LMucko/crystallography-open-database huggingface dataset:
Structures, Phase Transitions and Tricritical Behavior of the Hybrid Perovskite Methyl Ammonium Lead Iodide
P. S. Whitfield; N. Herron; W. E. Guise; K. Page; Y. Q. Cheng; I. Milas; M. K. Crawford; Scientific Reports 6 (2016) 35685–; doi:10.1038/srep35685

data_1548467
_publ_section_title
;
 Structures, Phase Transitions and Tricritical Behavior of the Hybrid
 Perovskite Methyl Ammonium Lead Iodide
;
_journal_name_full               'Scientific Reports'
_journal_page_first              35685
_journal_paper_doi               10.1038/srep35685
_journal_volume                  6
_journal_year                    2016
_chemical_formula_sum            'C H0.378 D5.622 I3 N Pb'
_chemical_formula_weight         625.60
_space_group_IT_number           140
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      140
_symmetry_space_group_name_Hall  '-I 4 2c'
_symmetry_space_group_name_H-M   'I 4/m c m'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   8.79948(6)
_cell_length_b                   8.79948(6)
_cell_length_c                   12.6882(1)
_cell_volume                     982.458(12)
_diffrn_ambient_temperature      190
_diffrn_radiation_probe          neutron
_exptl_crystal_density_diffrn    4.229
_pd_proc_ls_prof_wR_factor       0.0196
_refine_ls_goodness_of_fit_ref   2.52
_cod_data_source_file            Sci-Rep-2016-6-35685-2.cif
_cod_data_source_block           190K
_cod_original_cell_volume        982.46(2)
_cod_original_formula_sum        'C D5.622 H0.378 N Pb I3'
_cod_database_code               1548467
Structures, Phase Transitions and Tricritical Behavior of the Hybrid Perovskite Methyl Ammonium Lead Iodide
P. S. Whitfield; N. Herron; W. E. Guise; K. Page; Y. Q. Cheng; I. Milas; M. K. Crawford; Scientific Reports 6 (2016) 35685–; doi:10.1038/srep35685

data_1548468
_publ_section_title
;
 Structures, Phase Transitions and Tricritical Behavior of the Hybrid
 Perovskite Methyl Ammonium Lead Iodide
;
_journal_name_full               'Scientific Reports'
_journal_page_first              35685
_journal_paper_doi               10.1038/srep35685
_journal_volume                  6
_journal_year                    2016
_chemical_formula_sum            'C H0.378 D5.622 I3 N Pb'
_chemical_formula_weight         625.635
_space_group_IT_number           221
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_number      221
_symmetry_space_group_name_Hall  '-P 4 2 3'
_symmetry_space_group_name_H-M   'P m -3 m'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   6.30649(3)
_cell_length_b                   6.30649(3)
_cell_length_c                   6.30649(3)
_cell_volume                     250.821(2)
_diffrn_ambient_temperature      350
_diffrn_radiation_probe          neutron
_exptl_crystal_density_diffrn    4.142
_pd_proc_ls_prof_wR_factor       0.0284
_refine_ls_goodness_of_fit_ref   1.97
_cod_data_source_file            Sci-Rep-2016-6-35685-3.cif
_cod_data_source_block           350K
_cod_original_cell_volume        250.821(3)
_cod_original_formula_sum        'C D5.622 H0.378 N Pb I3'
_cod_database_code               1548468
Discovery of the Fe-analogue of akimotoite in the shocked Suizhou L6 chondrite
Luca Bindi; Ming Chen; Xiande Xie; Scientific Reports 7 (2017) 42674–; doi:10.1038/srep42674

