LMucko/crystallography-open-database huggingface dataset:
The crystal structure of aenigmatite sample CM
Cannillo, E.; Mazzi, F.; Fang, J. H.; Robinson, P. D.; Ohya, Y.; American Mineralogist 56 (1971) 427–446; doi:

data_9000218
_publ_section_title
;
 The crystal structure of aenigmatite
 sample CM
;
_journal_name_full               'American Mineralogist'
_journal_page_first              427
_journal_page_last               446
_journal_volume                  56
_journal_year                    1971
_chemical_formula_sum            'Fe5 Na2 O20 Si6 Ti'
_chemical_name_mineral           Aenigmatite
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                104.93
_cell_angle_beta                 96.87
_cell_angle_gamma                125.32
_cell_length_a                   10.406
_cell_length_b                   10.813
_cell_length_c                   8.926
_cell_formula_units_Z            2
_cell_volume                     744.464
_database_code_amcsd             0000224
_exptl_crystal_density_diffrn    3.844
_cod_original_formula_sum        'Fe5 Ti Na2 Si6 O20'
_cod_database_code               9000218
The crystal structure of aenigmatite sample FRO
Cannillo, E.; Mazzi, F.; Fang, J. H.; Robinson, P. D.; Ohya, Y.; American Mineralogist 56 (1971) 427–446; doi:

data_9000219
_publ_section_title
;
 The crystal structure of aenigmatite
 sample FRO
;
_journal_name_full               'American Mineralogist'
_journal_page_first              427
_journal_page_last               446
_journal_volume                  56
_journal_year                    1971
_chemical_formula_sum            'Fe5.16 Na2 O20 Si5.74 Ti1.1'
_chemical_name_mineral           Aenigmatite
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                104.93
_cell_angle_beta                 96.87
_cell_angle_gamma                125.32
_cell_formula_units_Z            2
_cell_length_a                   10.406
_cell_length_b                   10.813
_cell_length_c                   8.926
_cell_volume                     744.464
_database_code_amcsd             0000225
_exptl_crystal_density_diffrn    3.872
_cod_original_formula_sum        'Fe5.16 Ti1.1 Na2 Si5.74 O20'
_cod_database_code               9000219
Refinement of the crystal structures of epidote, allanite and hancockite
Dollase, W. A.; American Mineralogist 56 (1971) 447–464; doi:

data_9000220
_publ_section_title
;
 Refinement of the crystal structures of epidote, allanite and hancockite
;
_journal_name_full               'American Mineralogist'
_journal_page_first              447
_journal_page_last               464
_journal_volume                  56
_journal_year                    1971
_chemical_formula_sum            'Al2.17 Ca2 Fe0.81 H O13 Si3'
_chemical_name_mineral           Epidote
_space_group_IT_number           11
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 115.4
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.914
_cell_length_b                   5.640
_cell_length_c                   10.162
_cell_volume                     461.509
_database_code_amcsd             0000226
_exptl_crystal_density_diffrn    3.434
_cod_original_formula_sum        'Ca2 Si3 Al2.17 Fe.81 O13 H'
_cod_database_code               9000220
Refinement of the crystal structures of epidote, allanite and hancockite
Dollase, W. A.; American Mineralogist 56 (1971) 447–464; doi:

data_9000221
_publ_section_title
;
 Refinement of the crystal structures of epidote, allanite and hancockite
;
_journal_name_full               'American Mineralogist'
_journal_page_first              447
_journal_page_last               464
_journal_volume                  56
_journal_year                    1971
_chemical_formula_sum            'Al1.83 Ca1.26 Ce0.74 Fe1.17 H O13 Si3'
_chemical_name_mineral           Allanite-(Ce)
_space_group_IT_number           11
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 114.77
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.927
_cell_length_b                   5.761
_cell_length_c                   10.150
_cell_volume                     473.973
_database_code_amcsd             0000227
_exptl_crystal_density_diffrn    3.939
_cod_original_formula_sum        'Ca1.26 Ce.74 Si3 Al1.83 Fe1.17 O13 H'
_cod_database_code               9000221
Refinement of the crystal structures of epidote, allanite and hancockite
Dollase, W. A.; American Mineralogist 56 (1971) 447–464; doi:

