 130.191239(4) 7_555 1_555 8_455 + O1 O1 O1 78.701(11) 7_555 1_555 8_545 + O1 O1 O1 59.740(11) 7_555 1_555 13_545 + O1 O1 O1 59.740(11) 7_555 1_555 13_555 + O1 O1 Ti1 38.384(9) 7_555 1_555 1_555 + O1 O1 Ti1 99.338(4) 7_555 1_555 6_555 + O1 O1 Ti1 99.338(4) 7_555 1_555 6_545 + O1 O1 O1 127.912(11) 6_555 1_555 7_555 + O1 O1 O1 76.767(18) 6_555 1_555 6_545 + O1 O1 O1 49.808761(4) 6_555 1_555 8_555 + O1 O1 O1 101.299(11) 6_555 1_555 8_445 + O1 O1 O1 49.808761(4) 6_555 1_555 8_455 + O1 O1 O1 101.299(11) 6_555 1_555 8_545 + O1 O1 O1 168.38906(11) 6_555 1_555 13_545 + O1 O1 O1 91.622(19) 6_555 1_555 13_555 + O1 O1 Ti1 141.616(9) 6_555 1_555 1_555 + O1 O1 Ti1 39.670(5) 6_555 1_555 6_555 + O1 O1 Ti1 116.437(13) 6_555 1_555 6_545 + O1 O1 O1 127.912(11) 7_455 1_555 6_555 + O1 O1 O1 76.767(18) 7_455 1_555 7_555 + O1 O1 O1 127.912(11) 7_455 1_555 6_545 + O1 O1 O1 130.191239(4) 7_455 1_555 8_555 + O1 O1 O1 78.701(11) 7_455 1_555 8_445 + O1 O1 O1 78.701(11) 7_455 1_555 8_455 + O1 O1 O1 130.191239(4) 7_455 1_555 8_545 + O1 O1 O1 59.740(11) 7_455 1_555 13_545 + O1 O1 O1 59.740(11) 7_455 1_555 13_555 + O1 O1 Ti1 38.384(9) 7_455 1_555 1_555 + O1 O1 Ti1 99.338(4) 7_455 1_555 6_555 + O1 O1 Ti1 99.338(4) 7_455 1_555 6_545 +####### End powder crystal structure ####### + + +####### Begin powder crystal structure ####### +data_Rutile_170016 +_audit_dataset.id 3eb54f2e-5c48-4748-89f2-6d417efd205c + +_pd_phase.id Rutile_170016 +_pd_phase.name Rutile +_model.id Rutile_170016 +_structure.id Rutile_170016 +_space_group.id Rutile_170016 +_model.structure_id Rutile_170016 +_structure.diffrn_id 800C +_structure.space_group_id Rutile_170016 + +_cell.length_a 4.6240(3) +_cell.length_b 4.6240(3) +_cell.length_c 2.98375(19) +_cell.angle_alpha 90 +_cell.angle_beta 90 +_cell.angle_gamma 90 +_cell.volume 63.797(8) +_cell.formula_units_Z 2 +_chemical_formula.weight 79.8658 +_chemical_formula.sum +;O2 Ti +; +_pd_phase.density_diffrn 4.1576(5) +_pd_phase.atten_coef_mu_calc 51.654(7) +_pd_phase.mass_atten_coef_mu_calc 124.239925 +_cell_measurement.theta_min 10 +_cell_measurement.theta_max 55.002982 +_space_group.crystal_system tetragonal +_space_group.name_H-M_alt +;P_42/m_n_m +; +loop_ + _space_group_symop.id + _space_group_symop.operation_xyz + 1 'x, y, z ' + 2 '-x, -y, z ' + 3 '-x+1/2, y+1/2, -z+1/2 ' + 4 '-x+1/2, y+1/2, z+1/2 ' + 5 '-y, -x, -z ' + 6 '-y, -x, z ' + 7 '-y+1/2, x+1/2, -z+1/2 ' + 8 '-y+1/2, x+1/2, z+1/2 ' + 9 'y, x, -z ' + 10 'y, x, z ' + 11 'y+1/2, -x+1/2, -z+1/2 ' + 12 'y+1/2, -x+1/2, z+1/2 ' + 13 'x, y, -z ' + 14 '-x, -y, -z ' + 15 'x+1/2, -y+1/2, -z+1/2 ' + 16 'x+1/2, -y+1/2, z+1/2 ' +loop_ + _atom_site.label + _atom_site.type_symbol + _atom_site.site_symmetry_multiplicity + _atom_site.fract_x + _atom_site.fract_y + _atom_site.fract_z + _atom_site.occupancy + _atom_site.B_iso_or_equiv + Ti1 Ti+4 2 0 0 0 1 1.36(6) + O1 O-2 4 0.30499 0.30499 0 1 1.21(12) +loop_ + _geom_bond_atom_site_label_1 + _geom_bond_atom_site_label_2 + _geom_bond_distance + _geom_bond_site_symmetry_1 + _geom_bond_site_symmetry_2 + Ti1 O1 1.96263(8) 1_555 3_544 + Ti1 O1 1.96263(8) 1_555 3_545 + Ti1 O1 1.96263(8) 1_555 11_454 + Ti1 O1 1.96263(8) 1_555 11_455 + Ti1 O1 1.99443(11) 1_555 1_555 + Ti1 O1 1.99443(11) 1_555 2_555 + Ti1 Ti1 2.98375(19) 1_555 1_554 + Ti1 Ti1 2.98375(19) 1_555 1_556 + O1 Ti1 1.96263(8) 1_555 3_554 + O1 Ti1 1.96263(8) 1_555 3_555 + O1 Ti1 1.99443(11) 1_555 1_555 + O1 O1 2.55047(14) 1_555 2_665 + O1 O1 2.79816(12) 1_555 11_554 + O1 O1 2.79816(12) 1_555 3_554 + O1 O1 2.79816(12) 1_555 3_545 + O1 O1 2.79816(12) 1_555 11_455 + O1 O1 2.79816(12) 1_555 3_555 + O1 O1 2.79816(12) 1_555 11_555 + O1 O1 2.79816(12) 1_555 3_544 + O1 O1 2.79816(12) 1_555 11_454 + O1 O1 2.98375(19) 1_555 1_556 + O1 O1 2.98375(19) 1_555 1_554 + loop_ + _geom_angle_atom_site_label_1 + _geom_angle_atom_site_label_2 + _geom_angle_atom_site_label_3 + _geom_angle + _geom_angle_site_symmetry_1 + _geom_angle_site_symmetry_2 + _geom_angle_site_symmetry_3 + O1 Ti1 O1 98.953(5) 3_545 1_555 3_544 + O1 Ti1 O1 180.000 11_454 1_555 3_545 + O1 Ti1 O1 81.047(5) 11_454 1_555 3_544 + O1 Ti1 O1 98.953(5) 11_455 1_555 11_454 + O1 Ti1 O1 81.047(5) 11_455 1_555 3_545 + O1 Ti1 O1 180.00000(2) 11_455 1_555 3_544 + O1 Ti1 O1 90.000 1_555 1_555 11_455 + O1 Ti1 O1 90.000 1_555 1_555 11_454 + O1 Ti1 O1 90.000 1_555 1_555 3_545 + O1 Ti1 O1 90.000 1_555 1_555 3_544 + O1 Ti1 O1 180.000 2_555 1_555 1_555 + O1 Ti1 O1 90.000 2_555 1_555 11_455 + O1 Ti1 O1 90.000 2_555 1_555 11_454 + O1 Ti1 O1 90.000 2_555 1_555 3_545 + O1 Ti1 O1 90.000 2_555 1_555 3_544 + Ti1 Ti1 O1 90.000 1_554 1_555 2_555 + Ti1 Ti1 O1 90.000 1_554 1_555 1_555 + Ti1 Ti1 O1 139.477(2) 1_554 1_555 11_455 + Ti1 Ti1 O1 40.523(2) 1_554 1_555 11_454 + Ti1 Ti1 O1 139.477(2) 1_554 1_555 3_545 + Ti1 Ti1 O1 40.523(2) 1_554 1_555 3_544 + Ti1 Ti1 Ti1 180.000 1_556 1_555 1_554 + Ti1 Ti1 O1 90.000 1_556 1_555 2_555 + Ti1 Ti1 O1 90.000 1_556 1_555 1_555 + Ti1 Ti1 O1 40.523(2) 1_556 1_555 11_455 + Ti1 Ti1 O1 139.477(2) 1_556 1_555 11_454 + Ti1 Ti1 O1 40.523(2) 1_556 1_555 3_545 + Ti1 Ti1 O1 139.477(2) 1_556 1_555 3_544 + Ti1 O1 Ti1 98.953(5) 3_555 1_555 3_554 + Ti1 O1 Ti1 130.523(2) 1_555 1_555 3_555 + Ti1 O1 Ti1 130.523(2) 1_555 1_555 3_554 + O1 O1 Ti1 180.000 2_665 1_555 1_555 + O1 O1 Ti1 49.477(2) 2_665 1_555 3_555 + O1 O1 Ti1 49.477(2) 2_665 1_555 3_554 + O1 O1 O1 62.8873(7) 11_554 1_555 2_665 + O1 O1 Ti1 117.1127(7) 11_554 1_555 1_555 + O1 O1 Ti1 96.267(3) 11_554 1_555 3_555 + O1 O1 Ti1 45.4605(14) 11_554 1_555 3_554 + O1 O1 O1 90.921(3) 3_554 1_555 11_554 + O1 O1 O1 62.8873(7) 3_554 1_555 2_665 + O1 O1 Ti1 117.1127(7) 3_554 1_555 1_555 + O1 O1 Ti1 96.267(3) 3_554 1_555 3_555 + O1 O1 Ti1 45.4605(14) 3_554 1_555 3_554 + O1 O1 O1 159.0573(5) 3_545 1_555 3_554 + O1 O1 O1 106.515(2) 3_545 1_555 11_554 + O1 O1 O1 135.4605(14) 3_545 1_555 2_665 + O1 O1 Ti1 44.5395(14) 3_545 1_555 1_555 + O1 O1 Ti1 93.316(4) 3_545 1_555 3_555 + O1 O1 Ti1 150.2739(6) 3_545 1_555 3_554 + O1 O1 O1 54.2253(14) 11_455 1_555 3_545 + O1 O1 O1 106.515(2) 11_455 1_555 3_554 + O1 O1 O1 159.0573(5) 11_455 1_555 11_554 + O1 O1 O1 135.4605(14) 11_455 1_555 2_665 + O1 O1 Ti1 44.5395(14) 11_455 1_555 1_555 + O1 O1 Ti1 93.316(4) 11_455 1_555 3_555 + O1 O1 Ti1 150.2739(6) 11_455 1_555 3_554 + O1 O1 O1 73.485(2) 3_555 1_555 11_455 + O1 O1 O1 111.433(4) 3_555 1_555 3_545 + O1 O1 O1 64.439(4) 3_555 1_555 3_554 + O1 O1 O1 125.7747(14) 3_555 1_555 11_554 + O1 O1 O1 62.8873(7) 3_555 1_555 2_665 + O1 O1 Ti1 117.1127(7) 3_555 1_555 1_555 + O1 O1 Ti1 45.4605(14) 3_555 1_555 3_555 + O1 O1 Ti1 96.267(3) 3_555 1_555 3_554 + O1 O1 O1 90.921(3) 11_555 1_555 3_555 + O1 O1 O1 111.433(4) 11_555 1_555 11_455 + O1 O1 O1 73.485(2) 11_555 1_555 3_545 + O1 O1 O1 125.7747(14) 11_555 1_555 3_554 + O1 O1 O1 64.439(4) 11_555 1_555 11_554 + O1 O1 O1 62.8873(7) 11_555 1_555 2_665 + O1 O1 Ti1 117.1127(7) 11_555 1_555 1_555 + O1 O1 Ti1 45.4605(14) 11_555 1_555 3_555 + O1 O1 Ti1 96.267(3) 11_555 1_555 3_554 + O1 O1 O1 106.515(2) 3_544 1_555 11_555 + O1 O1 O1 159.0573(5) 3_544 1_555 3_555 + O1 O1 O1 89.079(3) 3_544 1_555 11_455 + O1 O1 O1 64.439(4) 3_544 1_555 3_545 + O1 O1 O1 111.433(4) 3_544 1_555 3_554 + O1 O1 O1 73.485(2) 3_544 1_555 11_554 + O1 O1 O1 135.4605(14) 3_544 1_555 2_665 + O1 O1 Ti1 44.5395(14) 3_544 1_555 1_555 + O1 O1 Ti1 150.2739(6) 3_544 1_555 3_555 + O1 O1 Ti1 93.316(4) 3_544 1_555 3_554 + O1 O1 O1 54.2253(14) 11_454 1_555 3_544 + O1 O1 O1 159.0573(5) 11_454 1_555 11_555 + O1 O1 O1 106.515(2) 11_454 1_555 3_555 + O1 O1 O1 64.439(4) 11_454 1_555 11_455 + O1 O1 O1 89.079(3) 11_454 1_555 3_545 + O1 O1 O1 73.485(2) 11_454 1_555 3_554 + O1 O1 O1 111.433(4) 11_454 1_555 11_554 + O1 O1 O1 135.4605(14) 11_454 1_555 2_665 + O1 O1 Ti1 44.5395(14) 11_454 1_555 1_555 + O1 O1 Ti1 150.2739(6) 11_454 1_555 3_555 + O1 O1 Ti1 93.316(4) 11_454 1_555 3_554 + O1 O1 O1 122.219(2) 1_556 1_555 11_454 + O1 O1 O1 122.219(2) 1_556 1_555 