LMucko/crystallography-open-database huggingface dataset:
Crystal structure change in grossular-Si-free katoite solid solution: Oxygen position splitting in katoite : Ca3Al2(SiO4)0.69(O4H4)2.31 unspilt oxygen model
Kyono, A.; Arora, S.; Journal of Mineralogical and Petrological Sciences 114 (2019) 189–200; doi:10.2465/jmps.190424

data_1552362
_publ_section_title
;
 Crystal structure change in grossular-Si-free katoite solid solution:
 Oxygen position splitting in katoite : Ca3Al2(SiO4)0.69(O4H4)2.31 unspilt
 oxygen model
;
_journal_name_full
'Journal of Mineralogical and Petrological Sciences'
_journal_page_first              189
_journal_page_last               200
_journal_paper_doi               10.2465/jmps.190424
_journal_volume                  114
_journal_year                    2019
_chemical_formula_sum            'Al2 Ca3 H9.24 O12 Si0.69'
_chemical_name_common            Ca3Al2(SiO4)0.69(O4H4)2.31
_chemical_name_mineral           katoite
_space_group_IT_number           230
_space_group_name_Hall           '-I 4bd 2c 3'
_space_group_name_H-M_alt        'I a -3 d'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.4145(18)
_cell_length_b                   12.4145(18)
_cell_length_c                   12.4145(18)
_cell_volume                     1913.3(5)
_diffrn_ambient_pressure         100
_diffrn_ambient_temperature      298
_cod_data_source_file            katoite-Run2_3.cif
_cod_data_source_block           katoite_grossular_ss4
_cod_original_formula_sum        'Ca3 Al2 Si0.69 O12 H9.24'
_cod_database_code               1552362
Crystal structure, large distortion of the Zn tetrahedron, and statistical displacement of water molecules in skorpionite : Cc model
Tobase, T.; Yoshiasa, A.; Jinnouchi, S.; Kitahara, G.; Hongu, H.; Tokuda, M.; Okube, M.; Sugiyama, K.; Journal of Mineralogical and Petrological Sciences 114 (2019) 178–188; doi:10.2465/jmps.180801

data_1552363
_publ_section_title
;
 Crystal structure, large distortion of the Zn tetrahedron, and
 statistical displacement of water molecules in skorpionite : Cc model
;
_journal_name_full
'Journal of Mineralogical and Petrological Sciences'
_journal_page_first              178
_journal_page_last               188
_journal_paper_doi               10.2465/jmps.180801
_journal_volume                  114
_journal_year                    2019
_chemical_formula_sum            'C H4 Ca3 O14 P2 Zn2'
_chemical_name_common            Ca3Zn2(PO4)2CO3(OH)2H2O
_chemical_name_mineral           skorpionite
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_cell_angle_alpha                90
_cell_angle_beta                 92.752(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.0570(14)
_cell_length_b                   9.3346(5)
_cell_length_c                   6.5322(4)
_cell_volume                     1160.67(13)
_diffrn_ambient_pressure         100
_diffrn_ambient_temperature      298
_cod_data_source_file            skorpionite-Cc.cif
_cod_data_source_block           skorpionite_Cc
_cod_original_sg_symbol_H-M      'C c'
_cod_original_formula_sum        'Ca3 Zn2 P2 C O14 H4'
_cod_database_code               1552363
Crystal structure, large distortion of the Zn tetrahedron, and statistical displacement of water molecules in skorpionite : C2/c model
Tobase, T.; Yoshiasa, A.; Jinnouchi, S.; Kitahara, G.; Hongu, H.; Tokuda, M.; Okube, M.; Sugiyama, K.; Journal of Mineralogical and Petrological Sciences 114 (2019) 178–188; doi:10.2465/jmps.180801