data_1548469
_publ_section_title
;
 Discovery of the Fe-analogue of akimotoite in the shocked Suizhou L6
 chondrite
;
_journal_name_full               'Scientific Reports'
_journal_page_first              42674
_journal_paper_doi               10.1038/srep42674
_journal_volume                  7
_journal_year                    2017
_chemical_formula_sum            'Fe0.48 Mg0.52 O3 Si'
_chemical_formula_weight         115.528
_chemical_name_mineral           hemleyite
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      148
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                120.
_cell_formula_units_Z            6
_cell_length_a                   4.7483(5)
_cell_length_b                   4.7483(5)
_cell_length_c                   13.665(1)
_cell_volume                     266.82(4)
_diffrn_ambient_temperature      296
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    4.876
_exptl_crystal_density_diffrn    4.314
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             340
_refine_ls_number_parameters     17
_refine_ls_number_reflns         187
_refine_ls_R_factor_all          0.0892
_refine_ls_R_factor_gt           0.0593
_cod_data_source_file            Sci-Rep-2017-7-42674.cif
_cod_data_source_block           hemleyite
_cod_original_cell_volume        266.82(6)
_cod_original_sg_symbol_H-M      'R -3'
_cod_original_formula_sum        'Fe0.48 Mg0.52 Si O3'
_cod_database_code               1548469
Antiperovskite Chalco-Halides Ba3(FeS4)Cl, Ba3(FeS4)Br, and Ba3(FeSe4)Br with Spin Super-Super Exchange
Xian Zhang; Kai Liu; Jian-Qiao He; Hui Wu; Qing-Zhen Huang; Jian-Hua Lin; Zhong-Yi Lu; Fu-Qiang Huang; Scientific Reports 5 (2015) 15910–; doi:10.1038/srep15910

data_1548471
_publ_section_title
;
 Antiperovskite Chalco-Halides Ba3(FeS4)Cl, Ba3(FeS4)Br, and Ba3(FeSe4)Br
 with Spin Super-Super Exchange
;
_journal_name_full               'Scientific Reports'
_journal_page_first              15910
_journal_paper_doi               10.1038/srep15910
_journal_volume                  5
_journal_year                    2015
_chemical_formula_sum            'Ba3 Br Fe S4'
_chemical_formula_weight         675.99
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   12.3430(4)
_cell_length_b                   9.5901(3)
_cell_length_c                   8.4468(3)
_cell_volume                     999.85(6)
_diffrn_ambient_temperature      4
_diffrn_radiation_probe          neutron
_diffrn_radiation_wavelength     1.5398
_exptl_crystal_density_diffrn    4.491
_pd_proc_ls_prof_R_factor        0.0450
_pd_proc_ls_prof_wR_factor       0.0558
_refine_ls_goodness_of_fit_ref   1.742
_cod_data_source_file            Sci-Rep-2015-5-15910-1.cif
_cod_data_source_block           4K
_cod_original_cell_volume        999.85(7)
_cod_database_code               1548471
Antiperovskite Chalco-Halides Ba3(FeS4)Cl, Ba3(FeS4)Br, and Ba3(FeSe4)Br with Spin Super-Super Exchange
Xian Zhang; Kai Liu; Jian-Qiao He; Hui Wu; Qing-Zhen Huang; Jian-Hua Lin; Zhong-Yi Lu; Fu-Qiang Huang; Scientific Reports 5 (2015) 15910–; doi:10.1038/srep15910

data_1548472
_publ_section_title
;
 Antiperovskite Chalco-Halides Ba3(FeS4)Cl, Ba3(FeS4)Br, and Ba3(FeSe4)Br
 with Spin Super-Super Exchange
;
_journal_name_full               'Scientific Reports'
_journal_page_first              15910
_journal_paper_doi               10.1038/srep15910
_journal_volume                  5
_journal_year                    2015
_chemical_formula_sum            'Ba3 Br Fe S4'
_chemical_formula_weight         675.99
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   12.3636(5)
_cell_length_b                   9.5974(4)
_cell_length_c                   8.4596(3)
_cell_volume                     1003.80(7)
_diffrn_ambient_temperature      130
_diffrn_radiation_probe          neutron
_diffrn_radiation_wavelength     1.5398
_exptl_crystal_density_diffrn    4.473
_pd_proc_ls_prof_R_factor        0.0407
_pd_proc_ls_prof_wR_factor       0.0519
_refine_ls_goodness_of_fit_ref   1.591
_cod_data_source_file            Sci-Rep-2015-5-15910-2.cif
_cod_data_source_block           130K
_cod_original_cell_volume        1003.7(1)
_cod_database_code               1548472
Antiperovskite Chalco-Halides Ba3(FeS4)Cl, Ba3(FeS4)Br, and Ba3(FeSe4)Br with Spin Super-Super Exchange
Xian Zhang; Kai Liu; Jian-Qiao He; Hui Wu; Qing-Zhen Huang; Jian-Hua Lin; Zhong-Yi Lu; Fu-Qiang Huang; Scientific Reports 5 (2015) 15910–; doi:10.1038/srep15910