3_544 + O1 O1 O1 57.781(2) 1_556 1_555 11_555 + O1 O1 O1 57.781(2) 1_556 1_555 3_555 + O1 O1 O1 57.781(2) 1_556 1_555 11_455 + O1 O1 O1 57.781(2) 1_556 1_555 3_545 + O1 O1 O1 122.219(2) 1_556 1_555 3_554 + O1 O1 O1 122.219(2) 1_556 1_555 11_554 + O1 O1 O1 90.000 1_556 1_555 2_665 + O1 O1 Ti1 90.000 1_556 1_555 1_555 + O1 O1 Ti1 40.523(2) 1_556 1_555 3_555 + O1 O1 Ti1 139.477(2) 1_556 1_555 3_554 + O1 O1 O1 180.000 1_554 1_555 1_556 + O1 O1 O1 57.781(2) 1_554 1_555 11_454 + O1 O1 O1 57.781(2) 1_554 1_555 3_544 + O1 O1 O1 122.219(2) 1_554 1_555 11_555 + O1 O1 O1 122.219(2) 1_554 1_555 3_555 + O1 O1 O1 122.219(2) 1_554 1_555 11_455 + O1 O1 O1 122.219(2) 1_554 1_555 3_545 + O1 O1 O1 57.781(2) 1_554 1_555 3_554 + O1 O1 O1 57.781(2) 1_554 1_555 11_554 + O1 O1 O1 90.000 1_554 1_555 2_665 + O1 O1 Ti1 90.000 1_554 1_555 1_555 + O1 O1 Ti1 139.477(2) 1_554 1_555 3_555 + O1 O1 Ti1 40.523(2) 1_554 1_555 3_554 +####### End powder crystal structure ####### + + +####### Begin phase and diffractogram information ####### +data_Anatase_170016_degaussa_raw_17 +_audit_dataset.id 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13.931589 + 6288 109.663736 109.612068 10.000000 0.100000 14.117274 13.941776 + 6289 109.677995 109.626337 13.000000 0.076923 14.124399 13.951982 + 6290 109.692255 109.640605 13.000000 0.076923 14.131627 13.962206 + 6291 109.706514 109.654874 13.000000 0.076923 14.138957 13.972448 + 6292 109.720774 109.669143 7.000000 0.142857 14.146383 13.982708 + 6293 109.735033 109.683411 9.000000 0.111111 14.153904 13.992985 + 6294 109.749293 109.697680 14.000000 0.071429 14.161516 14.003281 + 6295 109.763552 109.711948 6.000000 0.166667 14.169216 14.013595 + 6296 109.777812 109.726217 19.000000 0.052632 14.177003 14.023927 + 6297 109.792071 109.740486 15.000000 0.066667 14.184876 14.034277 + 6298 109.806331 109.754754 14.000000 0.071429 14.192834 14.044645 + 6299 109.820590 109.769023 11.000000 0.090909 14.200872 14.055032 + 6300 109.834850 109.783292 17.000000 0.058824 14.208988 14.065436 + 6301 109.849109 109.797560 20.000000 0.050000 14.217181 14.075858 + 6302 109.863369 109.811829 15.000000 0.066667 14.225447 14.086299 + 6303 109.877628 109.826098 10.000000 0.100000 14.233785 14.096758 + 6304 109.891888 109.840366 17.000000 0.058824 14.242194 14.107235 + 6305 109.906147 109.854635 6.000000 0.166667 14.250671 14.117730 + 6306 109.920407 109.868903 12.000000 0.083333 14.259215 14.128243 + 6307 109.934666 109.883172 13.000000 0.076923 14.267824 14.138775 + 6308 109.948926 109.897441 10.000000 0.100000 14.276495 14.149324 + 6309 109.963185 109.911709 11.000000 0.090909 14.285226 14.159892 + 6310 109.977445 109.925978 14.000000 0.071429 14.294015 14.170479 + 6311 109.991704 109.940247 16.000000 0.062500 14.302858 14.181083 + 6312 110.005964 109.954515 10.000000 0.100000 14.311754 14.191706 +####### End powder diffraction data ####### + + +####### Begin wavelength information ####### +data_degaussa_raw_18_wavelength +_audit_dataset.id 3eb54f2e-5c48-4748-89f2-6d417efd205c +_diffrn_radiation.id big_tube +_diffrn_radiation.probe x-ray +loop_ +_diffrn_radiation_wavelength.id +_diffrn_radiation_wavelength.wt +_diffrn_radiation_wavelength.value +0 0.5691000 1.5405960 +1 0.0159000 1.5347530 +2 0.0762000 1.5410580 +3 0.2517000 1.5444100 +4 0.0871000 1.5447210 +_diffrn_source.current 40 +_diffrn_source.device tube +_diffrn_source.power 1600 +_diffrn_source.voltage 40 +_diffrn_source.target Cu +####### End wavelength information ####### + +####### Begin instrument information ####### +data_degaussa_raw_18_instrument +_audit_dataset.id 3eb54f2e-5c48-4748-89f2-6d417efd205c +_pd_instr.id INST +_pd_instr.radiation_id big_tube +_pd_instr.cons_illum_flag no +_pd_instr.divg_eq_mono_spec 0.6 +_pd_instr.detector_circle_radius 250 +_pd_instr.geometry Bragg-Brentano +_pd_instr.soller_ax_mono_spec 4 + +_pd_instr_detector.id A +_pd_instr_detector.instr_id INST +_pd_instr.divg_eq_spec_detc 6.84 +_pd_instr.soller_ax_spec_detc 4 +####### End instrument information ####### + +####### Begin preferred orientation information ####### +data_Rutile_180017_degaussa_raw_18_preferred_orientation +_audit_dataset.id 3eb54f2e-5c48-4748-89f2-6d417efd205c +_pd_phase.id Rutile_180017 +_pd_diffractogram.id degaussa_raw_18 +_pd_pref_orient.geom srefln +loop_ +_pd_pref_orient_March_Dollase.id +_pd_pref_orient_March_Dollase.hkl +_pd_pref_orient_March_Dollase.r +0 [ 1 1 0 ] 1.037(10) +####### End preferred orientation information ####### + +####### Begin powder crystal structure ####### +data_Anatase_180017 +_audit_dataset.id 3eb54f2e-5c48-4748-89f2-6d417efd205c + +_pd_phase.id Anatase_180017 +_pd_phase.name Anatase +_model.id Anatase_180017 +_structure.id ana_STR__18 +_space_group.id I_41/a_m_d_S +_model.structure_id ana_STR__18 +_structure.diffrn_id 850C +_structure.space_group_id I_41/a_m_d_S + +_cell.length_a 3.801(3) +_cell.length_b 3.801(3) +_cell.length_c 9.603(19) +_cell.angle_alpha 90 +_cell.angle_beta 90 +_cell.angle_gamma 90 +_cell.volume 138.8(3) +_cell.formula_units_Z 2 +_chemical_formula.weight 159.7316 +_chemical_formula.sum +;O2 Ti +; +_pd_phase.density_diffrn 3.823(9) +_pd_phase.atten_coef_mu_calc 47.50(11) +_pd_phase.mass_atten_coef_mu_calc 124.239925 +_cell_measurement.theta_min 10 +_cell_measurement.theta_max 55.002982 +_space_group.crystal_system tetragonal +_space_group.name_H-M_alt +;I_41/a_m_d_S +; +loop_ + _space_group_symop.id + _space_group_symop.operation_xyz + 1 'x, y, z ' + 2 '-x, y, z ' + 3 '-x+1/2, -y+1/2, z+1/2 ' + 4 '-x+1/2, y, -z-1/4 ' + 5 '-y, -x, -z ' + 6 '-y, x+1/2, z+1/4 ' + 7 '-y+1/2, -x, z-1/4 ' + 8 '-y+1/2, x+1/2, -z+1/2 ' + 9 'y, -x, -z ' + 10 'y, x+1/2, z+1/4 ' + 11 'y+1/2, -x, z-1/4 ' + 12 'y+1/2, x+1/2, -z+1/2 ' + 13 'x, -y+1/2, -z+1/4 ' + 14 '-x, -y+1/2, -z+1/4 ' + 15 'x+1/2, -y+1/2, z+1/2 ' + 16 'x+1/2, y, -z-1/4 ' + 17 'x+1/2, y+1/2, z+1/2 ' + 18 '-x+1/2, y+1/2, z+1/2 ' + 19 '-x, -y, z ' + 20 '-x, y+1/2, -z+1/4 ' + 21 '-y+1/2, -x+1/2, -z+1/2 ' + 22 '-y+1/2, x, z-1/4 ' + 23 '-y, -x+1/2, z+1/4 ' + 24 '-y, x, -z ' + 25 'y+1/2, -x+1/2, -z+1/2 ' + 26 'y+1/2, x, z-1/4 ' + 27 'y, -x+1/2, z+1/4 ' + 28 'y, x, -z ' + 29 'x+1/2, -y, -z-1/4 ' + 30 '-x+1/2, -y, -z-1/4 ' + 31 'x, -y, z ' + 32 'x, y+1/2, -z+1/4 ' +loop_ + _atom_site.label + _atom_site.type_symbol + _atom_site.site_symmetry_multiplicity + _atom_site.fract_x + _atom_site.fract_y + _atom_site.fract_z + _atom_site.occupancy + _atom_site.B_iso_or_equiv + Ti1 Ti+4 4 0 0 0 1 1.55(6) + O1 O-2 8 0 0 0.2081 1 1.28(12) +loop_ + _geom_bond_atom_site_label_1 + _geom_bond_atom_site_label_2 + _geom_bond_distance + _geom_bond_site_symmetry_1 + _geom_bond_site_symmetry_2 + Ti1 O1 1.9428(13) 1_555 13_545 + Ti1 O1 1.9428(13) 1_555 7_555 + Ti1 O1 1.9428(13) 1_555 13_555 + Ti1 O1 1.9428(13) 1_555 7_455 + Ti1 O1 1.998(4) 1_555 5_555 + Ti1 O1 1.998(4) 1_555 1_555 + Ti1 Ti1 3.062(4) 1_555 6_545 + Ti1 Ti1 3.062(4) 1_555 4_555 + Ti1 Ti1 3.062(4) 1_555 6_555 + Ti1 Ti1 3.062(4) 1_555 4_455 + O1 Ti1 1.9428(13) 1_555 6_545 + O1 Ti1 1.9428(13) 1_555 6_555 + O1 Ti1 1.998(4) 1_555 1_555 + O1 O1 2.482(2) 1_555 13_555 + O1 O1 2.482(2) 1_555 13_545 + O1 O1 2.8058(19) 1_555 8_545 + O1 O1 2.8058(19) 1_555 8_455 + O1 O1 2.8058(19) 1_555 8_445 + O1 O1 2.8058(19) 1_555 8_555 + O1 O1 3.062(4) 1_555 6_545 + O1 O1 3.062(4) 1_555 7_555 + O1 O1 3.062(4) 1_555 6_555 + O1 O1 3.062(4) 1_555 7_455 + loop_ + _geom_angle_atom_site_label_1 + _geom_angle_atom_site_label_2 + _geom_angle_atom_site_label_3 + _geom_angle + _geom_angle_site_symmetry_1 + _geom_angle_site_symmetry_2 + _geom_angle_site_symmetry_3 + O1 Ti1 O1 92.458(10) 7_555 1_555 13_545 + O1 Ti1 O1 92.458(10) 13_555 1_555 7_555 + O1 Ti1 O1 156.09(5) 13_555 1_555 13_545 + O1 Ti1 O1 92.458(10) 7_455 1_555 13_555 + O1 Ti1 O1 156.09(5) 7_455 1_555 7_555 + O1 Ti1 O1 92.458(10) 7_455 1_555 13_545 + O1 Ti1 O1 78.05(2) 5_555 1_555 7_455 + O1 Ti1 O1 101.95(2) 5_555 1_555 