data_1552364
_publ_section_title
;
 Crystal structure, large distortion of the Zn tetrahedron, and
 statistical displacement of water molecules in skorpionite : C2/c model
;
_journal_name_full
'Journal of Mineralogical and Petrological Sciences'
_journal_page_first              178
_journal_page_last               188
_journal_paper_doi               10.2465/jmps.180801
_journal_volume                  114
_journal_year                    2019
_chemical_formula_sum            'C H4 Ca3 O14 P2 Zn2'
_chemical_name_common            Ca3Zn2(PO4)2CO3(OH)2H2O
_chemical_name_mineral           skorpionite
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 92.6773(12)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.0715(8)
_cell_length_b                   9.3321(3)
_cell_length_c                   6.5338(3)
_cell_volume                     1161.60(8)
_diffrn_ambient_pressure         100
_diffrn_ambient_temperature      298
_cod_data_source_file            skorpionite-C2c.cif
_cod_data_source_block           skorpionite_C2c
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'Ca3 Zn2 P2 C O14 H4'
_cod_database_code               1552364
Composition and bandgap control of AlxGa1-xN films synthesized by plasma-assisted pulsed laser deposition
Hua Cai; Peipei Liang; Rene Hubner; Shengqiang Zhou; Yanli Li; Jian Sun; Ning Xu; Jiada Wu; Journal of Materials Chemistry C 3 (2015) 5307–5315; doi:10.1039/C5TC00475F

data_7234258
_publ_section_title
;
 Composition and bandgap control of AlxGa1-xN films synthesized by
 plasma-assisted pulsed laser deposition
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              5307
_journal_page_last               5315
_journal_paper_doi               10.1039/C5TC00475F
_journal_volume                  3
_journal_year                    2015
_chemical_formula_structural     'Al N'
_chemical_formula_sum            'Al N'
_chemical_name_systematic        'Aluminum Nitride'
_space_group_IT_number           186
_space_group_name_Hall           'P 6c -2c'
_space_group_name_H-M_alt        'P 63 m c'
_symmetry_Int_Tables_number      186
_symmetry_space_group_name_H-M   'P 63 m c'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                120.
_cell_formula_units_Z            2
_cell_length_a                   3.081
_cell_length_b                   3.081
_cell_length_c                   5.031
_cell_volume                     41.359
_cod_data_source_file            J-Mater-Chem-C-2015-3-5307.cif
_cod_data_source_block           1
_cod_original_cell_volume        41.36
_cod_original_formula_sum        'Al1 N1'
_cod_database_code               7234258
Composition and bandgap control of AlxGa1-xN films synthesized by plasma-assisted pulsed laser deposition
Hua Cai; Peipei Liang; Rene Hubner; Shengqiang Zhou; Yanli Li; Jian Sun; Ning Xu; Jiada Wu; Journal of Materials Chemistry C 3 (2015) 5307–5315; doi:10.1039/C5TC00475F

data_7234259
_publ_section_title
;
 Composition and bandgap control of AlxGa1-xN films synthesized by
 plasma-assisted pulsed laser deposition
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              5307
_journal_page_last               5315
_journal_paper_doi               10.1039/C5TC00475F
_journal_volume                  3
_journal_year                    2015
_chemical_formula_structural     'Ga N'
_chemical_formula_sum            'Ga N'
_chemical_name_systematic        'Gallium Nitride - Thick Layer'
_space_group_IT_number           186
_space_group_name_Hall           'P 6c -2c'
_space_group_name_H-M_alt        'P 63 m c'
_symmetry_Int_Tables_number      186
_symmetry_space_group_name_H-M   'P 63 m c'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                120.
_cell_formula_units_Z            2
_cell_length_a                   3.1972(12)
_cell_length_b                   3.1972(12)
_cell_length_c                   5.207(3)
_cell_volume                     46.10(4)
_refine_ls_R_factor_all          .0088
_cod_data_source_file            J-Mater-Chem-C-2015-3-5307.cif
_cod_data_source_block           2
_cod_original_cell_volume        46.1
_cod_original_formula_sum        'Ga1 N1'
_cod_database_code               7234259
Variation in crystal structure of Ln2Ni1-xCuxO4+delta (Ln: La, Pr, Nd, Sm, Eu, and their solid solution) based on type of Ln: Relationship between crystal structure and tolerance factor
Wang, C.; Soga, H.; Yugi, T.; Sakai, M.; Okiba, T.; Hashimoto, T.; Journal of the Ceramic Society of Japan 127 (2019) 678–687; doi:10.2109/jcersj2.19028

