LMucko/crystallography-open-database huggingface dataset:
Site preference of U and Th in Cl, F, and Sr apatites Locality: synthetic Note: ThClAP
Luo, Y.; Hughes, J. M.; Rakovan, J.; Pan, Y.; American Mineralogist 94 (2009) 345–351; doi:10.2138/am.2009.3026

data_9013556
_publ_section_title
;
 Site preference of U and Th in Cl, F, and Sr apatites
 Locality: synthetic
 Note: ThClAP
;
_journal_name_full               'American Mineralogist'
_journal_page_first              345
_journal_page_last               351
_journal_paper_doi               10.2138/am.2009.3026
_journal_volume                  94
_journal_year                    2009
_chemical_formula_structural     Ca5(PO4)3Cl
_chemical_formula_sum            'Ca4.891 Cl2 O12 P3 Th0.109'
_chemical_name_mineral           Apatite-(CaCl)
_space_group_IT_number           176
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   9.6330
_cell_length_b                   9.6330
_cell_length_c                   6.7834
_cell_formula_units_Z            2
_cell_volume                     545.131
_exptl_crystal_density_diffrn    3.516
_cod_original_formula_sum        '(Ca4.891 Th.109) P3 O12 Cl2'
_cod_database_code               9013556
_cod_duplicate_entry 9013551
Site preference of U and Th in Cl, F, and Sr apatites Locality: synthetic Note: ThSrFAP
Luo, Y.; Hughes, J. M.; Rakovan, J.; Pan, Y.; American Mineralogist 94 (2009) 345–351; doi:10.2138/am.2009.3026

data_9013557
_publ_section_title
;
 Site preference of U and Th in Cl, F, and Sr apatites
 Locality: synthetic
 Note: ThSrFAP
;
_journal_name_full               'American Mineralogist'
_journal_page_first              345
_journal_page_last               351
_journal_paper_doi               10.2138/am.2009.3026
_journal_volume                  94
_journal_year                    2009
_chemical_formula_structural     Sr5(PO4)3F
_chemical_formula_sum            'F O12 P3 Sr4.965 Th0.035'
_chemical_name_mineral           Stronadelphite
_space_group_IT_number           176
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   9.7038
_cell_length_b                   9.7038
_cell_length_c                   7.2723
_cell_formula_units_Z            2
_cell_volume                     593.043
_exptl_crystal_density_diffrn    4.184
_cod_duplicate_entry             9013552
_cod_original_formula_sum        '(Sr4.965 Th.035) P3 O12 F'
_cod_database_code               9013557
Site preference of U and Th in Cl, F, and Sr apatites Note: ThSrClAP
Luo, Y.; Hughes, J. M.; Rakovan, J.; Pan, Y.; American Mineralogist 94 (2009) 345–351; doi:10.2138/am.2009.3026

data_9013558
_publ_section_title
;
 Site preference of U and Th in Cl, F, and Sr apatites
 Note: ThSrClAP
;
_journal_name_full               'American Mineralogist'
_journal_page_first              345
_journal_page_last               351
_journal_paper_doi               10.2138/am.2009.3026
_journal_volume                  94
_journal_year                    2009
_chemical_compound_source        Synthetic
_chemical_formula_structural     Sr5(PO4)3Cl
_chemical_formula_sum            'Cl O12 P3 Sr4.94 Th0.06'
_chemical_name_mineral           Apatite-(SrCl)
_space_group_IT_number           176
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   9.8562
_cell_length_b                   9.8562
_cell_length_c                   7.2095
_cell_formula_units_Z            2
_cell_volume                     606.534
_database_code_amcsd             0004847
_exptl_crystal_density_diffrn    4.200
_cod_original_formula_sum        '(Sr4.94 Th.06) P3 O12 Cl'
_cod_database_code               9013558
High-pressure structural behavior of ingersonite, Ca3Mn2+Sb45+O14: An in-situ single-crystal X-ray study Note: P = 0.0001 GPa
Zanazzi, P. F.; Chelazzi, L.; Bonazzi, P.; Bindi, L.; American Mineralogist 94 (2009) 352–358; doi:10.2138/am.2009.3030