data_1548473
_publ_section_title
;
 Antiperovskite Chalco-Halides Ba3(FeS4)Cl, Ba3(FeS4)Br, and Ba3(FeSe4)Br
 with Spin Super-Super Exchange
;
_journal_name_full               'Scientific Reports'
_journal_page_first              15910
_journal_paper_doi               10.1038/srep15910
_journal_volume                  5
_journal_year                    2015
_chemical_formula_sum            'Ba3 Br Fe S4'
_chemical_formula_weight         675.99
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   12.4081(5)
_cell_length_b                   9.6132(4)
_cell_length_c                   8.4859(4)
_cell_volume                     1012.21(8)
_diffrn_ambient_temperature      295
_diffrn_radiation_probe          neutron
_diffrn_radiation_wavelength     1.5398
_exptl_crystal_density_diffrn    4.436
_pd_proc_ls_prof_R_factor        0.0444
_pd_proc_ls_prof_wR_factor       0.0559
_refine_ls_goodness_of_fit_ref   1.387
_cod_data_source_file            Sci-Rep-2015-5-15910-3.cif
_cod_data_source_block           295K
_cod_original_cell_volume        1012.2(1)
_cod_database_code               1548473
Total synthesis of clostrubin
Ming Yang; Jian Li; Ang Li; Nature Communications 6 (2015) 6445–; doi:10.1038/ncomms7445

data_1548496
_publ_section_title
;
 Total synthesis of clostrubin
;
_journal_name_full               'Nature Communications'
_journal_page_first              6445
_journal_paper_doi               10.1038/ncomms7445
_journal_volume                  6
_journal_year                    2015
_chemical_formula_sum            'C25 H24 N2 O5 S'
_chemical_formula_weight         464.52
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   8.4096(6)
_cell_length_b                   15.0102(12)
_cell_length_c                   18.0794(14)
_cell_volume                     2282.2(3)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.18
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_F_000             976
_refine_ls_goodness_of_fit_ref   1.03
_refine_ls_number_parameters     307
_refine_ls_number_reflns         3926
_refine_ls_R_factor_gt           0.040
_refine_ls_wR_factor_gt          0.102
_cod_data_source_file            ncomms6445.cif
_cod_data_source_block           1
_cod_database_code               1548496
Structure and thermal expansion of Lu 2 O 3 and Yb 2 O 3 up to the melting points
Pavlik, III, Alfred J.; Ushakov, Sergey V.; Navrotsky, Alexandra; Benmore, Chris J.; Weber, Richard J.K.; Journal of Nuclear Materials 495 (2017) 385–; doi:10.1016/j.jnucmat.2017.08.031