data_1552367
_publ_section_title
;
 Variation in crystal structure of Ln2Ni1-xCuxO4+delta (Ln: La, Pr, Nd,
 Sm, Eu, and their solid solution) based on type of Ln: Relationship
 between crystal structure and tolerance factor
;
_journal_name_full               'Journal of the Ceramic Society of Japan'
_journal_page_first              678
_journal_page_last               687
_journal_paper_doi               10.2109/jcersj2.19028
_journal_volume                  127
_journal_year                    2019
_chemical_formula_sum            'Cu0.6 Ni0.4 O4 Pr2'
_chemical_name_common            'Pr2Ni0.4Cu0.6O4 T phase'
_space_group_IT_number           69
_space_group_name_Hall           '-F 2 2'
_space_group_name_H-M_alt        'F m m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.429(5)
_cell_length_b                   5.420(6)
_cell_length_c                   12.582(5)
_cell_volume                     370.2(6)
_diffrn_ambient_pressure         100
_diffrn_ambient_temperature      298
_cod_data_source_file            Pr2NiCuO4-T-phase.cif
_cod_data_source_block           Pr2NiCuO4-T-phase
_cod_original_formula_sum        'Pr2 Ni0.4 Cu0.6 O4'
_cod_database_code               1552367
Variation in crystal structure of Ln2Ni1-xCuxO4+delta (Ln: La, Pr, Nd, Sm, Eu, and their solid solution) based on type of Ln: Relationship between crystal structure and tolerance factor
Wang, C.; Soga, H.; Yugi, T.; Sakai, M.; Okiba, T.; Hashimoto, T.; Journal of the Ceramic Society of Japan 127 (2019) 678–687; doi:10.2109/jcersj2.19028

data_1552368
_publ_section_title
;
 Variation in crystal structure of Ln2Ni1-xCuxO4+delta (Ln: La, Pr, Nd,
 Sm, Eu, and their solid solution) based on type of Ln: Relationship
 between crystal structure and tolerance factor
;
_journal_name_full               'Journal of the Ceramic Society of Japan'
_journal_page_first              678
_journal_page_last               687
_journal_paper_doi               10.2109/jcersj2.19028
_journal_volume                  127
_journal_year                    2019
_chemical_formula_sum            'Cu O4 Pr2'
_chemical_name_common            'Pr2CuO4 T-prime phase'
_space_group_IT_number           139
_space_group_name_Hall           '-I 4 2'
_space_group_name_H-M_alt        'I 4/m m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   3.962(8)
_cell_length_b                   3.962(8)
_cell_length_c                   12.238(6)
_cell_volume                     192.1(6)
_diffrn_ambient_pressure         100
_diffrn_ambient_temperature      298
_cod_data_source_file            Pr2CuO4-T-prime-phase.cif
_cod_data_source_block           Pr2CuO4-T-prime-phase
_cod_original_formula_sum        'Pr2 Cu1 O4'
_cod_database_code               1552368
Acetylenedicarboxylate-based cerium(iv) metal-organic framework with fcu topology: a potential material for air cleaning from toxic halogen vapors.
Matemb Ma Ntep, Tobie J.; Reinsch, Helge; Liang, Jun; Janiak, Christoph; Dalton transactions (Cambridge, England : 2003) 48 (2019) 15849–15855; doi:10.1039/c9dt03518d

data_7701313
_publ_section_title
;
 Acetylenedicarboxylate-based cerium(iv) metal-organic framework with fcu
 topology: a potential material for air cleaning from toxic halogen
 vapors.
;
_journal_issue                   42
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15849
_journal_page_last               15855
_journal_paper_doi               10.1039/c9dt03518d
_journal_volume                  48
_journal_year                    2019
_chemical_formula_sum            'C66.24 Ce24 O144.64'
_chemical_formula_weight         6472.66
_chemical_name_mineral           Ce-HHU-1
_space_group_IT_number           225
_space_group_name_Hall           '-F 4 2 3'
_space_group_name_H-M_alt        'F m -3 m'
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_number      225
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_audit_update_record
;
2019-08-13 deposited with the CCDC.    2019-10-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   19.1733(5)
_cell_length_b                   19.1733(5)
_cell_length_c                   19.1733(5)
_cell_volume                     7048.4(3)
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'STOE Stadi P Cu Ka1'
_diffrn_radiation_wavelength     1.540598
_cod_data_source_file            c9dt03518d2.cif
_cod_data_source_block           CeADC
_cod_depositor_comments          'Adding full bibliography for 7701313.cif.'
_cod_original_cell_volume        7048.4(6)
_cod_database_code               7701313
Synthesis, Crystal Structure, and Transport Properties of Quaternary Tetrahedral Chalcogenides
Yongkwan Dong; Lukasz Wojtas; Joshua Martin; George S. Nolas; Journal of Materials Chemistry C 3 (2015) 10436–10441; doi:10.1039/C5TC01606A