data_9013559
_publ_section_title
;
 High-pressure structural behavior of ingersonite, Ca3Mn2+Sb45+O14:
 An in-situ single-crystal X-ray study
 Note: P = 0.0001 GPa
;
_journal_name_full               'American Mineralogist'
_journal_page_first              352
_journal_page_last               358
_journal_paper_doi               10.2138/am.2009.3030
_journal_volume                  94
_journal_year                    2009
_chemical_compound_source        'Langban mine, Varmland, Sweden'
_chemical_formula_sum            'Ca2.8 Mg0.12 Mn1.12 O14 Sb3.96'
_chemical_name_mineral           Ingersonite
_space_group_IT_number           152
_symmetry_space_group_name_Hall  'P 31 2"'
_symmetry_space_group_name_H-M   'P 31 2 1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   7.279
_cell_length_b                   7.279
_cell_length_c                   17.667
_cell_formula_units_Z            3
_cell_volume                     810.657
_database_code_amcsd             0004848
_diffrn_ambient_pressure         100
_exptl_crystal_density_diffrn    5.425
_cod_original_cell_volume        810.656
_cod_original_formula_sum        'Sb3.96 Mg.12 Ca2.8 Mn1.12 O14'
_cod_database_code               9013559
High-pressure structural behavior of ingersonite, Ca3Mn2+Sb45+O14: An in-situ single-crystal X-ray study Note: P = 2.25 GPa
Zanazzi, P. F.; Chelazzi, L.; Bonazzi, P.; Bindi, L.; American Mineralogist 94 (2009) 352–358; doi:10.2138/am.2009.3030

data_9013560
_publ_section_title
;
 High-pressure structural behavior of ingersonite, Ca3Mn2+Sb45+O14:
 An in-situ single-crystal X-ray study
 Note: P = 2.25 GPa
;
_journal_name_full               'American Mineralogist'
_journal_page_first              352
_journal_page_last               358
_journal_paper_doi               10.2138/am.2009.3030
_journal_volume                  94
_journal_year                    2009
_chemical_compound_source        'Langban mine, Varmland, Sweden'
_chemical_formula_sum            'Ca2.8 Mg0.12 Mn1.12 O14 Sb3.96'
_chemical_name_mineral           Ingersonite
_space_group_IT_number           152
_symmetry_space_group_name_Hall  'P 31 2"'
_symmetry_space_group_name_H-M   'P 31 2 1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   7.243
_cell_length_b                   7.243
_cell_length_c                   17.570
_cell_formula_units_Z            3
_cell_volume                     798.251
_database_code_amcsd             0004849
_diffrn_ambient_pressure         2.25e+06
_exptl_crystal_density_diffrn    5.509
_cod_original_formula_sum        'Sb3.96 Mg.12 Ca2.8 Mn1.12 O14'
_cod_database_code               9013560
High-pressure structural behavior of ingersonite, Ca3Mn2+Sb45+O14: An in-situ single-crystal X-ray study Note: P = 4.23 GPa
Zanazzi, P. F.; Chelazzi, L.; Bonazzi, P.; Bindi, L.; American Mineralogist 94 (2009) 352–358; doi:10.2138/am.2009.3030

data_9013561
_publ_section_title
;
 High-pressure structural behavior of ingersonite, Ca3Mn2+Sb45+O14:
 An in-situ single-crystal X-ray study
 Note: P = 4.23 GPa
;
_journal_name_full               'American Mineralogist'
_journal_page_first              352
_journal_page_last               358
_journal_paper_doi               10.2138/am.2009.3030
_journal_volume                  94
_journal_year                    2009
_chemical_compound_source        'Langban mine, Varmland, Sweden'
_chemical_formula_sum            'Ca2.8 Mg0.12 Mn1.12 O14 Sb3.96'
_chemical_name_mineral           Ingersonite
_space_group_IT_number           152
_symmetry_space_group_name_Hall  'P 31 2"'
_symmetry_space_group_name_H-M   'P 31 2 1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   7.218
_cell_length_b                   7.218
_cell_length_c                   17.510
_cell_formula_units_Z            3
_cell_volume                     790.043
_database_code_amcsd             0004850
_diffrn_ambient_pressure         4.23e+06
_exptl_crystal_density_diffrn    5.566
_cod_original_formula_sum        'Sb3.96 Mg.12 Ca2.8 Mn1.12 O14'
_cod_database_code               9013561
High-pressure structural behavior of ingersonite, Ca3Mn2+Sb45+O14: An in-situ single-crystal X-ray study Note: P = 5.41 GPa
Zanazzi, P. F.; Chelazzi, L.; Bonazzi, P.; Bindi, L.; American Mineralogist 94 (2009) 352–358; doi:10.2138/am.2009.3030