data_1548517
_publ_section_title
;
 Structure and thermal expansion of Lu 2 O 3 and Yb 2 O 3 up to the
 melting points
;
_journal_name_full               'Journal of Nuclear Materials'
_journal_page_first              385
_journal_paper_doi               10.1016/j.jnucmat.2017.08.031
_journal_volume                  495
_journal_year                    2017
_chemical_formula_structural     Lu2O3
_chemical_formula_sum            'Lu2 O3'
_chemical_name_systematic        'Lutetium(III) Oxide (2/3)'
_space_group_IT_number           206
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-I 2b 2c 3'
_symmetry_space_group_name_H-M   'I a -3'
_audit_author_name
' 'Pavlik III, Alfred J.', 'Ushakov, Sergey V.', 'Navrotsky, Alexandra', 'Benmore, Chris J.', 'Weber, Richard J.K.''
_audit_creation_date             2017/09/15
_audit_creation_method           'created in GSAS-II'
_audit_update_record
'2017-09-15T16:25  Initial software-generated CIF'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   10.4786(22)
_cell_length_b                   10.4786(22)
_cell_length_c                   10.4786(22)
_cell_measurement_temperature    1123.15(50)
_cell_volume                     1150.6(4)
_computing_structure_refinement
'GSAS-II (Toby & Von Dreele, J. Appl. Cryst. 46, 544-549, 2013)'
_pd_calc_method                  'Rietveld Refinement'
_pd_phase_name                   Lu2O3
_pd_proc_info_datetime           2017-09-15T16:25
_refine_ls_goodness_of_fit_all   7.867
_refine_ls_matrix_type           full
_refine_ls_number_parameters     28
_refine_ls_wR_factor_obs         0.10616
_cod_data_source_file            Lu2O3-Ar-850C.cif
_cod_data_source_block           Lu2O3-Ar-850C
_cod_depositor_comments
;
  Moved the _audit_creation_method data item out of the loop.

  Antanas Vaitkus,
  2019-03-01

Removed whitespace in chemical formula for proper reading, and added
 middle name initial and generational suffix to author name.
;
_cod_original_cell_volume        1150.6(7)
_cod_database_code               1548517
Structure and thermal expansion of Lu 2 O 3 and Yb 2 O 3 up to the melting points
Pavlik, III, Alfred J.; Ushakov, Sergey V.; Navrotsky, Alexandra; Benmore, Chris J.; Weber, Richard J.K.; Journal of Nuclear Materials 495 (2017) 385–; doi:10.1016/j.jnucmat.2017.08.031

data_1548518
_publ_section_title
;
 Structure and thermal expansion of Lu 2 O 3 and Yb 2 O 3 up to the
 melting points
;
_journal_name_full               'Journal of Nuclear Materials'
_journal_page_first              385
_journal_paper_doi               10.1016/j.jnucmat.2017.08.031
_journal_volume                  495
_journal_year                    2017
_chemical_formula_structural     Lu2O3
_chemical_formula_sum            'Lu2 O3'
_chemical_name_systematic        'Lutetium(III) Oxide (2/3)'
_space_group_IT_number           206
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-I 2b 2c 3'
_symmetry_space_group_name_H-M   'I a -3'
_audit_author_name
' 'Pavlik III, Alfred J.', 'Ushakov, Sergey V.', 'Navrotsky, Alexandra', 'Benmore, Chris J.', 'Weber, Richard J.K.''
_audit_creation_date             2017-09-15T16:33
_audit_creation_method           'created in GSAS-II'
_audit_update_record
'2017-09-15T16:33  Initial software-generated CIF'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   10.5278(4)
_cell_length_b                   10.5278(4)
_cell_length_c                   10.5278(4)
_cell_measurement_temperature    1723.15(50)
_cell_volume                     1166.84(8)
_computing_structure_refinement
'GSAS-II (Toby & Von Dreele, J. Appl. Cryst. 46, 544-549, 2013)'
_pd_calc_method                  'Rietveld Refinement'
_pd_phase_name                   Lu2O3
_pd_proc_info_datetime           2017-09-15T16:33
_refine_ls_goodness_of_fit_all   1.898
_refine_ls_matrix_type           full
_refine_ls_number_parameters     28
_refine_ls_wR_factor_obs         0.02628
_cod_data_source_file            Lu2O3-Ar-1450C.cif
_cod_data_source_block           Lu2O3-Ar-1450C
_cod_depositor_comments
;
  Moved the _audit_creation_method data item out of the loop.