13_555 + O1 Ti1 O1 78.05(2) 5_555 1_555 7_555 + O1 Ti1 O1 101.95(2) 5_555 1_555 13_545 + O1 Ti1 O1 180.000 1_555 1_555 5_555 + O1 Ti1 O1 101.95(2) 1_555 1_555 7_455 + O1 Ti1 O1 78.05(2) 1_555 1_555 13_555 + O1 Ti1 O1 101.95(2) 1_555 1_555 7_555 + O1 Ti1 O1 78.05(2) 1_555 1_555 13_545 + Ti1 Ti1 O1 38.37(6) 6_545 1_555 1_555 + Ti1 Ti1 O1 141.63(6) 6_545 1_555 5_555 + Ti1 Ti1 O1 99.34(3) 6_545 1_555 7_455 + Ti1 Ti1 O1 116.42(8) 6_545 1_555 13_555 + Ti1 Ti1 O1 99.34(3) 6_545 1_555 7_555 + Ti1 Ti1 O1 39.68(3) 6_545 1_555 13_545 + Ti1 Ti1 Ti1 127.93(7) 4_555 1_555 6_545 + Ti1 Ti1 O1 141.63(6) 4_555 1_555 1_555 + Ti1 Ti1 O1 38.37(6) 4_555 1_555 5_555 + Ti1 Ti1 O1 116.42(8) 4_555 1_555 7_455 + Ti1 Ti1 O1 99.34(3) 4_555 1_555 13_555 + Ti1 Ti1 O1 39.68(3) 4_555 1_555 7_555 + Ti1 Ti1 O1 99.34(3) 4_555 1_555 13_545 + Ti1 Ti1 Ti1 127.93(7) 6_555 1_555 4_555 + Ti1 Ti1 Ti1 76.74(12) 6_555 1_555 6_545 + Ti1 Ti1 O1 38.37(6) 6_555 1_555 1_555 + Ti1 Ti1 O1 141.63(6) 6_555 1_555 5_555 + Ti1 Ti1 O1 99.34(3) 6_555 1_555 7_455 + Ti1 Ti1 O1 39.68(3) 6_555 1_555 13_555 + Ti1 Ti1 O1 99.34(3) 6_555 1_555 7_555 + Ti1 Ti1 O1 116.42(8) 6_555 1_555 13_545 + Ti1 Ti1 Ti1 127.93(7) 4_455 1_555 6_555 + Ti1 Ti1 Ti1 76.74(12) 4_455 1_555 4_555 + Ti1 Ti1 Ti1 127.93(7) 4_455 1_555 6_545 + Ti1 Ti1 O1 141.63(6) 4_455 1_555 1_555 + Ti1 Ti1 O1 38.37(6) 4_455 1_555 5_555 + Ti1 Ti1 O1 39.68(3) 4_455 1_555 7_455 + Ti1 Ti1 O1 99.34(3) 4_455 1_555 13_555 + Ti1 Ti1 O1 116.42(8) 4_455 1_555 7_555 + Ti1 Ti1 O1 99.34(3) 4_455 1_555 13_545 + Ti1 O1 Ti1 156.09(5) 6_555 1_555 6_545 + Ti1 O1 Ti1 101.95(2) 1_555 1_555 6_555 + Ti1 O1 Ti1 101.95(2) 1_555 1_555 6_545 + O1 O1 Ti1 49.98(6) 13_555 1_555 1_555 + O1 O1 Ti1 51.97(8) 13_555 1_555 6_555 + O1 O1 Ti1 151.93(3) 13_555 1_555 6_545 + O1 O1 O1 99.96(12) 13_545 1_555 13_555 + O1 O1 Ti1 49.98(6) 13_545 1_555 1_555 + O1 O1 Ti1 151.93(3) 13_545 1_555 6_555 + O1 O1 Ti1 51.97(8) 13_545 1_555 6_545 + O1 O1 O1 70.47(7) 8_545 1_555 13_545 + O1 O1 O1 134.684(3) 8_545 1_555 13_555 + O1 O1 Ti1 106.67(3) 8_545 1_555 1_555 + O1 O1 Ti1 127.11(3) 8_545 1_555 6_555 + O1 O1 Ti1 43.771(5) 8_545 1_555 6_545 + O1 O1 O1 146.67(7) 8_455 1_555 8_545 + O1 O1 O1 134.684(3) 8_455 1_555 13_545 + O1 O1 O1 70.47(7) 8_455 1_555 13_555 + O1 O1 Ti1 106.67(3) 8_455 1_555 1_555 + O1 O1 Ti1 43.771(5) 8_455 1_555 6_555 + O1 O1 Ti1 127.11(3) 8_455 1_555 6_545 + O1 O1 O1 85.282(18) 8_445 1_555 8_455 + O1 O1 O1 85.282(18) 8_445 1_555 8_545 + O1 O1 O1 70.47(7) 8_445 1_555 13_545 + O1 O1 O1 134.684(3) 8_445 1_555 13_555 + O1 O1 Ti1 106.67(3) 8_445 1_555 1_555 + O1 O1 Ti1 127.11(3) 8_445 1_555 6_555 + O1 O1 Ti1 43.771(5) 8_445 1_555 6_545 + O1 O1 O1 146.67(7) 8_555 1_555 8_445 + O1 O1 O1 85.282(18) 8_555 1_555 8_455 + O1 O1 O1 85.282(18) 8_555 1_555 8_545 + O1 O1 O1 134.684(3) 8_555 1_555 13_545 + O1 O1 O1 70.47(7) 8_555 1_555 13_555 + O1 O1 Ti1 106.67(3) 8_555 1_555 1_555 + O1 O1 Ti1 43.771(5) 8_555 1_555 6_555 + O1 O1 Ti1 127.11(3) 8_555 1_555 6_545 + O1 O1 O1 101.28(7) 6_545 1_555 8_555 + O1 O1 O1 49.808765(8) 6_545 1_555 8_445 + O1 O1 O1 101.28(7) 6_545 1_555 8_455 + O1 O1 O1 49.808765(8) 6_545 1_555 8_545 + O1 O1 O1 91.65(12) 6_545 1_555 13_545 + O1 O1 O1 168.3892(7) 6_545 1_555 13_555 + O1 O1 Ti1 141.63(6) 6_545 1_555 1_555 + O1 O1 Ti1 116.42(8) 6_545 1_555 6_555 + O1 O1 Ti1 39.68(3) 6_545 1_555 6_545 + O1 O1 O1 127.93(7) 7_555 1_555 6_545 + O1 O1 O1 78.72(7) 7_555 1_555 8_555 + O1 O1 O1 130.191235(8) 7_555 1_555 8_445 + O1 O1 O1 130.191235(8) 7_555 1_555 8_455 + O1 O1 O1 78.72(7) 7_555 1_555 8_545 + O1 O1 O1 59.72(7) 7_555 1_555 13_545 + O1 O1 O1 59.72(7) 7_555 1_555 13_555 + O1 O1 Ti1 38.37(6) 7_555 1_555 1_555 + O1 O1 Ti1 99.34(3) 7_555 1_555 6_555 + O1 O1 Ti1 99.34(3) 7_555 1_555 6_545 + O1 O1 O1 127.93(7) 6_555 1_555 7_555 + O1 O1 O1 76.74(12) 6_555 1_555 6_545 + O1 O1 O1 49.808765(8) 6_555 1_555 8_555 + O1 O1 O1 101.28(7) 6_555 1_555 8_445 + O1 O1 O1 49.808765(8) 6_555 1_555 8_455 + O1 O1 O1 101.28(7) 6_555 1_555 8_545 + O1 O1 O1 168.3892(7) 6_555 1_555 13_545 + O1 O1 O1 91.65(12) 6_555 1_555 13_555 + O1 O1 Ti1 141.63(6) 6_555 1_555 1_555 + O1 O1 Ti1 39.68(3) 6_555 1_555 6_555 + O1 O1 Ti1 116.42(8) 6_555 1_555 6_545 + O1 O1 O1 127.93(7) 7_455 1_555 6_555 + O1 O1 O1 76.74(12) 7_455 1_555 7_555 + O1 O1 O1 127.93(7) 7_455 1_555 6_545 + O1 O1 O1 130.191235(8) 7_455 1_555 8_555 + O1 O1 O1 78.72(7) 7_455 1_555 8_445 + O1 O1 O1 78.72(7) 7_455 1_555 8_455 + O1 O1 O1 130.191235(8) 7_455 1_555 8_545 + O1 O1 O1 59.72(7) 7_455 1_555 13_545 + O1 O1 O1 59.72(7) 7_455 1_555 13_555 + O1 O1 Ti1 38.37(6) 7_455 1_555 1_555 + O1 O1 Ti1 99.34(3) 7_455 1_555 6_555 + O1 O1 Ti1 99.34(3) 7_455 1_555 6_545 +####### End powder crystal structure ####### + + +####### Begin powder crystal structure ####### +data_Rutile_180017 +_audit_dataset.id 3eb54f2e-5c48-4748-89f2-6d417efd205c + +_pd_phase.id Rutile_180017 +_pd_phase.name Rutile +_model.id Rutile_180017 +_structure.id Rutile_180017 +_space_group.id Rutile_180017 +_model.structure_id Rutile_180017 +_structure.diffrn_id 850C +_structure.space_group_id Rutile_180017 + +_cell.length_a 4.6259(2) +_cell.length_b 4.6259(2) +_cell.length_c 2.98564(16) +_cell.angle_alpha 90 +_cell.angle_beta 90 +_cell.angle_gamma 90 +_cell.volume 63.891(7) +_cell.formula_units_Z 2 +_chemical_formula.weight 79.8658 +_chemical_formula.sum +;O2 Ti +; +_pd_phase.density_diffrn 4.1515(5) +_pd_phase.atten_coef_mu_calc 51.578(6) +_pd_phase.mass_atten_coef_mu_calc 124.239925 +_cell_measurement.theta_min 10 +_cell_measurement.theta_max 55.002982 +_space_group.crystal_system tetragonal +_space_group.name_H-M_alt +;P_42/m_n_m +; +loop_ + _space_group_symop.id + _space_group_symop.operation_xyz + 1 'x, y, z ' + 2 '-x, -y, z ' + 3 '-x+1/2, y+1/2, -z+1/2 ' + 4 '-x+1/2, y+1/2, z+1/2 ' + 5 '-y, -x, -z ' + 6 '-y, -x, z ' + 7 '-y+1/2, x+1/2, -z+1/2 ' + 8 '-y+1/2, x+1/2, z+1/2 ' + 9 'y, x, -z ' + 10 'y, x, z ' + 11 'y+1/2, -x+1/2, -z+1/2 ' + 12 'y+1/2, -x+1/2, z+1/2 ' + 13 'x, y, -z ' + 14 '-x, -y, -z ' + 15 'x+1/2, -y+1/2, -z+1/2 ' + 16 'x+1/2, -y+1/2, z+1/2 ' +loop_ + _atom_site.label + _atom_site.type_symbol + _atom_site.site_symmetry_multiplicity + _atom_site.fract_x + _atom_site.fract_y + _atom_site.fract_z + _atom_site.occupancy + _atom_site.B_iso_or_equiv + Ti1 Ti+4 2 0 0 0 1 1.55(6) + O1 O-2 4 0.30499 0.30499 0 1 1.28(12) +loop_ + _geom_bond_atom_site_label_1 + _geom_bond_atom_site_label_2 + _geom_bond_distance + _geom_bond_site_symmetry_1 + _geom_bond_site_symmetry_2 + Ti1 O1 1.96369(7) 1_555 3_544 + Ti1 O1 1.96369(7) 1_555 3_545 + Ti1 O1 1.96369(7) 1_555 11_454 + Ti1 O1 1.96369(7) 1_555 11_455 + Ti1 O1 1.99526(10) 1_555 1_555 + Ti1 O1 1.99526(10) 1_555 2_555 + Ti1 Ti1 2.98564(16) 1_555 1_554 + Ti1 Ti1 2.98564(16) 1_555 1_556 + O1 Ti1 1.96369(7) 1_555 3_554 + O1 Ti1 1.96369(7) 1_555 3_555 + O1 Ti1 1.99526(10) 1_555 1_555 + O1 O1 2.55153(12) 1_555 2_665 + O1 O1 2.79949(11) 1_555 3_554 + O1 O1 2.79949(11) 1_555 11_554 + O1 O1 2.79949(11) 1_555 3_545 + O1 O1 2.79949(11) 1_555 11_455 + O1 O1 2.79949(11) 1_555 11_555 + O1 O1 2.79949(11) 1_555 3_555 + O1 O1 2.79949(11) 1_555 3_544 + O1 O1 2.79949(11) 1_555 11_454 + O1 O1 2.98564(16) 1_555 1_556 + O1 O1 2.98564(16) 1_555 1_554 + loop_ + _geom_angle_atom_site_label_1 + _geom_angle_atom_site_label_2 + _geom_angle_atom_site_label_3 + _geom_angle + _geom_angle_site_symmetry_1 + _geom_angle_site_symmetry_2 + _geom_angle_site_symmetry_3 + O1 Ti1 O1 98.965(4) 3_545 1_555 3_544 + O1 Ti1 O1 180.000 11_454 1_555 3_545 + O1 Ti1 O1 81.035(4) 11_454 1_555 3_544 + O1 Ti1 O1 98.965(4) 11_455 1_555 11_454 + O1 Ti1 O1 81.035(4) 11_455 1_555 3_545 + O1 Ti1 O1 180.000000(19) 11_455 1_555 3_544 + O1 Ti1 O1 90.000 1_555 1_555 11_455 + O1 Ti1 O1 90.000 1_555 1_555 11_454 + O1 Ti1 O1 90.000 1_555 1_555 3_545 + O1 Ti1 O1 90.000 1_555 1_555 3_544 + O1 Ti1 O1 180.000 2_555 1_555 1_555 + O1 Ti1 O1 90.000 2_555 1_555 11_455 + O1 Ti1 O1 90.000 