data_7234479
_publ_section_title
;
 Synthesis, Crystal Structure, and Transport Properties of Quaternary
 Tetrahedral Chalcogenides
;
_journal_issue                   40
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              10436
_journal_page_last               10441
_journal_paper_doi               10.1039/C5TC01606A
_journal_volume                  3
_journal_year                    2015
_chemical_formula_moiety         'Cu2.1 Fe0.9 Sn Se4'
_chemical_formula_sum            'Cu2.1 Fe0.9 Se4 Sn'
_chemical_formula_weight         618.256
_space_group_IT_number           121
_space_group_name_Hall           'I -4 2'
_space_group_name_H-M_alt        'I -4 2 m'
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      121
_symmetry_space_group_name_H-M   'I -4 2 m'
_audit_creation_method           'manual editing'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.689800(33)
_cell_length_b                   5.689800(33)
_cell_length_c                   11.319720(97)
_cell_measurement_temperature    298
_cell_volume                     366.463(4)
_computing_structure_refinement  'TOPAS 4.2'
_diffrn_ambient_temperature      298
_diffrn_detector                 'Bruker Lynxeye PSD'
_diffrn_detector_type            Lynxeye
_diffrn_measurement_method       'reflection, flat sample, Bragg-Brentano'
_diffrn_radiation_monochromator  none
_diffrn_radiation_polarisn_ratio 1
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_source_type              'Bruker D8 Advance with DaVinci'
_exptl_absorpt_process_details
;   
 ?
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    5.60297
_exptl_crystal_description
;
microcrystalline powder
;
_pd_calc_method                  'Rietveld Refinement'
_pd_meas_2theta_range_inc        0.01
_pd_meas_2theta_range_max        100
_pd_meas_2theta_range_min        15
_pd_meas_scan_method             step
_pd_proc_ls_background_function
;   
'Chebyshev polynomial, 1/X background function '
;
_pd_proc_ls_profile_function
;
 Fundamental parameters
;
_pd_proc_ls_prof_R_factor        0.03180
_pd_proc_ls_prof_wR_expected     0.02213
_pd_proc_ls_prof_wR_factor       0.04434
_pd_spec_mount_mode              reflection
_pd_spec_shape                   flat_sheet
_refine_ls_goodness_of_fit_all   2.004
_refine_ls_number_parameters     16
_refine_ls_R_Fsqd_factor         0.02003
_cod_data_source_file            J-Mater-Chem-C-2015-3-10436.cif
_cod_data_source_block           1
_cod_original_cell_volume        366.4627(53)
_cod_original_sg_symbol_H-M      I-42m
_cod_original_formula_sum        'Cu2.1 Fe0.9 Sn Se4'
_cod_database_code               7234479
Synthesis, Crystal Structure, and Transport Properties of Quaternary Tetrahedral Chalcogenides
Yongkwan Dong; Lukasz Wojtas; Joshua Martin; George S. Nolas; Journal of Materials Chemistry C 3 (2015) 10436–10441; doi:10.1039/C5TC01606A