  Antanas Vaitkus,
  2019-03-01

Removed whitespace in chemical formula for proper reading, and added
 middle name initial and generational suffix to author name.
;
_cod_original_cell_volume        1166.84(15)
_cod_database_code               1548518
Structure and thermal expansion of Lu 2 O 3 and Yb 2 O 3 up to the melting points
Pavlik, III, Alfred J.; Ushakov, Sergey V.; Navrotsky, Alexandra; Benmore, Chris J.; Weber, Richard J.K.; Journal of Nuclear Materials 495 (2017) 385–; doi:10.1016/j.jnucmat.2017.08.031

data_1548519
_publ_section_title
;
 Structure and thermal expansion of Lu 2 O 3 and Yb 2 O 3 up to the
 melting points
;
_journal_name_full               'Journal of Nuclear Materials'
_journal_page_first              385
_journal_paper_doi               10.1016/j.jnucmat.2017.08.031
_journal_volume                  495
_journal_year                    2017
_chemical_formula_structural     Lu2O3
_chemical_formula_sum            'Lu2 O3'
_chemical_name_systematic        'Lutetium(III) Oxide (2/3)'
_space_group_IT_number           206
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-I 2b 2c 3'
_symmetry_space_group_name_H-M   'I a -3'
_audit_author_name
' 'Pavlik III, Alfred J.', 'Ushakov, Sergey V.', 'Navrotsky, Alexandra', 'Benmore, Chris J.', 'Weber, Richard J.K.''
_audit_creation_date             2017-09-15T16:35
_audit_creation_method           'created in GSAS-II'
_audit_update_record
'2017-09-15T16:35  Initial software-generated CIF'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   10.5476(15)
_cell_length_b                   10.5476(15)
_cell_length_c                   10.5476(15)
_cell_measurement_temperature    2773.15(50)
_cell_volume                     1173.4(3)
_computing_structure_refinement
'GSAS-II (Toby & Von Dreele, J. Appl. Cryst. 46, 544-549, 2013)'
_pd_calc_method                  'Rietveld Refinement'
_pd_phase_name                   Lu2O3
_pd_proc_info_datetime           2017-09-15T16:35
_refine_ls_goodness_of_fit_all   0.894
_refine_ls_matrix_type           full
_refine_ls_number_parameters     28
_refine_ls_wR_factor_obs         0.02121
_cod_data_source_file            Lu2O3-Ar-2350C.cif
_cod_data_source_block           Lu2O3-Ar-2350C
_cod_depositor_comments
;
  Moved the _audit_creation_method data item out of the loop.

  Antanas Vaitkus,
  2019-03-01

Removed whitespace in chemical formula for proper reading, and added
 middle name initial and generational suffix to author name.
;
_cod_original_cell_volume        1173.4(5)
_cod_database_code               1548519
Structure and thermal expansion of Lu 2 O 3 and Yb 2 O 3 up to the melting points
Pavlik, III, Alfred J.; Ushakov, Sergey V.; Navrotsky, Alexandra; Benmore, Chris J.; Weber, Richard J.K.; Journal of Nuclear Materials 495 (2017) 385–; doi:10.1016/j.jnucmat.2017.08.031