data_9013562
_publ_section_title
;
 High-pressure structural behavior of ingersonite, Ca3Mn2+Sb45+O14:
 An in-situ single-crystal X-ray study
 Note: P = 5.41 GPa
;
_journal_name_full               'American Mineralogist'
_journal_page_first              352
_journal_page_last               358
_journal_paper_doi               10.2138/am.2009.3030
_journal_volume                  94
_journal_year                    2009
_chemical_compound_source        'Langban mine, Varmland, Sweden'
_chemical_formula_sum            'Ca2.8 Mg0.12 Mn1.12 O14 Sb3.96'
_chemical_name_mineral           Ingersonite
_space_group_IT_number           152
_symmetry_space_group_name_Hall  'P 31 2"'
_symmetry_space_group_name_H-M   'P 31 2 1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   7.204
_cell_length_b                   7.204
_cell_length_c                   17.450
_cell_formula_units_Z            3
_cell_volume                     784.284
_database_code_amcsd             0004851
_diffrn_ambient_pressure         5.41e+06
_exptl_crystal_density_diffrn    5.607
_cod_original_formula_sum        'Sb3.96 Mg.12 Ca2.8 Mn1.12 O14'
_cod_database_code               9013562
High-pressure structural behavior of ingersonite, Ca3Mn2+Sb45+O14: An in-situ single-crystal X-ray study Note: P = 6.38 GPa
Zanazzi, P. F.; Chelazzi, L.; Bonazzi, P.; Bindi, L.; American Mineralogist 94 (2009) 352–358; doi:10.2138/am.2009.3030

data_9013563
_publ_section_title
;
 High-pressure structural behavior of ingersonite, Ca3Mn2+Sb45+O14:
 An in-situ single-crystal X-ray study
 Note: P = 6.38 GPa
;
_journal_name_full               'American Mineralogist'
_journal_page_first              352
_journal_page_last               358
_journal_paper_doi               10.2138/am.2009.3030
_journal_volume                  94
_journal_year                    2009
_chemical_compound_source        'Langban mine, Varmland, Sweden'
_chemical_formula_sum            'Ca2.8 Mg0.12 Mn1.12 O14 Sb3.96'
_chemical_name_mineral           Ingersonite
_space_group_IT_number           152
_symmetry_space_group_name_Hall  'P 31 2"'
_symmetry_space_group_name_H-M   'P 31 2 1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   7.182
_cell_length_b                   7.182
_cell_length_c                   17.465
_cell_formula_units_Z            3
_cell_volume                     780.171
_database_code_amcsd             0004852
_diffrn_ambient_pressure         6.38e+06
_exptl_crystal_density_diffrn    5.637
_cod_original_formula_sum        'Sb3.96 Mg.12 Ca2.8 Mn1.12 O14'
_cod_database_code               9013563
High-pressure structural behavior of ingersonite, Ca3Mn2+Sb45+O14: An in-situ single-crystal X-ray study Note: P = 7.42 GPa
Zanazzi, P. F.; Chelazzi, L.; Bonazzi, P.; Bindi, L.; American Mineralogist 94 (2009) 352–358; doi:10.2138/am.2009.3030

data_9013564
_publ_section_title
;
 High-pressure structural behavior of ingersonite, Ca3Mn2+Sb45+O14:
 An in-situ single-crystal X-ray study
 Note: P = 7.42 GPa
;
_journal_name_full               'American Mineralogist'
_journal_page_first              352
_journal_page_last               358
_journal_paper_doi               10.2138/am.2009.3030
_journal_volume                  94
_journal_year                    2009
_chemical_compound_source        'Langban mine, Varmland, Sweden'
_chemical_formula_sum            'Ca2.8 Mg0.12 Mn1.12 O14 Sb3.96'
_chemical_name_mineral           Ingersonite
_space_group_IT_number           152
_symmetry_space_group_name_Hall  'P 31 2"'
_symmetry_space_group_name_H-M   'P 31 2 1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   7.170
_cell_length_b                   7.170
_cell_length_c                   17.406
_cell_formula_units_Z            3
_cell_volume                     774.940
_database_code_amcsd             0004853
_diffrn_ambient_pressure         7.42e+06
_exptl_crystal_density_diffrn    5.675
_cod_original_formula_sum        'Sb3.96 Mg.12 Ca2.8 Mn1.12 O14'
_cod_database_code               9013564
Structure and carbonate orientation of vaterite (CaCO3) Note: Coordinates corrected by Wang, Sept, 2009
Wang, J.; Becker, U.; American Mineralogist 94 (2009) 380–386; doi:10.2138/am.2009.2939