data_7234480
_publ_section_title
;
 Synthesis, Crystal Structure, and Transport Properties of Quaternary
 Tetrahedral Chalcogenides
;
_journal_issue                   40
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              10436
_journal_page_last               10441
_journal_paper_doi               10.1039/C5TC01606A
_journal_volume                  3
_journal_year                    2015
_chemical_formula_moiety         'Cu2.2 Fe0.8 Sn Se4'
_chemical_formula_sum            'Cu2.2 Fe0.8 Se4 Sn'
_chemical_formula_weight         619.027
_space_group_IT_number           121
_space_group_name_Hall           'I -4 2'
_space_group_name_H-M_alt        'I -4 2 m'
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      121
_symmetry_space_group_name_H-M   'I -4 2 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.692729(42)
_cell_length_b                   5.692729(42)
_cell_length_c                   11.29822(12)
_cell_measurement_temperature    298
_cell_volume                     366.143(5)
_computing_structure_refinement  'TOPAS 4.2'
_diffrn_ambient_temperature      298
_diffrn_detector                 'Bruker Lynxeye PSD'
_diffrn_detector_type            Lynxeye
_diffrn_measurement_method       'reflection, flat sample, Bragg-Brentano'
_diffrn_radiation_monochromator  none
_diffrn_radiation_polarisn_ratio 1
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_source_type              'Bruker D8 Advance with DaVinci'
_exptl_absorpt_process_details
;   
 ?
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    5.6148
_exptl_crystal_description
;
microcrystalline powder
;
_pd_calc_method                  'Rietveld Refinement'
_pd_meas_2theta_range_inc        0.01
_pd_meas_2theta_range_max        100
_pd_meas_2theta_range_min        15
_pd_meas_scan_method             step
_pd_proc_ls_background_function
;   
'Chebyshev polynomial, 1/X background function '
;
_pd_proc_ls_profile_function
;
 Fundamental parameters
;
_pd_proc_ls_prof_R_factor        0.03520
_pd_proc_ls_prof_wR_expected     0.02847
_pd_proc_ls_prof_wR_factor       0.04572
_pd_spec_mount_mode              reflection
_pd_spec_shape                   flat_sheet
_refine_ls_goodness_of_fit_all   1.606
_refine_ls_number_parameters     15
_refine_ls_R_Fsqd_factor         0.01945
_cod_data_source_file            J-Mater-Chem-C-2015-3-10436.cif
_cod_data_source_block           2
_cod_original_cell_volume        366.1431(66)
_cod_original_sg_symbol_H-M      I-42m
_cod_original_formula_sum        'Cu2.2 Fe0.8 Sn Se4'
_cod_database_code               7234480
Synthesis, Crystal Structure, and Transport Properties of Quaternary Tetrahedral Chalcogenides
Yongkwan Dong; Lukasz Wojtas; Joshua Martin; George S. Nolas; Journal of Materials Chemistry C 3 (2015) 10436–10441; doi:10.1039/C5TC01606A

data_7234481
_publ_section_title
;
 Synthesis, Crystal Structure, and Transport Properties of Quaternary
 Tetrahedral Chalcogenides
;
_journal_issue                   40
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              10436
_journal_page_last               10441
_journal_paper_doi               10.1039/C5TC01606A
_journal_volume                  3
_journal_year                    2015
_chemical_formula_moiety         'Cu2.2 Zn0.2 Fe0.6 Sn Se4'
_chemical_formula_sum            'Cu2.2 Fe0.6 Se4 Sn Zn0.2'
_chemical_formula_weight         620.935
_space_group_IT_number           121
_space_group_name_Hall           'I -4 2'
_space_group_name_H-M_alt        'I -4 2 m'
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      121
_symmetry_space_group_name_H-M   'I -4 2 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.682492(46)
_cell_length_b                   5.682492(46)
_cell_length_c                   11.32378(14)
_cell_measurement_temperature    298
_cell_volume                     365.653(6)
_computing_structure_refinement  'TOPAS 4.2'
_diffrn_ambient_temperature      298
_diffrn_detector                 'Bruker Lynxeye PSD'
_diffrn_detector_type            Lynxeye
_diffrn_measurement_method       'reflection, flat sample, Bragg-Brentano'
_diffrn_radiation_monochromator  none
_diffrn_radiation_polarisn_ratio 1
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_source_type              'Bruker D8 Advance with DaVinci'
_exptl_absorpt_process_details
;   
 ?
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    5.63970
_exptl_crystal_description
;
microcrystalline powder
;
_pd_calc_method                  'Rietveld Refinement'
_pd_meas_2theta_range_inc        0.01
_pd_meas_2theta_range_max        100
_pd_meas_2theta_range_min        15
_pd_meas_scan_method             step
_pd_proc_ls_background_function
;   
'Chebyshev polynomial, 1/X background function '
;
_pd_proc_ls_profile_function
;
 Fundamental parameters
;
_pd_proc_ls_prof_R_factor        0.03593
_pd_proc_ls_prof_wR_expected     0.03001
_pd_proc_ls_prof_wR_factor       0.04639
_pd_spec_mount_mode              reflection
_pd_spec_shape                   flat_sheet
_refine_ls_goodness_of_fit_all   1.546
_refine_ls_number_parameters     16
_refine_ls_R_Fsqd_factor         0.02620
_cod_data_source_file            J-Mater-Chem-C-2015-3-10436.cif
_cod_data_source_block           3
_cod_original_cell_volume        365.6528(74)
_cod_original_sg_symbol_H-M      I-42m
_cod_original_formula_sum        'Cu2.2 Zn0.2 Fe0.6 Sn Se4'
_cod_database_code               7234481