2_555 1_555 11_454 + O1 Ti1 O1 90.000 2_555 1_555 3_545 + O1 Ti1 O1 90.000 2_555 1_555 3_544 + Ti1 Ti1 O1 90.000 1_554 1_555 2_555 + Ti1 Ti1 O1 90.000 1_554 1_555 1_555 + Ti1 Ti1 O1 139.483(2) 1_554 1_555 11_455 + Ti1 Ti1 O1 40.517(2) 1_554 1_555 11_454 + Ti1 Ti1 O1 139.483(2) 1_554 1_555 3_545 + Ti1 Ti1 O1 40.517(2) 1_554 1_555 3_544 + Ti1 Ti1 Ti1 180.000 1_556 1_555 1_554 + Ti1 Ti1 O1 90.000 1_556 1_555 2_555 + Ti1 Ti1 O1 90.000 1_556 1_555 1_555 + Ti1 Ti1 O1 40.517(2) 1_556 1_555 11_455 + Ti1 Ti1 O1 139.483(2) 1_556 1_555 11_454 + Ti1 Ti1 O1 40.517(2) 1_556 1_555 3_545 + Ti1 Ti1 O1 139.483(2) 1_556 1_555 3_544 + Ti1 O1 Ti1 98.965(4) 3_555 1_555 3_554 + Ti1 O1 Ti1 130.517(2) 1_555 1_555 3_555 + Ti1 O1 Ti1 130.517(2) 1_555 1_555 3_554 + O1 O1 Ti1 180.000 2_665 1_555 1_555 + O1 O1 Ti1 49.483(2) 2_665 1_555 3_555 + O1 O1 Ti1 49.483(2) 2_665 1_555 3_554 + O1 O1 O1 62.8892(6) 3_554 1_555 2_665 + O1 O1 Ti1 117.1108(6) 3_554 1_555 1_555 + O1 O1 Ti1 96.276(3) 3_554 1_555 3_555 + O1 O1 Ti1 45.4569(12) 3_554 1_555 3_554 + O1 O1 O1 90.914(2) 11_554 1_555 3_554 + O1 O1 O1 62.8892(6) 11_554 1_555 2_665 + O1 O1 Ti1 117.1108(6) 11_554 1_555 1_555 + O1 O1 Ti1 96.276(3) 11_554 1_555 3_555 + O1 O1 Ti1 45.4569(12) 11_554 1_555 3_554 + O1 O1 O1 106.5201(18) 3_545 1_555 11_554 + O1 O1 O1 159.0586(4) 3_545 1_555 3_554 + O1 O1 O1 135.4569(12) 3_545 1_555 2_665 + O1 O1 Ti1 44.5431(12) 3_545 1_555 1_555 + O1 O1 Ti1 93.305(4) 3_545 1_555 3_555 + O1 O1 Ti1 150.2754(5) 3_545 1_555 3_554 + O1 O1 O1 54.2217(12) 11_455 1_555 3_545 + O1 O1 O1 159.0586(4) 11_455 1_555 11_554 + O1 O1 O1 106.5201(18) 11_455 1_555 3_554 + O1 O1 O1 135.4569(12) 11_455 1_555 2_665 + O1 O1 Ti1 44.5431(12) 11_455 1_555 1_555 + O1 O1 Ti1 93.305(4) 11_455 1_555 3_555 + O1 O1 Ti1 150.2754(5) 11_455 1_555 3_554 + O1 O1 O1 111.423(4) 11_555 1_555 11_455 + O1 O1 O1 73.4799(18) 11_555 1_555 3_545 + O1 O1 O1 64.450(4) 11_555 1_555 11_554 + O1 O1 O1 125.7783(12) 11_555 1_555 3_554 + O1 O1 O1 62.8892(6) 11_555 1_555 2_665 + O1 O1 Ti1 117.1108(6) 11_555 1_555 1_555 + O1 O1 Ti1 45.4569(12) 11_555 1_555 3_555 + O1 O1 Ti1 96.276(3) 11_555 1_555 3_554 + O1 O1 O1 90.914(2) 3_555 1_555 11_555 + O1 O1 O1 73.4799(18) 3_555 1_555 11_455 + O1 O1 O1 111.423(4) 3_555 1_555 3_545 + O1 O1 O1 125.7783(12) 3_555 1_555 11_554 + O1 O1 O1 64.450(4) 3_555 1_555 3_554 + O1 O1 O1 62.8892(6) 3_555 1_555 2_665 + O1 O1 Ti1 117.1108(6) 3_555 1_555 1_555 + O1 O1 Ti1 45.4569(12) 3_555 1_555 3_555 + O1 O1 Ti1 96.276(3) 3_555 1_555 3_554 + O1 O1 O1 159.0586(4) 3_544 1_555 3_555 + O1 O1 O1 106.5201(18) 3_544 1_555 11_555 + O1 O1 O1 89.086(2) 3_544 1_555 11_455 + O1 O1 O1 64.450(4) 3_544 1_555 3_545 + O1 O1 O1 73.4799(18) 3_544 1_555 11_554 + O1 O1 O1 111.423(4) 3_544 1_555 3_554 + O1 O1 O1 135.4569(12) 3_544 1_555 2_665 + O1 O1 Ti1 44.5431(12) 3_544 1_555 1_555 + O1 O1 Ti1 150.2754(5) 3_544 1_555 3_555 + O1 O1 Ti1 93.305(4) 3_544 1_555 3_554 + O1 O1 O1 54.2217(12) 11_454 1_555 3_544 + O1 O1 O1 106.5201(18) 11_454 1_555 3_555 + O1 O1 O1 159.0586(4) 11_454 1_555 11_555 + O1 O1 O1 64.450(4) 11_454 1_555 11_455 + O1 O1 O1 89.086(2) 11_454 1_555 3_545 + O1 O1 O1 111.423(4) 11_454 1_555 11_554 + O1 O1 O1 73.4799(18) 11_454 1_555 3_554 + O1 O1 O1 135.4569(12) 11_454 1_555 2_665 + O1 O1 Ti1 44.5431(12) 11_454 1_555 1_555 + O1 O1 Ti1 150.2754(5) 11_454 1_555 3_555 + O1 O1 Ti1 93.305(4) 11_454 1_555 3_554 + O1 O1 O1 122.2251(19) 1_556 1_555 11_454 + O1 O1 O1 122.2251(19) 1_556 1_555 3_544 + O1 O1 O1 57.7749(19) 1_556 1_555 3_555 + O1 O1 O1 57.7749(19) 1_556 1_555 11_555 + O1 O1 O1 57.7749(19) 1_556 1_555 11_455 + O1 O1 O1 57.7749(19) 1_556 1_555 3_545 + O1 O1 O1 122.2251(19) 1_556 1_555 11_554 + O1 O1 O1 122.2251(19) 1_556 1_555 3_554 + O1 O1 O1 90.000 1_556 1_555 2_665 + O1 O1 Ti1 90.000 1_556 1_555 1_555 + O1 O1 Ti1 40.517(2) 1_556 1_555 3_555 + O1 O1 Ti1 139.483(2) 1_556 1_555 3_554 + O1 O1 O1 180.000 1_554 1_555 1_556 + O1 O1 O1 57.7749(19) 1_554 1_555 11_454 + O1 O1 O1 57.7749(19) 1_554 1_555 3_544 + O1 O1 O1 122.2251(19) 1_554 1_555 3_555 + O1 O1 O1 122.2251(19) 1_554 1_555 11_555 + O1 O1 O1 122.2251(19) 1_554 1_555 11_455 + O1 O1 O1 122.2251(19) 1_554 1_555 3_545 + O1 O1 O1 57.7749(19) 1_554 1_555 11_554 + O1 O1 O1 57.7749(19) 1_554 1_555 3_554 + O1 O1 O1 90.000 1_554 1_555 2_665 + O1 O1 Ti1 90.000 1_554 1_555 1_555 + O1 O1 Ti1 139.483(2) 1_554 1_555 3_555 + O1 O1 Ti1 40.517(2) 1_554 1_555 3_554 +####### End powder crystal structure ####### + + +####### Begin phase and diffractogram information ####### +data_Anatase_180017_degaussa_raw_18 +_audit_dataset.id 3eb54f2e-5c48-4748-89f2-6d417efd205c +_pd_phase.id Anatase_180017 +_pd_diffractogram.id degaussa_raw_18 +_pd_phase_mass.percent 2.3(4) +loop_ +_refln.id +_refln.index_h +_refln.index_k +_refln.index_l +_refln.d_spacing +_refln.wavelength_id +_refln.F_squared_calc +_refln.F_squared_meas +004 0 0 4 2.400736 0 0.101723 0.103151 +008 0 0 8 1.200368 0 0.009355 0.008831 +101 1 0 1 3.534478 0 0.208953 0.216108 +103 1 0 3 2.448509 0 0.023584 0.026984 +105 1 0 5 1.714218 0 0.188789 0.189188 +107 1 0 7 1.290390 0 0.009407 0.009637 +109 1 0 9 1.027292 0 0.043588 0.050658 +112 1 1 2 2.345430 0 0.027903 0.028894 +116 1 1 6 1.375172 0 0.098045 0.114848 +200 2 0 0 1.900663 0 0.234001 0.223971 +202 2 0 2 1.767239 0 0.000000 0.000000 +204 2 0 4 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12.943784 + 6239 108.965020 108.909465 19.000000 0.052632 13.079027 12.951578 + 6240 108.979280 108.923734 15.000000 0.066667 13.082585 12.959387 + 6241 108.993539 108.938003 11.000000 0.090909 13.086367 12.967213 + 6242 109.007799 108.952272 10.000000 0.100000 13.090356 12.975054 + 6243 109.022058 108.966541 5.000000 0.200000 13.094533 12.982911 + 6244 109.036318 108.980811 11.000000 0.090909 13.098877 12.990784 + 6245 109.050577 108.995080 13.000000 0.076923 13.103364 12.998672 + 6246 109.064837 109.009349 15.000000 0.066667 13.107964 13.006577 + 6247 109.079096 109.023618 11.000000 0.090909 13.112672 13.014498 + 6248 109.093356 109.037887 15.000000 0.066667 13.117558 13.022434 + 6249 109.107615 109.052157 11.000000 0.090909 13.122678 13.030387 + 6250 109.121875 109.066426 17.000000 0.058824 13.127986 13.038355 + 6251 109.136134 109.080695 15.000000 0.066667 13.133436 13.046340 + 6252 109.150394 109.094964 14.000000 0.071429 13.139009 13.054340 + 6253 109.164653 109.109233 13.000000 0.076923 13.144699 13.062357 + 6254 109.178913 109.123502 10.000000 0.100000 13.150500 13.070389 + 6255 109.193172 109.137772 19.000000 0.052632 13.156408 13.078438 + 6256 109.207432 109.152041 12.000000 0.083333 13.162417 13.086502 + 6257 109.221691 109.166310 17.000000 0.058824 13.168523 13.094583 + 6258 109.235951 109.180579 17.000000 0.058824 13.174723 13.102679 + 6259 109.250210 109.194848 6.000000 0.166667 13.181014 13.110792 + 6260 109.264470 109.209118 12.000000 0.083333 13.187392 13.118921 + 6261 109.278729 109.223387 14.000000 0.071429 13.193854 13.127066 + 6262 109.292989 109.237656 15.000000 0.066667 13.200395 13.135227 + 6263 109.307248 109.251925 15.000000 0.066667 13.207013 13.143404 + 6264 109.321508 109.266195 11.000000 0.090909 13.213705 13.151598 + 6265 109.335767 109.280464 15.000000 0.066667 13.220469 13.159807 + 6266 109.350027 109.294733 18.000000 0.055556 13.227301 13.168033 + 6267 109.364286 109.309002 13.000000 0.076923 13.234199 13.176275 + 6268 109.378546 109.323271 12.000000 0.083333 13.241161 13.184533 + 6269 109.392805 109.337541 14.000000 0.071429 13.248186 13.192807 + 6270 109.407065 109.351810 11.000000 0.090909 13.255270 13.201098 + 6271 109.421324 109.366079 14.000000 0.071429 13.262412 13.209404 + 6272 109.435584 109.380348 14.000000 0.071429 13.269609 13.217727 + 6273 109.449843 109.394617 9.000000 0.111111 13.276862 13.226067 + 6274 109.464103 109.408887 23.000000 0.043478 13.284167 13.234422 + 6275 109.478362 109.423156 9.000000 0.111111 13.291523 13.242794 + 6276 