data_9013565
_publ_section_title
;
 Structure and carbonate orientation of vaterite (CaCO3)
 Note: Coordinates corrected by Wang, Sept, 2009
;
_journal_name_full               'American Mineralogist'
_journal_page_first              380
_journal_page_last               386
_journal_paper_doi               10.2138/am.2009.2939
_journal_volume                  94
_journal_year                    2009
_chemical_compound_source        theoretical
_chemical_formula_sum            'C Ca O3'
_chemical_name_mineral           Vaterite
_space_group_IT_number           179
_symmetry_space_group_name_Hall  'P 65 2 (0 0 1)'
_symmetry_space_group_name_H-M   'P 65 2 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   7.290
_cell_length_b                   7.290
_cell_length_c                   25.302
_cell_formula_units_Z            18
_cell_volume                     1164.503
_database_code_amcsd             0004854
_exptl_crystal_density_diffrn    2.569
_cod_original_formula_sum        'Ca C O3'
_cod_database_code               9013565
Molecular conformation and anion configuration variations for As4S4 and As4Se4 in an anion-substituted solid solution Locality: synthetic Note: S1Se0-2
Kyono, A.; American Mineralogist 94 (2009) 451–460; doi:10.2138/am.2009.3075

data_9013566
_publ_section_title
;Molecular conformation and anion configuration variations for As4S4 and
 As4Se4 in an anion-substituted solid solution Locality: synthetic Note:
 S1Se0-2
;
_journal_name_full               'American Mineralogist'
_journal_page_first              451
_journal_page_last               460
_journal_paper_doi               10.2138/am.2009.3075
_journal_volume                  94
_journal_year                    2009
_chemical_compound_source        Synthetic
_chemical_formula_sum            'As S'
_chemical_name_mineral           Realgar
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 106.499
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   9.3334
_cell_length_b                   13.5780
_cell_length_c                   6.6006
_cell_volume                     802.044
_database_code_amcsd             0004856
_exptl_crystal_density_diffrn    3.544
_cod_database_code               9013566
Molecular conformation and anion configuration variations for As4S4 and As4Se4 in an anion-substituted solid solution Locality: synthetic Note: S1Se0-3
Kyono, A.; American Mineralogist 94 (2009) 451–460; doi:10.2138/am.2009.3075

data_9013567
_publ_section_title
;Molecular conformation and anion configuration variations for As4S4 and
 As4Se4 in an anion-substituted solid solution Locality: synthetic Note:
 S1Se0-3
;
_journal_name_full               'American Mineralogist'
_journal_page_first              451
_journal_page_last               460
_journal_paper_doi               10.2138/am.2009.3075
_journal_volume                  94
_journal_year                    2009
_chemical_compound_source        Synthetic
_chemical_formula_sum            'As S'
_chemical_name_mineral           Realgar
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 106.531
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   9.3420
_cell_length_b                   13.5666
_cell_length_c                   6.5961
_cell_volume                     801.430
_database_code_amcsd             0004857
_exptl_crystal_density_diffrn    3.547
_cod_database_code               9013567
Molecular conformation and anion configuration variations for As4S4 and As4Se4 in an anion-substituted solid solution Locality: synthetic Note: S1Se0-4
Kyono, A.; American Mineralogist 94 (2009) 451–460; doi:10.2138/am.2009.3075

data_9013568
_publ_section_title
;Molecular conformation and anion configuration variations for As4S4 and
 As4Se4 in an anion-substituted solid solution Locality: synthetic Note:
 S1Se0-4
;
_journal_name_full               'American Mineralogist'
_journal_page_first              451
_journal_page_last               460
_journal_paper_doi               10.2138/am.2009.3075
_journal_volume                  94
_journal_year                    2009
_chemical_compound_source        Synthetic
_chemical_formula_sum            'As S'
_chemical_name_mineral           Realgar
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 106.500
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   9.3389
_cell_length_b                   13.5871
_cell_length_c                   6.5981
_cell_volume                     802.746
_database_code_amcsd             0004858
_exptl_crystal_density_diffrn    3.541
_cod_database_code               9013568
Molecular conformation and anion configuration variations for As4S4 and As4Se4 in an anion-substituted solid solution Locality: synthetic Note: S1Se0-5
Kyono, A.; American Mineralogist 94 (2009) 451–460; doi:10.2138/am.2009.3075