data_9000222
_publ_section_title
;
 Refinement of the crystal structures of epidote, allanite and hancockite
;
_journal_name_full               'American Mineralogist'
_journal_page_first              447
_journal_page_last               464
_journal_volume                  56
_journal_year                    1971
_chemical_formula_sum
'Al2.02 Ca1.13 Fe0.98 H Mn0.12 O13 Pb0.5 Si3 Sr0.25'
_chemical_name_mineral           Hancockite
_space_group_IT_number           11
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 114.4
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.958
_cell_length_b                   5.665
_cell_length_c                   10.304
_cell_volume                     476.194
_database_code_amcsd             0000228
_exptl_crystal_density_diffrn    4.044
_cod_original_formula_sum
'Ca1.13 Pb.5 Sr.25 Mn.12 Si3 Al2.02 Fe.98 O13 H'
_cod_database_code               9000222
The relation between "light wolframite" and common wolframite sample: light wolframite
Escobar, C.; Cid-Dresdner H; Kittl, P.; Dumler, I.; American Mineralogist 56 (1971) 489–498; doi:

data_9000223
_publ_section_title
;
 The relation between "light wolframite" and common wolframite
 sample: light wolframite
;
_journal_name_full               'American Mineralogist'
_journal_page_first              489
_journal_page_last               498
_journal_volume                  56
_journal_year                    1971
_chemical_formula_sum            'Fe O4 W'
_chemical_name_mineral           Ferberite
_space_group_IT_number           13
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.08
_cell_angle_gamma                90
_cell_length_a                   4.753
_cell_length_b                   5.720
_cell_length_c                   4.968
_cell_formula_units_Z            2
_cell_volume                     135.066
_database_code_amcsd             0000230
_exptl_crystal_density_diffrn    7.467
_cod_original_formula_sum        'W Fe O4'
_cod_database_code               9000223
The relation between "light wolframite" and common wolframite sample: common wolframite
Escobar, C.; Cid-Dresdner H; Kittl, P.; Dumler, I.; American Mineralogist 56 (1971) 489–498; doi:

data_9000224
_publ_section_title
;
 The relation between "light wolframite" and common wolframite
 sample: common wolframite
;
_journal_name_full               'American Mineralogist'
_journal_page_first              489
_journal_page_last               498
_journal_volume                  56
_journal_year                    1971
_chemical_formula_sum            'Fe O4 W'
_chemical_name_mineral           Ferberite
_space_group_IT_number           13
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.17
_cell_angle_gamma                90
_cell_length_a                   4.750
_cell_length_b                   5.720
_cell_length_c                   4.970
_cell_formula_units_Z            2
_cell_volume                     135.034
_database_code_amcsd             0000231
_exptl_crystal_density_diffrn    7.469
_cod_original_formula_sum        'W Fe O4'
_cod_database_code               9000224
The crystal structure of butlerite
Fanfani, L.; Nunzi, A.; Zanazzi, P. F.; American Mineralogist 56 (1971) 751–757; doi:

data_9000225
_publ_section_title
;
 The crystal structure of butlerite
;
_journal_name_full               'American Mineralogist'
_journal_page_first              751
_journal_page_last               757
_journal_volume                  56
_journal_year                    1971
_chemical_formula_sum            'Fe H3 O7 S'
_chemical_name_mineral           Butlerite
_space_group_IT_number           11
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 108.38
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.50
_cell_length_b                   7.37
_cell_length_c                   5.84
_cell_volume                     265.493
_database_code_amcsd             0000232
_exptl_crystal_density_diffrn    2.539
_cod_depositor_comments
;