109.492622 109.437425 13.000000 0.076923 13.298928 13.251182 + 6277 109.506881 109.451694 19.000000 0.052632 13.306382 13.259587 + 6278 109.521141 109.465964 15.000000 0.066667 13.313882 13.268008 + 6279 109.535400 109.480233 10.000000 0.100000 13.321429 13.276445 + 6280 109.549660 109.494502 20.000000 0.050000 13.329019 13.284898 + 6281 109.563919 109.508771 13.000000 0.076923 13.336653 13.293368 + 6282 109.578179 109.523040 14.000000 0.071429 13.344329 13.301854 + 6283 109.592438 109.537310 14.000000 0.071429 13.352046 13.310357 + 6284 109.606698 109.551579 17.000000 0.058824 13.359803 13.318876 + 6285 109.620957 109.565848 8.000000 0.125000 13.367599 13.327412 + 6286 109.635217 109.580117 10.000000 0.100000 13.375434 13.335964 + 6287 109.649476 109.594387 14.000000 0.071429 13.383306 13.344532 + 6288 109.663736 109.608656 14.000000 0.071429 13.391214 13.353117 + 6289 109.677995 109.622925 17.000000 0.058824 13.399159 13.361719 + 6290 109.692255 109.637194 11.000000 0.090909 13.407138 13.370336 + 6291 109.706514 109.651463 15.000000 0.066667 13.415152 13.378971 + 6292 109.720774 109.665733 19.000000 0.052632 13.423200 13.387622 + 6293 109.735033 109.680002 19.000000 0.052632 13.431281 13.396289 + 6294 109.749293 109.694271 6.000000 0.166667 13.439395 13.404973 + 6295 109.763552 109.708540 15.000000 0.066667 13.447540 13.413674 + 6296 109.777812 109.722810 16.000000 0.062500 13.455717 13.422391 + 6297 109.792071 109.737079 17.000000 0.058824 13.463925 13.431125 + 6298 109.806331 109.751348 9.000000 0.111111 13.472163 13.439875 + 6299 109.820590 109.765617 13.000000 0.076923 13.480431 13.448642 + 6300 109.834850 109.779887 13.000000 0.076923 13.488728 13.457426 + 6301 109.849109 109.794156 21.000000 0.047619 13.497055 13.466226 + 6302 109.863369 109.808425 10.000000 0.100000 13.505410 13.475043 + 6303 109.877628 109.822694 10.000000 0.100000 13.513793 13.483876 + 6304 109.891888 109.836963 17.000000 0.058824 13.522204 13.492727 + 6305 109.906147 109.851233 10.000000 0.100000 13.530642 13.501594 + 6306 109.920407 109.865502 19.000000 0.052632 13.539108 13.510477 + 6307 109.934666 109.879771 10.000000 0.100000 13.547600 13.519378 + 6308 109.948926 109.894040 10.000000 0.100000 13.556119 13.528295 + 6309 109.963185 109.908310 19.000000 0.052632 13.564664 13.537229 + 6310 109.977445 109.922579 4.000000 0.250000 13.573235 13.546179 + 6311 109.991704 109.936848 13.000000 0.076923 13.581831 13.555147 + 6312 110.005964 109.951117 11.000000 0.090909 13.590453 13.564131 +####### End powder diffraction data ####### + + +####### Begin wavelength information ####### +data_degaussa_raw_19_wavelength +_audit_dataset.id 3eb54f2e-5c48-4748-89f2-6d417efd205c +_diffrn_radiation.id big_tube +_diffrn_radiation.probe x-ray +loop_ +_diffrn_radiation_wavelength.id +_diffrn_radiation_wavelength.wt +_diffrn_radiation_wavelength.value +0 0.5691000 1.5405960 +1 0.0159000 1.5347530 +2 0.0762000 1.5410580 +3 0.2517000 1.5444100 +4 0.0871000 1.5447210 +_diffrn_source.current 40 +_diffrn_source.device tube +_diffrn_source.power 1600 +_diffrn_source.voltage 40 +_diffrn_source.target Cu +####### End wavelength information ####### + +####### Begin instrument information ####### +data_degaussa_raw_19_instrument +_audit_dataset.id 3eb54f2e-5c48-4748-89f2-6d417efd205c +_pd_instr.id INST +_pd_instr.radiation_id big_tube +_pd_instr.cons_illum_flag no +_pd_instr.divg_eq_mono_spec 0.6 +_pd_instr.detector_circle_radius 250 +_pd_instr.geometry Bragg-Brentano +_pd_instr.soller_ax_mono_spec 4 + +_pd_instr_detector.id A +_pd_instr_detector.instr_id INST +_pd_instr.divg_eq_spec_detc 6.84 +_pd_instr.soller_ax_spec_detc 4 +####### End instrument information ####### + +####### Begin preferred orientation information ####### +data_Rutile_190018_degaussa_raw_19_preferred_orientation +_audit_dataset.id 3eb54f2e-5c48-4748-89f2-6d417efd205c +_pd_phase.id Rutile_190018 +_pd_diffractogram.id degaussa_raw_19 +_pd_pref_orient.geom srefln +loop_ +_pd_pref_orient_March_Dollase.id +_pd_pref_orient_March_Dollase.hkl +_pd_pref_orient_March_Dollase.r +0 [ 1 1 0 ] 1.038(11) +####### End preferred orientation information ####### + +####### Begin powder crystal structure ####### +data_Rutile_190018 +_audit_dataset.id 3eb54f2e-5c48-4748-89f2-6d417efd205c + +_pd_phase.id Rutile_190018 +_pd_phase.name Rutile +_model.id Rutile_190018 +_structure.id Rutile_190018 +_space_group.id Rutile_190018 +_model.structure_id Rutile_190018 +_structure.diffrn_id 900C +_structure.space_group_id Rutile_190018 + +_cell.length_a 4.62812(19) +_cell.length_b 4.62812(19) +_cell.length_c 2.98722(15) +_cell.angle_alpha 90 +_cell.angle_beta 90 +_cell.angle_gamma 90 +_cell.volume 63.985(6) +_cell.formula_units_Z 2 +_chemical_formula.weight 79.8658 +_chemical_formula.sum +;O2 Ti +; +_pd_phase.density_diffrn 4.1454(4) +_pd_phase.atten_coef_mu_calc 51.502(5) +_pd_phase.mass_atten_coef_mu_calc 124.239925 +_cell_measurement.theta_min 10 +_cell_measurement.theta_max 55.002982 +_space_group.crystal_system tetragonal +_space_group.name_H-M_alt +;P_42/m_n_m +; +loop_ + _space_group_symop.id + _space_group_symop.operation_xyz + 1 'x, y, z ' + 2 '-x, -y, z ' + 3 '-x+1/2, y+1/2, -z+1/2 ' + 4 '-x+1/2, y+1/2, z+1/2 ' + 5 '-y, -x, -z ' + 6 '-y, -x, z ' + 7 '-y+1/2, x+1/2, -z+1/2 ' + 8 '-y+1/2, x+1/2, z+1/2 ' + 9 'y, x, -z ' + 10 'y, x, z ' + 11 'y+1/2, -x+1/2, -z+1/2 ' + 12 'y+1/2, -x+1/2, z+1/2 ' + 13 'x, y, -z ' + 14 '-x, -y, -z ' + 15 'x+1/2, -y+1/2, -z+1/2 ' + 16 'x+1/2, -y+1/2, z+1/2 ' +loop_ + _atom_site.label + _atom_site.type_symbol + _atom_site.site_symmetry_multiplicity + _atom_site.fract_x + _atom_site.fract_y + _atom_site.fract_z + _atom_site.occupancy + _atom_site.B_iso_or_equiv + Ti1 Ti+4 2 0 0 0 1 1.57(6) + O1 O-2 4 0.30499 0.30499 0 1 1.10(12) +loop_ + _geom_bond_atom_site_label_1 + _geom_bond_atom_site_label_2 + _geom_bond_distance + _geom_bond_site_symmetry_1 + _geom_bond_site_symmetry_2 + Ti1 O1 1.96469(7) 1_555 11_454 + Ti1 O1 1.96469(7) 1_555 3_544 + Ti1 O1 1.96469(7) 1_555 11_455 + Ti1 O1 1.96469(7) 1_555 3_545 + Ti1 O1 1.99621(8) 1_555 1_555 + Ti1 O1 1.99621(8) 1_555 2_555 + Ti1 Ti1 2.98722(15) 1_555 1_554 + Ti1 Ti1 2.98722(15) 1_555 1_556 + O1 Ti1 1.96469(7) 1_555 3_554 + O1 Ti1 1.96469(7) 1_555 3_555 + O1 Ti1 1.99621(8) 1_555 1_555 + O1 O1 2.55274(11) 1_555 2_665 + O1 O1 2.80086(9) 1_555 3_554 + O1 O1 2.80086(9) 1_555 11_554 + O1 O1 2.80086(9) 1_555 3_545 + O1 O1 2.80086(9) 1_555 11_455 + O1 O1 2.80086(9) 1_555 3_555 + O1 O1 2.80086(9) 1_555 11_555 + O1 O1 2.80086(9) 1_555 3_544 + O1 O1 2.80086(9) 1_555 11_454 + O1 O1 2.98722(15) 1_555 1_556 + O1 O1 2.98722(15) 1_555 1_554 + loop_ + _geom_angle_atom_site_label_1 + _geom_angle_atom_site_label_2 + _geom_angle_atom_site_label_3 + _geom_angle + _geom_angle_site_symmetry_1 + _geom_angle_site_symmetry_2 + _geom_angle_site_symmetry_3 + O1 Ti1 O1 81.031(4) 3_544 1_555 11_454 + O1 Ti1 O1 180.000000(12) 11_455 1_555 3_544 + O1 Ti1 O1 98.969(4) 11_455 1_555 11_454 + O1 Ti1 O1 81.031(4) 3_545 1_555 11_455 + O1 Ti1 O1 98.969(4) 3_545 1_555 3_544 + O1 Ti1 O1 180.000 3_545 1_555 11_454 + O1 Ti1 O1 90.000 1_555 1_555 3_545 + O1 Ti1 O1 90.000 1_555 1_555 11_455 + O1 Ti1 O1 90.000 1_555 1_555 3_544 + O1 Ti1 O1 90.000 1_555 1_555 11_454 + O1 Ti1 O1 180.000000(17) 2_555 1_555 1_555 + O1 Ti1 O1 90.000 2_555 1_555 3_545 + O1 Ti1 O1 90.000 2_555 1_555 11_455 + O1 Ti1 O1 90.000 2_555 1_555 3_544 + O1 Ti1 O1 90.000 2_555 1_555 11_454 + Ti1 Ti1 O1 90.000 1_554 1_555 2_555 + Ti1 Ti1 O1 90.000 1_554 1_555 1_555 + Ti1 Ti1 O1 139.4843(18) 1_554 1_555 3_545 + Ti1 Ti1 O1 139.4843(18) 1_554 1_555 11_455 + Ti1 Ti1 O1 40.5157(18) 1_554 1_555 3_544 + Ti1 Ti1 O1 40.5157(18) 1_554 1_555 11_454 + Ti1 Ti1 Ti1 180.000 1_556 1_555 1_554 + Ti1 Ti1 O1 90.000 1_556 1_555 2_555 + Ti1 Ti1 O1 90.000 1_556 1_555 1_555 + Ti1 Ti1 O1 40.5157(18) 1_556 1_555 3_545 + Ti1 Ti1 O1 40.5157(18) 1_556 1_555 11_455 + Ti1 Ti1 O1 139.4843(18) 1_556 1_555 3_544 + Ti1 Ti1 O1 139.4843(18) 1_556 1_555 11_454 + Ti1 O1 Ti1 98.969(4) 3_555 1_555 3_554 + Ti1 O1 Ti1 130.5157(18) 1_555 1_555 3_555 + Ti1 O1 Ti1 130.5157(18) 1_555 1_555 3_554 + O1 O1 Ti1 180.000 2_665 1_555 1_555 + O1 O1 Ti1 49.4843(18) 2_665 1_555 3_555 + O1 O1 Ti1 49.4843(18) 2_665 1_555 3_554 + O1 O1 O1 62.8896(5) 3_554 1_555 2_665 + O1 O1 Ti1 117.1104(5) 3_554 1_555 1_555 + O1 O1 Ti1 96.278(3) 3_554 1_555 3_555 + O1 O1 Ti1 45.4559(11) 3_554 1_555 3_554 + O1 O1 O1 90.912(2) 11_554 1_555 3_554 + O1 O1 O1 62.8896(5) 11_554 1_555 2_665 + O1 O1 Ti1 117.1104(5) 11_554 1_555 1_555 + O1 O1 Ti1 96.278(3) 11_554 1_555 3_555 + O1 O1 Ti1 45.4559(11) 11_554 1_555 3_554 + O1 O1 O1 106.5215(16) 3_545 1_555 11_554 + O1 O1 O1 159.0589(4) 3_545 1_555 3_554 + O1 O1 O1 135.4559(11) 3_545 1_555 2_665 + O1 O1 Ti1 44.5441(11) 3_545 1_555 1_555 + O1 O1 Ti1 93.303(3) 3_545 1_555 3_555 + O1 O1 Ti1 150.2758(5) 3_545 1_555 3_554 + O1 O1 O1 54.2207(11) 11_455 1_555 3_545 + O1 O1 O1 159.0589(4) 11_455 1_555 11_554 + O1 O1 O1 106.5215(16) 11_455 1_555 3_554 + O1 O1 O1 135.4559(11) 11_455 1_555 2_665 + O1 O1 Ti1 44.5441(11) 11_455 1_555 1_555 + O1 O1 Ti1 93.303(3) 11_455 1_555 3_555 + O1 O1 Ti1 150.2758(5) 11_455 1_555 3_554 + O1 O1 O1 73.4785(16) 3_555 1_555 11_455 + O1 O1 O1 111.420(3) 3_555 1_555 3_545 + O1 O1 O1 125.7793(11) 3_555 1_555 11_554 + O1 O1 O1 64.453(3) 3_555 1_555 3_554 + O1 O1 O1 62.8896(5) 3_555 1_555 2_665 + O1 O1 Ti1 117.1104(5) 3_555 1_555 1_555 + O1 O1 Ti1 45.4559(11) 3_555 1_555 3_555 + O1 O1 Ti1 96.278(3) 3_555 1_555 3_554 + O1 O1 O1 90.912(2) 11_555 1_555 3_555 + O1 O1 O1 111.420(3) 11_555 1_555 11_455 + O1 O1 O1 73.4785(16) 11_555 1_555 3_545 + O1 O1 O1 64.453(3) 11_555 1_555 11_554 + O1 O1 O1 125.7793(11) 11_555 1_555 3_554 + O1 O1 O1 62.8896(5) 11_555 1_555 2_665 + O1 O1 Ti1 117.1104(5) 11_555 1_555 1_555 + O1 O1 Ti1 45.4559(11) 11_555 1_555 3_555 + O1 O1 Ti1 96.278(3) 11_555 1_555 3_554 + O1 O1 O1 106.5215(16) 3_544 1_555 11_555 + O1 O1 O1 159.0589(4) 3_544 1_555 3_555 + O1 O1 O1 89.088(2) 3_544 1_555 11_455 + O1 O1 O1 64.453(3) 3_544 1_555 3_545 + O1 O1 O1 73.4785(16) 3_544 1_555 11_554 + O1 O1 O1 111.420(3) 3_544 1_555 3_554 + O1 O1 O1 135.4559(11) 3_544 1_555 2_665 + O1 O1 Ti1 44.5441(11) 3_544 1_555 1_555 + O1 O1 Ti1 150.2758(5) 3_544 1_555 3_555 + O1 O1 Ti1 93.303(3) 3_544 1_555 3_554 + O1 O1 O1 54.2207(11) 11_454 1_555 3_544 + O1 O1 O1 159.0589(4) 11_454 1_555 11_555 + O1 O1 O1 106.5215(16) 11_454 1_555 3_555 + O1 O1 O1 64.453(3) 11_454 1_555 11_455 + O1 O1 O1 89.088(2) 11_454 1_555 3_545 + O1 O1 O1 111.420(3) 11_454 1_555 11_554 + O1 O1 O1 73.4785(16) 11_454 1_555 3_554 + O1 O1 O1 135.4559(11) 11_454 1_555 2_665 + O1 O1 Ti1 44.5441(11) 11_454 1_555 1_555 + O1 O1 Ti1 150.2758(5) 11_454 1_555 3_555 + O1 O1 Ti1 93.303(3) 11_454 1_555 3_554 + O1 O1 O1 122.2265(17) 1_556 1_555 11_454 + O1 O1 O1 122.2265(17) 1_556 1_555 3_544 + O1 O1 O1 57.7735(17) 1_556 1_555 11_555 + O1 O1 O1 57.7735(17) 1_556 1_555 3_555 + O1 O1 O1 57.7735(17) 1_556 1_555 11_455 + O1 O1 O1 57.7735(17) 1_556 1_555 3_545 + O1 O1 O1 122.2265(17) 1_556 1_555 11_554 + O1 O1 O1 122.2265(17) 1_556 1_555 3_554 + O1 O1 O1 90.000 1_556 1_555 2_665 + O1 O1 Ti1 90.000 1_556 1_555 1_555 + O1 O1 Ti1 40.5157(18) 1_556 1_555 3_555 + O1 O1 Ti1 139.4843(18) 1_556 1_555 3_554 + O1 O1 O1 180.000 1_554 1_555 1_556 + O1 O1 O1 57.7735(17) 1_554 1_555 11_454 + O1 O1 O1 57.7735(17) 1_554 1_555 3_544 + O1 O1 O1 122.2265(17) 1_554 1_555 11_555 + O1 O1 O1 122.2265(17) 1_554 1_555 3_555 + O1 O1 O1 122.2265(17) 1_554 1_555 11_455 + O1 O1 O1 122.2265(17) 1_554 1_555 3_545 + O1 O1 O1 57.7735(17) 1_554 1_555 11_554 + O1 O1 O1 57.7735(17) 1_554 1_555 3_554 + O1 O1 O1 90.000 1_554 1_555 2_665 + O1 O1 Ti1 90.000 1_554 1_555 1_555 + O1 O1 Ti1 139.4843(18) 1_554 1_555 3_555 + O1 O1 Ti1 40.5157(18) 1_554 1_555 3_554 +####### End powder crystal structure ####### + + +####### Begin phase and diffractogram information ####### +data_Rutile_190018_degaussa_raw_19 +_audit_dataset.id 3eb54f2e-5c48-4748-89f2-6d417efd205c +_pd_phase.id Rutile_190018 +_pd_diffractogram.id degaussa_raw_19 +_pd_phase_mass.percent 100 +loop_ +_refln.id +_refln.index_h +_refln.index_k +_refln.index_l +_refln.d_spacing +_refln.wavelength_id +_refln.F_squared_calc +_refln.F_squared_meas +002 0 0 2 1.493612 0 3.247459 3.652114 +101 1 0 1 2.509823 0 5.367143 5.276095 +103 1 0 3 0.973465 0 1.160942 1.294683 +110 1 1 0 3.272578 0 7.085863 7.085791 +111 1 1 1 2.206284 0 3.714595 3.631474 +112 1 1 2 1.358782 0 4.724991 4.976087 +113 1 1 3 0.952621 0 0.390885 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108.180748 108.122819 15.000000 0.066667 13.565211 12.836215 + 6185 108.195007 108.137088 17.000000 0.058824 13.568519 12.843959 + 6186 108.209267 108.151357 15.000000 0.066667 13.585898 12.851720 + 6187 108.223526 108.165627 10.000000 0.100000 13.617630 12.859497 + 6188 108.237786 108.179896 13.000000 0.076923 13.664234 12.867290 + 6189 108.252045 108.194166 19.000000 0.052632 13.726169 12.875099 + 6190 108.266305 108.208435 13.000000 0.076923 13.803342 12.882925 + 6191 108.280564 108.222705 14.000000 0.071429 13.894375 12.890767 + 6192 108.294824 108.236974 11.000000 0.090909 13.995643 12.898626 + 6193 108.309083 108.251244 15.000000 0.066667 14.100347 12.906501 + 6194 108.323343 108.265513 14.000000 0.071429 14.198172 12.914392 + 6195 108.337602 108.279783 9.000000 0.111111 14.276286 12.922300 + 6196 108.351862 108.294052 13.000000 0.076923 14.322118 12.930224 + 6197 108.366121 108.308322 14.000000 0.071429 14.327232 12.938165 + 6198 108.380381 108.322591 14.000000 0.071429 14.290386 12.946122 + 6199 108.394640 108.336860 15.000000 0.066667 14.217886 12.954096 + 6200 108.408900 108.351130 14.000000 0.071429 14.121069 12.962086 + 6201 108.423159 108.365399 19.000000 0.052632 14.012549 12.970092 + 6202 108.437419 108.379669 14.000000 0.071429 13.903143 12.978115 + 6203 108.451678 108.393938 12.000000 0.083333 13.800385 12.986155 + 6204 108.465938 108.408208 9.000000 0.111111 13.708446 12.994211 + 6205 108.480197 108.422477 15.000000 0.066667 13.628865 13.002284 + 6206 108.494457 108.436747 10.000000 0.100000 13.561481 13.010373 + 6207 108.508716 108.451016 12.000000 0.083333 13.505229 13.018479 + 6208 108.522976 108.465286 13.000000 0.076923 13.458690 13.026602 + 6209 108.537235 108.479555 9.000000 0.111111 13.420407 13.034741 + 6210 108.551495 108.493825 5.000000 0.200000 13.389040 13.042896 + 6211 108.565754 108.508094 18.000000 0.055556 13.363420 13.051069 + 6212 108.580014 108.522364 17.000000 0.058824 13.342559 13.059258 + 6213 108.594273 108.536633 8.000000 0.125000 13.325619 13.067463 + 6214 108.608533 108.550903 10.000000 0.100000 13.311910 13.075686 + 6215 108.622792 108.565172 7.000000 0.142857 13.300941 13.083925 + 6216 108.637052 108.579442 12.000000 0.083333 13.292397 13.092181 + 6217 108.651311 108.593711 14.000000 0.071429 13.285942 13.100453 + 6218 108.665571 108.607980 13.000000 0.076923 13.281198 13.108742 + 6219 108.679830 108.622250 19.000000 0.052632 13.277898 13.117048 + 6220 108.694090 108.636519 14.000000 0.071429 13.275836 13.125371 + 6221 108.708349 108.650789 17.000000 0.058824 13.274845 13.133710 + 6222 108.722609 108.665058 12.000000 0.083333 13.274785 13.142067 + 6223 108.736868 108.679328 18.000000 0.055556 13.275537 13.150440 + 6224 108.751128 108.693597 15.000000 0.066667 13.277003 13.158830 + 6225 108.765387 108.707867 10.000000 0.100000 13.279097 13.167237 + 6226 108.779647 108.722136 26.000000 0.038462 13.281749 13.175660 + 6227 108.793906 108.736406 13.000000 0.076923 13.284896 13.184101 + 6228 108.808166 108.750675 6.000000 0.166667 13.288486 13.192558 + 6229 108.822425 108.764945 8.000000 0.125000 13.292472 13.201032 + 6230 108.836685 108.779214 10.000000 0.100000 13.296814 13.209523 + 6231 108.850944 108.793484 15.000000 0.066667 