data_9013569
_publ_section_title
;Molecular conformation and anion configuration variations for As4S4 and
 As4Se4 in an anion-substituted solid solution Locality: synthetic Note:
 S1Se0-5
;
_journal_name_full               'American Mineralogist'
_journal_page_first              451
_journal_page_last               460
_journal_paper_doi               10.2138/am.2009.3075
_journal_volume                  94
_journal_year                    2009
_chemical_formula_sum            'As S'
_chemical_name_mineral           Realgar
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 106.4598
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   9.3453
_cell_length_b                   13.5885
_cell_length_c                   6.5973
_cell_volume                     803.449
_exptl_crystal_density_diffrn    3.538
_cod_database_code               9013569
Molecular conformation and anion configuration variations for As4S4 and As4Se4 in an anion-substituted solid solution Locality: synthetic Note: S1Se1-1
Kyono, A.; American Mineralogist 94 (2009) 451–460; doi:10.2138/am.2009.3075

data_9013570
_publ_section_title
;Molecular conformation and anion configuration variations for As4S4 and
 As4Se4 in an anion-substituted solid solution Locality: synthetic Note:
 S1Se1-1
;
_journal_name_full               'American Mineralogist'
_journal_page_first              451
_journal_page_last               460
_journal_paper_doi               10.2138/am.2009.3075
_journal_volume                  94
_journal_year                    2009
_chemical_compound_source        Synthetic
_chemical_formula_sum            'As S0.663 Se0.338'
_chemical_name_mineral           Realgar
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 106.523
_cell_angle_gamma                90
_cell_length_a                   9.4342
_cell_length_b                   13.6374
_cell_length_c                   6.6443
_cell_volume                     819.542
_database_code_amcsd             0004860
_exptl_crystal_density_diffrn    3.982
_cod_original_formula_sum        'As (S.663 Se.338)'
_cod_database_code               9013570
_cell_formula_units_Z 16
Molecular conformation and anion configuration variations for As4S4 and As4Se4 in an anion-substituted solid solution Locality: synthetic Note: S1Se1-3
Kyono, A.; American Mineralogist 94 (2009) 451–460; doi:10.2138/am.2009.3075

data_9013571
_publ_section_title
;Molecular conformation and anion configuration variations for As4S4 and
 As4Se4 in an anion-substituted solid solution Locality: synthetic Note:
 S1Se1-3
;
_journal_name_full               'American Mineralogist'
_journal_page_first              451
_journal_page_last               460
_journal_paper_doi               10.2138/am.2009.3075
_journal_volume                  94
_journal_year                    2009
_chemical_compound_source        Synthetic
_chemical_formula_sum            'As S0.495 Se0.505'
_chemical_name_mineral           Realgar
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 106.517
_cell_angle_gamma                90
_cell_length_a                   9.4654
_cell_length_b                   13.6771
_cell_length_c                   6.6635
_cell_volume                     827.055
_database_code_amcsd             0004861
_exptl_crystal_density_diffrn    4.197
_cod_original_formula_sum        'As (S.495 Se.505)'
_cod_database_code               9013571
_cell_formula_units_Z 16
Molecular conformation and anion configuration variations for As4S4 and As4Se4 in an anion-substituted solid solution Locality: synthetic Note: S1Se1-4
Kyono, A.; American Mineralogist 94 (2009) 451–460; doi:10.2138/am.2009.3075

data_9013572
_publ_section_title
;Molecular conformation and anion configuration variations for As4S4 and
 As4Se4 in an anion-substituted solid solution Locality: synthetic Note:
 S1Se1-4
;
_journal_name_full               'American Mineralogist'
_journal_page_first              451
_journal_page_last               460
_journal_paper_doi               10.2138/am.2009.3075
_journal_volume                  94
_journal_year                    2009
_chemical_formula_sum            'As S0.607 Se0.392'
_chemical_name_mineral           Realgar
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 106.4895
_cell_angle_gamma                90
_cell_length_a                   9.4602
_cell_length_b                   13.6374
_cell_length_c                   6.6556
_cell_volume                     823.341
_exptl_crystal_density_diffrn    4.046
_cod_original_formula_sum        'As (S.607 Se.392)'
_cod_database_code               9013572
_cell_formula_units_Z 16