2017-09-05
Z value inserted to be consistent with given formula
                 miguel
;
_cod_original_formula_sum        'Fe S O7 H3'
_cod_database_code               9000225
Crystal structures of aragonite, strontianite, and witherite
de Villiers, J. P. R.; American Mineralogist 56 (1971) 758–767; doi:

data_9000226
_publ_section_title
;
 Crystal structures of aragonite, strontianite, and witherite
;
_journal_coden_ASTM              AMMIAY
_journal_name_full               'American Mineralogist'
_journal_page_first              758
_journal_page_last               767
_journal_volume                  56
_journal_year                    1971
_chemical_formula_sum            'C Ca O3'
_chemical_name_mineral           Aragonite
_chemical_name_systematic        'Calcium carbonate'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2n 2a'
_space_group_name_H-M_alt        'P m c n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.9614(3)
_cell_length_b                   7.9671(4)
_cell_length_c                   5.7404(4)
_cell_volume                     226.906
_exptl_crystal_density_diffrn    2.930
_cod_duplicate_entry             5000085
_cod_depositor_comments
;
 Merging entries 5000085 and 9000226. Marking entry 9000226 as a duplicate
 of entry 5000085. Marking entries 5000085 and 9000226 as being related
 to AMCSD 0000233.

 Antanas Vaitkus,
 2018-07-06
;
_cod_original_formula_sum        'Ca C O3'
_cod_database_code               9000226
Crystal structures of aragonite, strontianite, and witherite
de Villiers, J. P. R.; American Mineralogist 56 (1971) 758–767; doi:

data_9000227
_publ_section_title
;
 Crystal structures of aragonite, strontianite, and witherite
;
_journal_coden_ASTM              AMMIAY
_journal_name_full               'American Mineralogist'
_journal_page_first              758
_journal_page_last               767
_journal_volume                  56
_journal_year                    1971
_chemical_formula_sum            'C O3 Sr'
_chemical_name_mineral           Strontianite
_chemical_name_systematic        'Strontium carbonate'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2n 2a'
_space_group_name_H-M_alt        'P m c n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.090(2)
_cell_length_b                   8.358(2)
_cell_length_c                   5.997(4)
_cell_volume                     255.126
_exptl_crystal_density_diffrn    3.844
_exptl_crystal_density_meas      3.76
_refine_ls_R_factor_all          0.031
_cod_duplicate_entry             5000093
_cod_depositor_comments
;
 Merging entries 5000093 and 9000227. Marking entry 9000227 as a duplicate
 of entry 5000093. Marking entries 5000093 and 9000227 as being related
 to AMCSD 0000234.

 Antanas Vaitkus,
 2018-07-06
;
_cod_original_formula_sum        'Sr C O3'
_cod_database_code               9000227
Crystal structures of aragonite, strontianite, and witherite
de Villiers, J. P. R.; American Mineralogist 56 (1971) 758–767; doi:

data_9000228
_publ_section_title
;
 Crystal structures of aragonite, strontianite, and witherite
;
_journal_coden_ASTM              AMMIAY
_journal_name_full               'American Mineralogist'
_journal_page_first              758
_journal_page_last               767
_journal_volume                  56
_journal_year                    1971
_chemical_compound_source        'from Anglesarke, Lancashire, England'
_chemical_formula_structural     'Ba C O3'
_chemical_formula_sum            'C Ba O3'
_chemical_name_mineral           Witherite
_chemical_name_systematic        'Barium carbonate'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2n 2a'
_space_group_name_H-M_alt        'P m c n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.3126(5)
_cell_length_b                   8.8958(5)
_cell_length_c                   6.4284(5)
_cell_volume                     303.805
_exptl_crystal_density_diffrn    4.314
_refine_ls_R_factor_all          0.033
_cod_duplicate_entry             1000033
_cod_depositor_comments
;
 Merging entries 1000033 and 9000228. Marking entry 9000228 as a duplicate
 of entry 1000033. Marking entries 1000033 and 9000228 as being related
 to AMCSD 0000235.

 Antanas Vaitkus,
 2018-07-06
;
_cod_original_formula_sum        'Ba C O3'
_cod_database_code               9000228
Refinement of the crystal structure of aragonite
Dal Negro, A.; Ungaretti, L.; American Mineralogist 56 (1971) 768–772; doi:

data_9000229
_publ_section_title
;
 Refinement of the crystal structure of aragonite
;
_journal_name_full               'American Mineralogist'
_journal_page_first              768
_journal_page_last               772
_journal_volume                  56
_journal_year                    1971
_chemical_compound_source        'Vertaizon-Alvernia, France'
_chemical_formula_sum            'C Ca O3'
_chemical_name_mineral           Aragonite
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2n 2a'
_symmetry_space_group_name_H-M   'P m c n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   4.9616
_cell_length_b                   7.9705
_cell_length_c                   5.7394
_cell_formula_units_Z            4
_cell_volume                     226.973
_database_code_amcsd             0000236
_exptl_crystal_density_diffrn    2.929
_cod_original_formula_sum        'Ca C O3'
_cod_database_code               9000229
The structure of zircon: A comparison with garnet
Robinson, K.; Gibbs, G. V.; Ribbe, P. H.; American Mineralogist 56 (1971) 782–790; doi:

data_9000230
_publ_section_title
;
 The structure of zircon: A comparison with garnet
;
_journal_name_full               'American Mineralogist'
_journal_page_first              782
_journal_page_last               790
_journal_volume                  56
_journal_year                    1971
_chemical_formula_sum            'O4 Si Zr'
_chemical_name_mineral           Zircon
_space_group_IT_number           141
_symmetry_space_group_name_Hall  '-I 4bd 2'
_symmetry_space_group_name_H-M   'I 41/a m d :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   6.607
_cell_length_b                   6.607
_cell_length_c                   5.982
_cell_formula_units_Z            4
_cell_volume                     261.129
_exptl_crystal_density_diffrn    4.663
_cod_original_sg_symbol_H-M      'I 41/a m d'
_cod_original_formula_sum        'Zr Si O4'
_cod_database_code               9000230
_cod_duplicate_entry 5000119
The crystal chemistry of the silicate garnets sample Py
Novak, G. A.; Gibbs, G. V.; American Mineralogist 56 (1971) 791–825; doi:

data_9000231
_publ_section_title
;
 The crystal chemistry of the silicate garnets
 sample Py
;
_journal_name_full               'American Mineralogist'
_journal_page_first              791
_journal_page_last               825
_journal_volume                  56
_journal_year                    1971
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Al2 Mg3 O12 Si3'
_chemical_name_mineral           Pyrope
_space_group_IT_number           230
_symmetry_space_group_name_Hall  '-I 4bd 2c 3'
_symmetry_space_group_name_H-M   'I a -3 d'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   11.459
_cell_length_b                   11.459
_cell_length_c                   11.459
_cell_formula_units_Z            8
_cell_volume                     1504.666
_database_code_amcsd             0000238
_exptl_crystal_density_diffrn    3.559
_cod_original_formula_sum        'Si3 Al2 Mg3 O12'
_cod_database_code               9000231
The crystal chemistry of the silicate garnets sample Cr-Py
Novak, G. A.; Gibbs, G. V.; American Mineralogist 56 (1971) 791–825; doi:

data_9000232
_publ_section_title
;
 The crystal chemistry of the silicate garnets
 sample Cr-Py
;
_journal_name_full               'American Mineralogist'
_journal_page_first              791
_journal_page_last               825
_journal_volume                  56
_journal_year                    1971
_chemical_compound_source        'inclusioin in a Venezuelan diamond'
_chemical_formula_sum            'Al1.34 Cr0.66 Fe0.36 Mg2.64 O12 Si3'
_chemical_name_mineral           Pyrope
_space_group_IT_number           230
_symmetry_space_group_name_Hall  '-I 4bd 2c 3'
_symmetry_space_group_name_H-M   'I a -3 d'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   11.526
_cell_length_b                   11.526
_cell_length_c                   11.526
_cell_formula_units_Z            8
_cell_volume                     1531.214
_database_code_amcsd             0000239
_exptl_crystal_density_diffrn    3.739
_cod_original_formula_sum        'Si3 (Al1.34 Cr.66) (Mg2.64 Fe.36) O12'
_cod_database_code               9000232
The crystal chemistry of the silicate garnets sample Al
Novak, G. A.; Gibbs, G. V.; American Mineralogist 56 (1971) 791–825; doi:

data_9000233
_publ_section_title
;
 The crystal chemistry of the silicate garnets
 sample Al
;
_journal_name_full               'American Mineralogist'
_journal_page_first              791
_journal_page_last               825
_journal_volume                  56
_journal_year                    1971
_chemical_compound_source        'Emerald creek in Latah Co, Idaho, USA'
_chemical_formula_sum            'Al2 Ca0.12 Fe2.58 Mg0.27 O12 Si3'
_chemical_name_mineral           Almandine
_space_group_IT_number           230
_symmetry_space_group_name_Hall  '-I 4bd 2c 3'
_symmetry_space_group_name_H-M   'I a -3 d'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   11.531
_cell_length_b                   11.531
_cell_length_c                   11.531
_cell_volume                     1533.207
_database_code_amcsd             0000240
_exptl_crystal_density_diffrn    4.208
_cod_original_formula_sum        'Si3 Al2 Fe2.58 Mg.27 Ca.12 O12'
_cod_database_code               9000233
The crystal chemistry of the silicate garnets sample Sp
Novak, G. A.; Gibbs, G. V.; American Mineralogist 56 (1971) 791–825; doi:

data_9000234
_publ_section_title
;
 The crystal chemistry of the silicate garnets
 sample Sp
;
_journal_name_full               'American Mineralogist'
_journal_page_first              791
_journal_page_last               825
_journal_volume                  56
_journal_year                    1971
_chemical_compound_source        'Minas Gerais, Brazil'
_chemical_formula_sum            'Al2 Fe0.39 Mn2.61 O12 Si3'
_chemical_name_mineral           Spessartine
_space_group_IT_number           230
_symmetry_space_group_name_Hall  '-I 4bd 2c 3'
_symmetry_space_group_name_H-M   'I a -3 d'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   11.612
_cell_length_b                   11.612
_cell_length_c                   11.612
_cell_formula_units_Z            8
_cell_volume                     1565.745
_database_code_amcsd             0000241
_exptl_crystal_density_diffrn    4.203
_cod_original_formula_sum        'Si3 Al2 (Mn2.61 Fe.39) O12'
_cod_database_code               9000234
The crystal chemistry of the silicate garnets sample Mn-Gr
Novak, G. A.; Gibbs, G. V.; American Mineralogist 56 (1971) 791–825; doi:

data_9000235
_publ_section_title
;
 The crystal chemistry of the silicate garnets
 sample Mn-Gr
;
_journal_name_full               'American Mineralogist'
_journal_page_first              791
_journal_page_last               825
_journal_volume                  56
_journal_year                    1971
_chemical_compound_source        unknown
_chemical_formula_sum            'Al2 Ca1.35 Fe0.84 Mn0.81 O12 Si3'
_chemical_name_mineral           Grossular
_space_group_IT_number           230
_symmetry_space_group_name_Hall  '-I 4bd 2c 3'
_symmetry_space_group_name_H-M   'I a -3 d'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   11.690
_cell_length_b                   11.690
_cell_length_c                   11.690
_cell_formula_units_Z            8
_cell_volume                     1597.510
_database_code_amcsd             0000242
_exptl_crystal_density_diffrn    3.956
_cod_original_formula_sum        'Si3 Al2 (Ca1.35 Fe.84 Mn.81) O12'
_cod_database_code               9000235
The crystal chemistry of the silicate garnets sample Gr
Novak, G. A.; Gibbs, G. V.; American Mineralogist 56 (1971) 791–825; doi:

data_9000236
_publ_section_title
;
 The crystal chemistry of the silicate garnets
 sample Gr
;
_journal_name_full               'American Mineralogist'
_journal_page_first              791
_journal_page_last               825
_journal_volume                  56
_journal_year                    1971
_chemical_compound_source        'Asbestos, Quebec, Canada'
_chemical_formula_sum            'Al2 Ca3 O12 Si3'
_chemical_name_mineral           Grossular
_space_group_IT_number           230
_symmetry_space_group_name_Hall  '-I 4bd 2c 3'
_symmetry_space_group_name_H-M   'I a -3 d'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   11.845
_cell_length_b                   11.845
_cell_length_c                   11.845
_cell_formula_units_Z            8
_cell_volume                     1661.901
_database_code_amcsd             0000243
_exptl_crystal_density_diffrn    3.601
_cod_original_formula_sum        'Si3 Al2 Ca3 O12'
_cod_database_code               9000236