13.301479 13.218031 + 6232 108.865204 108.807753 17.000000 0.058824 13.306435 13.226556 + 6233 108.879463 108.822023 11.000000 0.090909 13.311657 13.235098 + 6234 108.893723 108.836292 9.000000 0.111111 13.317121 13.243657 + 6235 108.907982 108.850562 15.000000 0.066667 13.322806 13.252233 + 6236 108.922242 108.864831 13.000000 0.076923 13.328694 13.260826 + 6237 108.936501 108.879101 13.000000 0.076923 13.334768 13.269435 + 6238 108.950761 108.893370 16.000000 0.062500 13.341015 13.278062 + 6239 108.965020 108.907640 5.000000 0.200000 13.347422 13.286706 + 6240 108.979280 108.921909 16.000000 0.062500 13.353976 13.295367 + 6241 108.993539 108.936179 17.000000 0.058824 13.360667 13.304045 + 6242 109.007799 108.950448 5.000000 0.200000 13.367486 13.312740 + 6243 109.022058 108.964718 16.000000 0.062500 13.374425 13.321452 + 6244 109.036318 108.978987 7.000000 0.142857 13.381476 13.330181 + 6245 109.050577 108.993257 15.000000 0.066667 13.388632 13.338928 + 6246 109.064837 109.007526 17.000000 0.058824 13.395887 13.347691 + 6247 109.079096 109.021796 15.000000 0.066667 13.403234 13.356472 + 6248 109.093356 109.036065 4.000000 0.250000 13.410669 13.365270 + 6249 109.107615 109.050335 16.000000 0.062500 13.418188 13.374085 + 6250 109.121875 109.064604 12.000000 0.083333 13.425785 13.382917 + 6251 109.136134 109.078874 17.000000 0.058824 13.433456 13.391766 + 6252 109.150394 109.093144 15.000000 0.066667 13.441199 13.400632 + 6253 109.164653 109.107413 20.000000 0.050000 13.449009 13.409516 + 6254 109.178913 109.121683 11.000000 0.090909 13.456884 13.418417 + 6255 109.193172 109.135952 13.000000 0.076923 13.464820 13.427335 + 6256 109.207432 109.150222 17.000000 0.058824 13.472816 13.436271 + 6257 109.221691 109.164491 16.000000 0.062500 13.480868 13.445224 + 6258 109.235951 109.178761 13.000000 0.076923 13.488975 13.454194 + 6259 109.250210 109.193030 10.000000 0.100000 13.497133 13.463181 + 6260 109.264470 109.207300 14.000000 0.071429 13.505343 13.472186 + 6261 109.278729 109.221569 17.000000 0.058824 13.513600 13.481208 + 6262 109.292989 109.235839 11.000000 0.090909 13.521905 13.490247 + 6263 109.307248 109.250108 10.000000 0.100000 13.530255 13.499304 + 6264 109.321508 109.264378 11.000000 0.090909 13.538648 13.508378 + 6265 109.335767 109.278647 10.000000 0.100000 13.547084 13.517470 + 6266 109.350027 109.292917 12.000000 0.083333 13.555562 13.526579 + 6267 109.364286 109.307186 15.000000 0.066667 13.564079 13.535705 + 6268 109.378546 109.321456 8.000000 0.125000 13.572636 13.544849 + 6269 109.392805 109.335725 18.000000 0.055556 13.581230 13.554010 + 6270 109.407065 109.349995 12.000000 0.083333 13.589861 13.563189 + 6271 109.421324 109.364264 17.000000 0.058824 13.598528 13.572385 + 6272 109.435584 109.378534 19.000000 0.052632 13.607231 13.581598 + 6273 109.449843 109.392804 15.000000 0.066667 13.615967 13.590830 + 6274 109.464103 109.407073 7.000000 0.142857 13.624738 13.600078 + 6275 109.478362 109.421343 5.000000 0.200000 13.633541 13.609345 + 6276 109.492622 109.435612 12.000000 0.083333 13.642376 13.618628 + 6277 109.506881 109.449882 18.000000 0.055556 13.651243 13.627930 + 6278 109.521141 109.464151 12.000000 0.083333 13.660141 13.637249 + 6279 109.535400 109.478421 12.000000 0.083333 13.669070 13.646585 + 6280 109.549660 109.492690 13.000000 0.076923 13.678028 13.655939 + 6281 109.563919 109.506960 15.000000 0.066667 13.687016 13.665311 + 6282 109.578179 109.521229 15.000000 0.066667 13.696032 13.674700 + 6283 109.592438 109.535499 15.000000 0.066667 13.705078 13.684108 + 6284 109.606698 109.549768 15.000000 0.066667 13.714151 13.693532 + 6285 109.620957 109.564038 8.000000 0.125000 13.723252 13.702975 + 6286 109.635217 109.578308 16.000000 0.062500 13.732380 13.712435 + 6287 109.649476 109.592577 7.000000 0.142857 13.741535 13.721912 + 6288 109.663736 109.606847 16.000000 0.062500 13.750716 13.731408 + 6289 109.677995 109.621116 17.000000 0.058824 13.759924 13.740921 + 6290 109.692255 109.635386 11.000000 0.090909 13.769158 13.750452 + 6291 109.706514 109.649655 10.000000 0.100000 13.778417 13.760001 + 6292 109.720774 109.663925 14.000000 0.071429 13.787702 13.769567 + 6293 109.735033 109.678194 8.000000 0.125000 13.797012 13.779152 + 6294 109.749293 109.692464 13.000000 0.076923 13.806346 13.788754 + 6295 109.763552 109.706733 19.000000 0.052632 13.815706 13.798374 + 6296 109.777812 109.721003 11.000000 0.090909 13.825089 13.808012 + 6297 109.792071 109.735273 15.000000 0.066667 13.834497 13.817667 + 6298 109.806331 109.749542 20.000000 0.050000 13.843929 13.827341 + 6299 109.820590 109.763812 11.000000 0.090909 13.853384 13.837032 + 6300 109.834850 109.778081 13.000000 0.076923 13.862863 13.846741 + 6301 109.849109 109.792351 9.000000 0.111111 13.872364 13.856468 + 6302 109.863369 109.806620 12.000000 0.083333 13.881887 13.866213 + 6303 109.877628 109.820890 15.000000 0.066667 13.891429 13.875977 + 6304 109.891888 109.835160 13.000000 0.076923 13.900982 13.885757 + 6305 109.906147 109.849429 20.000000 0.050000 13.910535 13.895556 + 6306 109.920407 109.863699 15.000000 0.066667 13.920082 13.905373 + 6307 109.934666 109.877968 8.000000 0.125000 13.929660 13.915208 + 6308 109.948926 109.892238 13.000000 0.076923 13.939305 13.925061 + 6309 109.963185 109.906507 16.000000 0.062500 13.948989 13.934932 + 6310 109.977445 109.920777 14.000000 0.071429 13.958697 13.944821 + 6311 109.991704 109.935046 18.000000 0.055556 13.968428 13.954728 + 6312 110.005964 109.949316 17.000000 0.058824 13.978181 13.964653 +####### End powder diffraction data ####### + + +####### Begin wavelength information ####### +data_degaussa_raw_20_wavelength +_audit_dataset.id 3eb54f2e-5c48-4748-89f2-6d417efd205c +_diffrn_radiation.id big_tube +_diffrn_radiation.probe x-ray +loop_ +_diffrn_radiation_wavelength.id +_diffrn_radiation_wavelength.wt +_diffrn_radiation_wavelength.value +0 0.5691000 1.5405960 +1 0.0159000 1.5347530 +2 0.0762000 1.5410580 +3 0.2517000 1.5444100 +4 0.0871000 1.5447210 +_diffrn_source.current 40 +_diffrn_source.device tube +_diffrn_source.power 1600 +_diffrn_source.voltage 40 +_diffrn_source.target Cu +####### End wavelength information ####### + +####### Begin instrument information ####### +data_degaussa_raw_20_instrument +_audit_dataset.id 3eb54f2e-5c48-4748-89f2-6d417efd205c +_pd_instr.id INST +_pd_instr.radiation_id big_tube +_pd_instr.cons_illum_flag no +_pd_instr.divg_eq_mono_spec 0.6 +_pd_instr.detector_circle_radius 250 +_pd_instr.geometry Bragg-Brentano +_pd_instr.soller_ax_mono_spec 4 + +_pd_instr_detector.id A +_pd_instr_detector.instr_id INST +_pd_instr.divg_eq_spec_detc 6.84 +_pd_instr.soller_ax_spec_detc 4 +####### End instrument information ####### + +####### Begin preferred orientation information ####### +data_Rutile_200019_degaussa_raw_20_preferred_orientation +_audit_dataset.id 3eb54f2e-5c48-4748-89f2-6d417efd205c +_pd_phase.id Rutile_200019 +_pd_diffractogram.id degaussa_raw_20 +_pd_pref_orient.geom srefln +loop_ +_pd_pref_orient_March_Dollase.id +_pd_pref_orient_March_Dollase.hkl +_pd_pref_orient_March_Dollase.r +0 [ 1 1 0 ] 1.030(10) +####### End preferred orientation information ####### + +####### Begin powder crystal structure ####### +data_Rutile_200019 +_audit_dataset.id 3eb54f2e-5c48-4748-89f2-6d417efd205c + +_pd_phase.id Rutile_200019 +_pd_phase.name Rutile +_model.id Rutile_200019 +_structure.id Rutile_200019 +_space_group.id Rutile_200019 +_model.structure_id Rutile_200019 +_structure.diffrn_id 30C +_structure.space_group_id Rutile_200019 + +_cell.length_a 4.59483(13) +_cell.length_b 4.59483(13) +_cell.length_c 2.96004(10) +_cell.angle_alpha 90 +_cell.angle_beta 90 +_cell.angle_gamma 90 +_cell.volume 62.494(4) +_cell.formula_units_Z 2 +_chemical_formula.weight 79.8658 +_chemical_formula.sum +;O2 Ti +; +_pd_phase.density_diffrn 4.2443(3) +_pd_phase.atten_coef_mu_calc 