data_1548520
_publ_section_title
;
 Structure and thermal expansion of Lu 2 O 3 and Yb 2 O 3 up to the
 melting points
;
_journal_name_full               'Journal of Nuclear Materials'
_journal_page_first              385
_journal_paper_doi               10.1016/j.jnucmat.2017.08.031
_journal_volume                  495
_journal_year                    2017
_chemical_formula_structural     Yb2O3
_chemical_formula_sum            'O3 Yb2'
_chemical_name_systematic        'Ytterbium(III) Oxide (2/3)'
_space_group_IT_number           206
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-I 2b 2c 3'
_symmetry_space_group_name_H-M   'I a -3'
_audit_author_name
' 'Pavlik III, Alfred J.', 'Ushakov, Sergey V.', 'Navrotsky, Alexandra', 'Benmore, Chris J.', 'Weber, Richard J.K.''
_audit_creation_date             2017-09-15T16:14
_audit_creation_method           'created in GSAS-II'
_audit_update_record
'2017-09-15T16:14  Initial software-generated CIF'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   10.5078(8)
_cell_length_b                   10.5078(8)
_cell_length_c                   10.5078(8)
_cell_measurement_temperature    1123.15(50)
_cell_volume                     1160.21(15)
_computing_structure_refinement
'GSAS-II (Toby & Von Dreele, J. Appl. Cryst. 46, 544-549, 2013)'
_pd_calc_method                  'Rietveld Refinement'
_pd_phase_name                   Yb2O3
_pd_proc_info_datetime           2017-09-15T16:14
_refine_ls_goodness_of_fit_all   4.771
_refine_ls_matrix_type           full
_refine_ls_number_parameters     28
_refine_ls_wR_factor_obs         0.06130
_cod_data_source_file            Yb2O3-Ar-850C.cif
_cod_data_source_block           Yb2O3-Ar-850C
_cod_depositor_comments
;
  Moved the _audit_creation_method data item out of the loop.

  Antanas Vaitkus,
  2019-03-01

Removed whitespace in chemical formula for proper reading, and added
 middle name initial and generational suffix to author name.
;
_cod_original_cell_volume        1160.20(26)
_cod_original_formula_sum        'Yb2 O3'
_cod_database_code               1548520
Structure and thermal expansion of Lu 2 O 3 and Yb 2 O 3 up to the melting points
Pavlik, III, Alfred J.; Ushakov, Sergey V.; Navrotsky, Alexandra; Benmore, Chris J.; Weber, Richard J.K.; Journal of Nuclear Materials 495 (2017) 385–; doi:10.1016/j.jnucmat.2017.08.031

data_1548521
_publ_section_title
;
 Structure and thermal expansion of Lu 2 O 3 and Yb 2 O 3 up to the
 melting points
;
_journal_name_full               'Journal of Nuclear Materials'
_journal_page_first              385
_journal_paper_doi               10.1016/j.jnucmat.2017.08.031
_journal_volume                  495
_journal_year                    2017
_chemical_formula_structural     Yb2O3
_chemical_formula_sum            'O3 Yb2'
_chemical_name_systematic        'Ytterbium(III) Oxide (2/3)'
_space_group_IT_number           206
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-I 2b 2c 3'
_symmetry_space_group_name_H-M   'I a -3'
_audit_author_name
' 'Pavlik III, Alfred J.', 'Ushakov, Sergey V.', 'Navrotsky, Alexandra', 'Benmore, Chris J.', 'Weber, Richard J.K.''
_audit_creation_date             2017-09-15T16:12
_audit_creation_method           'created in GSAS-II'
_audit_update_record
'2017-09-15T16:12  Initial software-generated CIF'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   10.5629(4)
_cell_length_b                   10.5629(4)
_cell_length_c                   10.5629(4)
_cell_measurement_temperature    1873.15(50)
_cell_volume                     1178.55(8)
_computing_structure_refinement
'GSAS-II (Toby & Von Dreele, J. Appl. Cryst. 46, 544-549, 2013)'
_pd_calc_method                  'Rietveld Refinement'
_pd_phase_name                   Yb2O3
_pd_proc_info_datetime           2017-09-15T16:12
_refine_ls_goodness_of_fit_all   1.746
_refine_ls_matrix_type           full
_refine_ls_number_parameters     28
_refine_ls_wR_factor_obs         0.02228
_cod_data_source_file            Yb2O3-Ar-1450C.cif
_cod_data_source_block           Yb2O3-Ar-1450C
_cod_depositor_comments
;
  Moved the _audit_creation_method data item out of the loop.

  Antanas Vaitkus,
  2019-03-01

Removed whitespace character in chemical formula for proper reading.
 Updated author name to include middle name initial and generational
 suffix.
;
_cod_original_cell_volume        1178.56(13)
_cod_original_formula_sum        'Yb2 O3'
_cod_database_code               1548521