52.731(4) +_pd_phase.mass_atten_coef_mu_calc 124.239925 +_cell_measurement.theta_min 10 +_cell_measurement.theta_max 55.002982 +_space_group.crystal_system tetragonal +_space_group.name_H-M_alt +;P_42/m_n_m +; +loop_ + _space_group_symop.id + _space_group_symop.operation_xyz + 1 'x, y, z ' + 2 '-x, -y, z ' + 3 '-x+1/2, y+1/2, -z+1/2 ' + 4 '-x+1/2, y+1/2, z+1/2 ' + 5 '-y, -x, -z ' + 6 '-y, -x, z ' + 7 '-y+1/2, x+1/2, -z+1/2 ' + 8 '-y+1/2, x+1/2, z+1/2 ' + 9 'y, x, -z ' + 10 'y, x, z ' + 11 'y+1/2, -x+1/2, -z+1/2 ' + 12 'y+1/2, -x+1/2, z+1/2 ' + 13 'x, y, -z ' + 14 '-x, -y, -z ' + 15 'x+1/2, -y+1/2, -z+1/2 ' + 16 'x+1/2, -y+1/2, z+1/2 ' +loop_ + _atom_site.label + _atom_site.type_symbol + _atom_site.site_symmetry_multiplicity + _atom_site.fract_x + _atom_site.fract_y + _atom_site.fract_z + _atom_site.occupancy + _atom_site.B_iso_or_equiv + Ti1 Ti+4 2 0 0 0 1 0.53(5) + O1 O-2 4 0.30499 0.30499 0 1 0.61(11) +loop_ + _geom_bond_atom_site_label_1 + _geom_bond_atom_site_label_2 + _geom_bond_distance + _geom_bond_site_symmetry_1 + _geom_bond_site_symmetry_2 + Ti1 O1 1.94839(5) 1_555 3_544 + Ti1 O1 1.94839(5) 1_555 11_454 + Ti1 O1 1.94839(5) 1_555 11_455 + Ti1 O1 1.94839(5) 1_555 3_545 + Ti1 O1 1.98185(6) 1_555 1_555 + Ti1 O1 1.98185(6) 1_555 2_555 + Ti1 Ti1 2.96004(10) 1_555 1_554 + Ti1 Ti1 2.96004(10) 1_555 1_556 + O1 Ti1 1.94839(5) 1_555 3_554 + O1 Ti1 1.94839(5) 1_555 3_555 + O1 Ti1 1.98185(6) 1_555 1_555 + O1 O1 2.53438(7) 1_555 2_665 + O1 O1 2.77920(6) 1_555 3_554 + O1 O1 2.77920(6) 1_555 11_554 + O1 O1 2.77920(6) 1_555 3_545 + O1 O1 2.77920(6) 1_555 11_455 + O1 O1 2.77920(6) 1_555 3_555 + O1 O1 2.77920(6) 1_555 11_555 + O1 O1 2.77920(6) 1_555 3_544 + O1 O1 2.77920(6) 1_555 11_454 + O1 O1 2.96004(10) 1_555 1_556 + O1 O1 2.96004(10) 1_555 1_554 + loop_ + _geom_angle_atom_site_label_1 + _geom_angle_atom_site_label_2 + _geom_angle_atom_site_label_3 + _geom_angle + _geom_angle_site_symmetry_1 + _geom_angle_site_symmetry_2 + _geom_angle_site_symmetry_3 + O1 Ti1 O1 81.140(3) 11_454 1_555 3_544 + O1 Ti1 O1 98.860(3) 11_455 1_555 11_454 + O1 Ti1 O1 180.000 11_455 1_555 3_544 + O1 Ti1 O1 81.140(3) 3_545 1_555 11_455 + O1 Ti1 O1 180.000 3_545 1_555 11_454 + O1 Ti1 O1 98.860(3) 3_545 1_555 3_544 + O1 Ti1 O1 90.000 1_555 1_555 3_545 + O1 Ti1 O1 90.000 1_555 1_555 11_455 + O1 Ti1 O1 90.000 1_555 1_555 11_454 + O1 Ti1 O1 90.000 1_555 1_555 3_544 + O1 Ti1 O1 180.000000(12) 2_555 1_555 1_555 + O1 Ti1 O1 90.000 2_555 1_555 3_545 + O1 Ti1 O1 90.000 2_555 1_555 11_455 + O1 Ti1 O1 90.000 2_555 1_555 11_454 + O1 Ti1 O1 90.000 2_555 1_555 3_544 + Ti1 Ti1 O1 90.000 1_554 1_555 2_555 + Ti1 Ti1 O1 90.000 1_554 1_555 1_555 + Ti1 Ti1 O1 139.4299(13) 1_554 1_555 3_545 + Ti1 Ti1 O1 139.4299(13) 1_554 1_555 11_455 + Ti1 Ti1 O1 40.5701(13) 1_554 1_555 11_454 + Ti1 Ti1 O1 40.5701(13) 1_554 1_555 3_544 + Ti1 Ti1 Ti1 180.000 1_556 1_555 1_554 + Ti1 Ti1 O1 90.000 1_556 1_555 2_555 + Ti1 Ti1 O1 90.000 1_556 1_555 1_555 + Ti1 Ti1 O1 40.5701(13) 1_556 1_555 3_545 + Ti1 Ti1 O1 40.5701(13) 1_556 1_555 11_455 + Ti1 Ti1 O1 139.4299(13) 1_556 1_555 11_454 + Ti1 Ti1 O1 139.4299(13) 1_556 1_555 3_544 + Ti1 O1 Ti1 98.860(3) 3_555 1_555 3_554 + Ti1 O1 Ti1 130.5701(13) 1_555 1_555 3_555 + Ti1 O1 Ti1 130.5701(13) 1_555 1_555 3_554 + O1 O1 Ti1 180.000 2_665 1_555 1_555 + O1 O1 Ti1 49.4299(13) 2_665 1_555 3_555 + O1 O1 Ti1 49.4299(13) 2_665 1_555 3_554 + O1 O1 O1 62.8736(4) 3_554 1_555 2_665 + O1 O1 Ti1 117.1264(4) 3_554 1_555 1_555 + O1 O1 Ti1 96.1987(19) 3_554 1_555 3_555 + O1 O1 Ti1 45.4877(7) 3_554 1_555 3_554 + O1 O1 O1 90.9755(15) 11_554 1_555 3_554 + O1 O1 O1 62.8736(4) 11_554 1_555 2_665 + O1 O1 Ti1 117.1264(4) 11_554 1_555 1_555 + O1 O1 Ti1 96.1987(19) 11_554 1_555 3_555 + O1 O1 Ti1 45.4877(7) 11_554 1_555 3_554 + O1 O1 O1 106.4748(11) 3_545 1_555 11_554 + O1 O1 O1 159.0473(3) 3_545 1_555 3_554 + O1 O1 O1 135.4877(7) 3_545 1_555 2_665 + O1 O1 Ti1 44.5123(7) 3_545 1_555 1_555 + O1 O1 Ti1 93.398(2) 3_545 1_555 3_555 + O1 O1 Ti1 150.2621(3) 3_545 1_555 3_554 + O1 O1 O1 54.2528(8) 11_455 1_555 3_545 + O1 O1 O1 159.0473(3) 11_455 1_555 11_554 + O1 O1 O1 106.4748(11) 11_455 1_555 3_554 + O1 O1 O1 135.4877(7) 11_455 1_555 2_665 + O1 O1 Ti1 44.5123(7) 11_455 1_555 1_555 + O1 O1 Ti1 93.398(2) 11_455 1_555 3_555 + O1 O1 Ti1 150.2621(3) 11_455 1_555 3_554 + O1 O1 O1 73.5252(11) 3_555 1_555 11_455 + O1 O1 O1 111.512(2) 3_555 1_555 3_545 + O1 O1 O1 125.7472(8) 3_555 1_555 11_554 + O1 O1 O1 64.354(2) 3_555 1_555 3_554 + O1 O1 O1 62.8736(4) 3_555 1_555 2_665 + O1 O1 Ti1 117.1264(4) 3_555 1_555 1_555 + O1 O1 Ti1 45.4877(7) 3_555 1_555 3_555 + O1 O1 Ti1 96.1987(19) 3_555 1_555 3_554 + O1 O1 O1 90.9755(15) 11_555 1_555 3_555 + O1 O1 O1 111.512(2) 11_555 1_555 11_455 + O1 O1 O1 73.5252(11) 11_555 1_555 3_545 + O1 O1 O1 64.354(2) 11_555 1_555 11_554 + O1 O1 O1 125.7472(8) 11_555 1_555 3_554 + O1 O1 O1 62.8736(4) 11_555 1_555 2_665 + O1 O1 Ti1 117.1264(4) 11_555 1_555 1_555 + O1 O1 Ti1 45.4877(7) 11_555 1_555 3_555 + O1 O1 Ti1 96.1987(19) 11_555 1_555 3_554 + O1 O1 O1 106.4748(11) 3_544 1_555 11_555 + O1 O1 O1 159.0473(3) 3_544 1_555 3_555 + O1 O1 O1 89.0245(15) 3_544 1_555 11_455 + O1 O1 O1 64.354(2) 3_544 1_555 3_545 + O1 O1 O1 73.5252(11) 3_544 1_555 11_554 + O1 O1 O1 111.512(2) 3_544 1_555 3_554 + O1 O1 O1 135.4877(7) 3_544 1_555 2_665 + O1 O1 Ti1 44.5123(7) 3_544 1_555 1_555 + O1 O1 Ti1 150.2621(3) 3_544 1_555 3_555 + O1 O1 Ti1 93.398(2) 3_544 1_555 3_554 + O1 O1 O1 54.2528(8) 11_454 1_555 3_544 + O1 O1 O1 159.0473(3) 11_454 1_555 11_555 + O1 O1 O1 106.4748(11) 11_454 1_555 3_555 + O1 O1 O1 64.354(2) 11_454 1_555 11_455 + O1 O1 O1 89.0245(15) 11_454 1_555 3_545 + O1 O1 O1 111.512(2) 11_454 1_555 11_554 + O1 O1 O1 73.5252(11) 11_454 1_555 3_554 + O1 O1 O1 135.4877(7) 11_454 1_555 2_665 + O1 O1 Ti1 44.5123(7) 11_454 1_555 1_555 + O1 O1 Ti1 150.2621(3) 11_454 1_555 3_555 + O1 O1 Ti1 93.398(2) 11_454 1_555 3_554 + O1 O1 O1 122.1769(12) 1_556 1_555 11_454 + O1 O1 O1 122.1769(12) 1_556 1_555 3_544 + O1 O1 O1 57.8231(12) 1_556 1_555 11_555 + O1 O1 O1 57.8231(12) 1_556 1_555 3_555 + O1 O1 O1 57.8231(12) 1_556 1_555 11_455 + O1 O1 O1 57.8231(12) 1_556 1_555 3_545 + O1 O1 O1 122.1769(12) 1_556 1_555 11_554 + O1 O1 O1 122.1769(12) 1_556 1_555 3_554 + O1 O1 O1 90.000 1_556 1_555 2_665 + O1 O1 Ti1 90.000 1_556 1_555 1_555 + O1 O1 Ti1 40.5701(13) 1_556 1_555 3_555 + O1 O1 Ti1 139.4299(13) 1_556 1_555 3_554 + O1 O1 O1 180.000 1_554 1_555 1_556 + O1 O1 O1 57.8231(12) 1_554 1_555 11_454 + O1 O1 O1 57.8231(12) 1_554 1_555 3_544 + O1 O1 O1 122.1769(12) 1_554 1_555 11_555 + O1 O1 O1 122.1769(12) 1_554 1_555 3_555 + O1 O1 O1 122.1769(12) 1_554 1_555 11_455 + O1 O1 O1 122.1769(12) 1_554 1_555 3_545 + O1 O1 O1 57.8231(12) 1_554 1_555 11_554 + O1 O1 O1 57.8231(12) 1_554 1_555 3_554 + O1 O1 O1 90.000 1_554 1_555 2_665 + O1 O1 Ti1 90.000 1_554 1_555 1_555 + O1 O1 Ti1 139.4299(13) 1_554 1_555 3_555 + O1 O1 Ti1 40.5701(13) 1_554 1_555 3_554 +####### End powder crystal structure ####### + + +####### Begin phase and diffractogram information ####### +data_Rutile_200019_degaussa_raw_20 +_audit_dataset.id 3eb54f2e-5c48-4748-89f2-6d417efd205c +_pd_phase.id Rutile_200019 +_pd_diffractogram.id degaussa_raw_20 +_pd_phase_mass.percent 100 +loop_ +_refln.id +_refln.index_h +_refln.index_k +_refln.index_l +_refln.d_spacing +_refln.wavelength_id +_refln.F_squared_calc +_refln.F_squared_meas +002 0 0 2 1.480018 0 4.006819 4.512423 +101 1 0 1 2.488386 0 6.052220 6.069843 +103 1 0 3 0.964688 0 2.192255 2.306866 +110 1 1 0 3.249035 0 7.584493 7.565335 +111 1 1 1 2.188114 0 3.992008 4.044492 +112 1 1 2 1.346861 0 6.356004 6.397466 +113 1 1 3 0.944104 0 0.522343 0.518110 +200 2 0 0 2.297415 0 1.018560 1.054374 +202 2 0 2 1.244193 0 1.796777 1.682230 +210 2 1 0 2.054870 0 1.617702 1.602895 +211 2 1 1 1.687999 0 20.711960 20.997279 +212 2 1 2 1.200944 0 0.897923 0.879419 +220 2 2 0 1.624518 0 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