LMucko/crystallography-open-database huggingface dataset:
Crystal chemistry of the alluaudite structure type: Contribution to the paragenesis of pegmatite phosphate giant crystals
Moore, P. B.; American Mineralogist 56 (1971) 1955–1975; doi:

data_9000257
_publ_section_title
;
 Crystal chemistry of the alluaudite structure type: Contribution to the
 paragenesis of pegmatite phosphate giant crystals
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1955
_journal_page_last               1975
_journal_volume                  56
_journal_year                    1971
_chemical_formula_sum
'Ca0.125 Fe1.976 Li0.025 Mg0.049 Mn1.125 Na0.625 O12 P3'
_chemical_name_mineral           Alluaudite
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 114.4
_cell_angle_gamma                90
_cell_length_a                   12.004
_cell_length_b                   12.533
_cell_length_c                   6.404
_cell_formula_units_Z            4
_cell_volume                     877.405
_database_code_amcsd             0000266
_exptl_crystal_density_diffrn    3.617
_cod_original_formula_sum
'Na.625 Mn1.125 Ca.125 Mg.049 Li.025 Fe1.976 P3 O12'
_cod_database_code               9000257
The crystal structure of pararammelsbergite (NiAs2)
Fleet, M. E.; American Mineralogist 57 (1972) 1–9; doi:

data_9000258
_publ_section_title
;
 The crystal structure of pararammelsbergite (NiAs2)
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1
_journal_page_last               9
_journal_volume                  57
_journal_year                    1972
_chemical_formula_sum            'As2 Ni'
_chemical_name_mineral           Pararammelsbergite
_space_group_IT_number           61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   5.753
_cell_length_b                   5.799
_cell_length_c                   11.407
_cell_formula_units_Z            8
_cell_volume                     380.556
_database_code_amcsd             0000267
_exptl_crystal_density_diffrn    7.279
_cod_original_formula_sum        'Ni As2'
_cod_database_code               9000258
Sarcopside: Its atomic arrangement
Moore, P. B.; American Mineralogist 57 (1972) 24–35; doi:

data_9000259
_publ_section_title
;
 Sarcopside: Its atomic arrangement
;
_journal_name_full               'American Mineralogist'
_journal_page_first              24
_journal_page_last               35
_journal_volume                  57
_journal_year                    1972
_chemical_compound_source
'Bull Moose pegmatite, near Custer, South Dakota, USA'
_chemical_formula_sum            'Fe2.34 Mg0.03 Mn0.63 O8 P2'
_chemical_name_mineral           Sarcopside
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.00
_cell_angle_gamma                90
_cell_length_a                   10.437
_cell_length_b                   4.768
_cell_length_c                   6.026
_cell_formula_units_Z            2
_cell_volume                     299.876
_database_code_amcsd             0000268
_exptl_crystal_density_diffrn    3.942
_cod_original_formula_sum        '(Fe2.34 Mn.63 Mg.03) P2 O8'
_cod_database_code               9000259
The crystal structure of heterosite
Eventoff, W.; Martin, R.; Peacor, D. R.; American Mineralogist 57 (1972) 45–51; doi:

data_9000260
_publ_section_title
;
 The crystal structure of heterosite
;
_journal_name_full               'American Mineralogist'
_journal_page_first              45
_journal_page_last               51
_journal_volume                  57
_journal_year                    1972
_chemical_compound_source
'Fletcher Quarry, North Groton, New Hampshire, USA'
_chemical_formula_sum            'Fe0.65 Mn0.35 O4 P'
_chemical_name_mineral           Heterosite
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2bc 2a'
_symmetry_space_group_name_H-M   'P m n b'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   5.83
_cell_length_b                   9.79
_cell_length_c                   4.769
_cell_formula_units_Z            4
_cell_volume                     272.194
_database_code_amcsd             0000269
_exptl_crystal_density_diffrn    3.673
_cod_original_formula_sum        '(Fe.65 Mn.35) P O4'
_cod_database_code               9000260
Crystal structures of the high pressure polymorphs of Mn2GeO4
Morimoto, N.; Tokonami, M.; Koto, K.; Nakajima, S.; American Mineralogist 57 (1972) 62–75; doi:

data_9000261
_publ_section_title
;
 Crystal structures of the high pressure polymorphs of Mn2GeO4
;
_journal_name_full               'American Mineralogist'
_journal_page_first              62
_journal_page_last               75
_journal_volume                  57
_journal_year                    1972
_chemical_formula_sum            'Ge Mn2 O4'
_chemical_name_common            Mn2GeO4-beta
_space_group_IT_number           74
_symmetry_space_group_name_Hall  '-I 2b 2'
_symmetry_space_group_name_H-M   'I m m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   6.025
_cell_length_b                   12.095
_cell_length_c                   8.752
_cell_formula_units_Z            8
_cell_volume                     637.779
_database_code_amcsd             0000270
_exptl_crystal_density_diffrn    5.134
_cod_original_formula_sum        'Mn2 Ge O4'
_cod_database_code               9000261
_amcsd_formula_title             Mn2GeO4-beta
Crystal structures of the high pressure polymorphs of Mn2GeO4
Morimoto, N.; Tokonami, M.; Koto, K.; Nakajima, S.; American Mineralogist 57 (1972) 62–75; doi:

data_9000262
_publ_section_title
;
 Crystal structures of the high pressure polymorphs of Mn2GeO4
;
_journal_name_full               'American Mineralogist'
_journal_page_first              62
_journal_page_last               75
_journal_volume                  57
_journal_year                    1972
_chemical_formula_sum            'Ge Mn2 O4'
_chemical_name_common            Mn2GeO4-delta
_space_group_IT_number           55
_symmetry_space_group_name_Hall  '-P 2 2ab'
_symmetry_space_group_name_H-M   'P b a m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   5.262
_cell_length_b                   9.274
_cell_length_c                   2.954
_cell_formula_units_Z            2
_cell_volume                     144.155
_database_code_amcsd             0000271
_exptl_crystal_density_diffrn    5.679
_cod_original_formula_sum        'Mn2 Ge O4'
_cod_database_code               9000262
_amcsd_formula_title             Mn2GeO4-delta
The crystal structure of talnakhite, Cu18Fe16S32 model B Note: Cu3-U33 changed to match symmetry constraints
Hall, S. R.; Gabe, E. J.; American Mineralogist 57 (1972) 368–380; doi:

data_9000263
_publ_section_title
;
 The crystal structure of talnakhite, Cu18Fe16S32
 model B
 Note: Cu3-U33 changed to match symmetry constraints
;
_journal_name_full               'American Mineralogist'
_journal_page_first              368
_journal_page_last               380
_journal_volume                  57
_journal_year                    1972
_chemical_formula_sum            'Cu10.06 Fe7.06 S16'
_chemical_name_mineral           Talnakhite
_space_group_IT_number           217
_symmetry_space_group_name_Hall  'I -4 2 3'
_symmetry_space_group_name_H-M   'I -4 3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   10.593
_cell_length_b                   10.593
_cell_length_c                   10.593
_cell_formula_units_Z            2
_cell_volume                     1188.658
_database_code_amcsd             0000272
_exptl_crystal_density_diffrn    4.321
_cod_original_formula_sum        'Fe7.06 Cu10.06 S16'
_cod_database_code               9000263
Gowerite, CaB5O8(OH).B(OH)3.3H2O: Crystal structure and comparison with related borates
Konnert, J. A.; Clark, J. R.; Christ, C. L.; American Mineralogist 57 (1972) 381–396; doi:

data_9000264
_publ_section_title
;
 Gowerite, CaB5O8(OH).B(OH)3.3H2O: Crystal structure and comparison with
 related borates
;
_journal_name_full               'American Mineralogist'
_journal_page_first              381
_journal_page_last               396
_journal_volume                  57
_journal_year                    1972
_chemical_formula_sum            'B6 Ca H10 O15'
_chemical_name_mineral           Gowerite
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 121.62
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.882
_cell_length_b                   16.360
_cell_length_c                   6.558
_cell_volume                     1176.915
_database_code_amcsd             0000273
_exptl_crystal_density_diffrn    2.004
_cod_original_formula_sum        'Ca B6 O15 H10'
_cod_database_code               9000264
Octahedral tetramer in the crystal structure of leucophosphite, K2[Fe4(OH)2(H2O)2(PO4)4].2H2O
Moore, P. B.; American Mineralogist 57 (1972) 397–410; doi:

data_9000265
_publ_section_title
;
 Octahedral tetramer in the crystal structure of leucophosphite,
 K2[Fe4(OH)2(H2O)2(PO4)4].2H2O
;
_journal_name_full               'American Mineralogist'
_journal_page_first              397
_journal_page_last               410
_journal_volume                  57
_journal_year                    1972
_chemical_formula_sum            'Fe2 H5 K O11 P2'
_chemical_name_mineral           Leucophosphite
_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                 102.24
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.782
_cell_length_b                   9.658
_cell_length_c                   9.751
_cell_volume                     900.280
_database_code_amcsd             0000274
_exptl_crystal_density_diffrn    2.905
_cod_original_formula_sum        'K Fe2 P2 O11 H5'
_cod_database_code               9000265
The disordered, "zeolite-like" structure of connellite
McLean, W. J.; Anthony, J. W.; American Mineralogist 57 (1972) 426–438; doi:

data_9000266
_publ_section_title
;
 The disordered, "zeolite-like" structure of connellite
;
_journal_name_full               'American Mineralogist'
_journal_page_first              426
_journal_page_last               438
_journal_volume                  57
_journal_year                    1972
_chemical_formula_sum            'Cl2.001 Cu9.048 H33.999 N0.034 O36.699 S0.133'
_chemical_name_mineral           Connellite
_space_group_IT_number           190
_symmetry_space_group_name_Hall  'P -6c -2c'
_symmetry_space_group_name_H-M   'P -6 2 c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   15.78
_cell_length_b                   15.78
_cell_length_c                   9.10
_cell_volume                     1962.393
_database_code_amcsd             0000275
_exptl_crystal_density_diffrn    2.153
_cod_original_formula_sum        'Cu9.048 S.133 Cl2.001 N.034 O36.699 H33.999'
_cod_database_code               9000266
Computer-simulated crystal structures of observed and hypothetical Mg2SiO4 polymorphs of low and high density
Baur, W. H.; American Mineralogist 57 (1972) 709–731; doi:

data_9000267
_publ_section_title
;
 Computer-simulated crystal structures of observed and hypothetical Mg2SiO4
 polymorphs of low and high density
;
_journal_name_full               'American Mineralogist'
_journal_page_first              709
_journal_page_last               731
_journal_volume                  57
_journal_year                    1972
_chemical_compound_source        hypothetical
_chemical_formula_structural     'Mg2 (Si O4)'
_chemical_formula_sum            'Mg2 O4 Si'
_chemical_name_mineral           Forsterite
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2c 2ab'
_symmetry_space_group_name_H-M   'P b n m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   4.79
_cell_length_b                   10.19
_cell_length_c                   5.85
_cell_formula_units_Z            4
_cell_volume                     285.539
_database_code_amcsd             0000276
_exptl_crystal_density_diffrn    3.273
_cod_depositor_comments
;
Marking structure as theoretical according to the original publication,
which states that the structure was solved using distance least-squares
method.

Andrius Merkys
2015-10-06
;
_cod_original_formula_sum        'Si Mg2 O4'
_cod_struct_determination_method theoretical
_cod_database_code               9000267
Computer-simulated crystal structures of observed and hypothetical Mg2SiO4 Polymorphs of low and high density
Baur, W. H.; American Mineralogist 57 (1972) 709–731; doi:

data_9000268
_publ_section_title
;
 Computer-simulated crystal structures of observed and hypothetical Mg2SiO4
 Polymorphs of low and high density
;
_journal_name_full               'American Mineralogist'
_journal_page_first              709
_journal_page_last               731
_journal_volume                  57
_journal_year                    1972
_chemical_compound_source        hypothetical
_chemical_formula_structural     'Mg2 (Si O4)'
_chemical_formula_sum            'Mg2 O4 Si'
_chemical_name_mineral           Wadsleyite
_space_group_IT_number           74
_symmetry_space_group_name_Hall  '-I 2c 2c'
_symmetry_space_group_name_H-M   'I b m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   8.16
_cell_length_b                   11.68
_cell_length_c                   5.71
_cell_formula_units_Z            8
_cell_volume                     544.213
_database_code_amcsd             0000277
_exptl_crystal_density_diffrn    3.434
_cod_depositor_comments
;
Marking structure as theoretical according to the original publication,
which states that the structure was solved using distance least-squares
method.

Andrius Merkys
2015-10-06
;
_cod_original_formula_sum        'Si Mg2 O4'
_cod_struct_determination_method theoretical
_cod_database_code               9000268
Computer-simulated crystal structures of observed and hypothetical Mg2SiO4 polymorphs of low and high density normal
Baur, W. H.; American Mineralogist 57 (1972) 709–731; doi:

data_9000269
_publ_section_title
;
 Computer-simulated crystal structures of observed and hypothetical Mg2SiO4
 polymorphs of low and high density
 normal
;
_journal_name_full               'American Mineralogist'
_journal_page_first              709
_journal_page_last               731
_journal_volume                  57
_journal_year                    1972
_chemical_compound_source        hypothetical
_chemical_formula_structural     'Mg2 (Si O4)'
_chemical_formula_sum            'Mg2 O4 Si'
_chemical_name_mineral           Ringwoodite
_space_group_IT_number           227
_symmetry_space_group_name_Hall  '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M   'F d -3 m :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   8.12
_cell_length_b                   8.12
_cell_length_c                   8.12
_cell_formula_units_Z            8
_cell_volume                     535.387
_database_code_amcsd             0000278
_exptl_crystal_density_diffrn    3.491
_cod_original_sg_symbol_H-M      'F d 3 m'
_cod_original_formula_sum        'Si Mg2 O4'
_cod_database_code               9000269
Computer-simulated crystal structures of observed and hypothetical Mg2SiO4 polymorphs of low and high density inverse
Baur, W. H.; American Mineralogist 57 (1972) 709–731; doi:

data_9000270
_publ_section_title
;
 Computer-simulated crystal structures of observed and hypothetical Mg2SiO4
 polymorphs of low and high density
 inverse
;
_journal_name_full               'American Mineralogist'
_journal_page_first              709
_journal_page_last               731
_journal_volume                  57
_journal_year                    1972
_chemical_compound_source        hypothetical
_chemical_formula_structural     'Mg2 (Si O4)'
_chemical_formula_sum            'Mg2 O4 Si'
_chemical_name_mineral           Ringwoodite
_space_group_IT_number           227
_symmetry_space_group_name_Hall  '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M   'F d -3 m :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   8.17
_cell_length_b                   8.17
_cell_length_c                   8.17
_cell_formula_units_Z            8
_cell_volume                     545.339
_database_code_amcsd             0000279
_exptl_crystal_density_diffrn    3.427
_cod_original_sg_symbol_H-M      'F d 3 m'
_cod_original_formula_sum        'Si Mg2 O4'
_cod_database_code               9000270
Computer-simulated crystal structures of observed and hypothetical Mg2SiO4 polymorphs of low and high density Model I
Baur, W. H.; American Mineralogist 57 (1972) 709–731; doi:

data_9000271
_publ_section_title
;
 Computer-simulated crystal structures of observed and hypothetical Mg2SiO4
 polymorphs of low and high density
 Model I
;
_journal_name_full               'American Mineralogist'
_journal_page_first              709
_journal_page_last               731
_journal_volume                  57
_journal_year                    1972
_chemical_compound_source        hypothetical
_chemical_formula_structural     'Mg2 (Si O4)'
_chemical_formula_sum            'Mg2 O4 Si'
_space_group_IT_number           10
_symmetry_space_group_name_Hall  '-P 2y'
_symmetry_space_group_name_H-M   'P 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.
_cell_angle_gamma                90
_cell_length_a                   10.11
_cell_length_b                   5.77
_cell_length_c                   4.70
_cell_formula_units_Z            4
_cell_volume                     274.173
_database_code_amcsd             0000280
_exptl_crystal_density_diffrn    3.408
_cod_original_formula_sum        'Si Mg2 O4'
_cod_database_code               9000271
_amcsd_formula_title             Mg2SiO4
Computer-simulated crystal structures of observed and hypothetical Mg2SiO4 polymorphs of low and high density Model II
Baur, W. H.; American Mineralogist 57 (1972) 709–731; doi:

data_9000272
_publ_section_title
;
 Computer-simulated crystal structures of observed and hypothetical Mg2SiO4
 polymorphs of low and high density
 Model II
;
_journal_name_full               'American Mineralogist'
_journal_page_first              709
_journal_page_last               731
_journal_volume                  57
_journal_year                    1972
_chemical_compound_source        hypothetical
_chemical_formula_structural     'Mg2 (Si O4)'
_chemical_formula_sum            'Mg2 O4 Si'
_space_group_IT_number           12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.0
_cell_angle_gamma                90
_cell_length_a                   10.05
_cell_length_b                   5.75
_cell_length_c                   4.87
_cell_formula_units_Z            4
_cell_volume                     281.425
_database_code_amcsd             0000281
_exptl_crystal_density_diffrn    3.321
_cod_original_formula_sum        'Si Mg2 O4'
_cod_database_code               9000272
_amcsd_formula_title             Mg2SiO4
Computer-simulated crystal structures of observed and hypothetical Mg2SiO4 polymorphs of low and high density Model III
Baur, W. H.; American Mineralogist 57 (1972) 709–731; doi:

data_9000273
_publ_section_title
;
 Computer-simulated crystal structures of observed and hypothetical Mg2SiO4
 polymorphs of low and high density
 Model III
;
_journal_name_full               'American Mineralogist'
_journal_page_first              709
_journal_page_last               731
_journal_volume                  57
_journal_year                    1972
_chemical_compound_source        hypothetical
_chemical_formula_structural     'Mg2 (Si O4)'
_chemical_formula_sum            'Mg2 O4 Si'
_space_group_IT_number           12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.0
_cell_angle_gamma                90
_cell_length_a                   10.03
_cell_length_b                   5.77
_cell_length_c                   4.52
_cell_formula_units_Z            4
_cell_volume                     261.586
_database_code_amcsd             0000282
_exptl_crystal_density_diffrn    3.572
_cod_original_formula_sum        'Si Mg2 O4'
_cod_database_code               9000273
_amcsd_formula_title             Mg2SiO4
Computer-simulated crystal structures of observed and hypothetical Mg2SiO4 polymorphs of low and high density Sr2PbO4 structure
Baur, W. H.; American Mineralogist 57 (1972) 709–731; doi:

data_9000274
_publ_section_title
;
 Computer-simulated crystal structures of observed and hypothetical Mg2SiO4
 polymorphs of low and high density
 Sr2PbO4 structure
;
_journal_name_full               'American Mineralogist'
_journal_page_first              709
_journal_page_last               731
_journal_volume                  57
_journal_year                    1972
_chemical_compound_source        hypothetical
_chemical_formula_structural     'Mg2 (Si O4)'
_chemical_formula_sum            'Mg2 O4 Si'
_space_group_IT_number           55
_symmetry_space_group_name_Hall  '-P 2 2ab'
_symmetry_space_group_name_H-M   'P b a m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   4.98
_cell_length_b                   8.85
_cell_length_c                   2.75
_cell_formula_units_Z            2
_cell_volume                     121.201
_database_code_amcsd             0000283
_exptl_crystal_density_diffrn    3.855
_cod_original_formula_sum        'Si Mg2 O4'
_cod_database_code               9000274
_amcsd_formula_title             Mg2SiO4
Computer-simulated crystal structures of observed and hypothetical Mg2SiO4 polymorphs of low and high density K2MgF4 structure
Baur, W. H.; American Mineralogist 57 (1972) 709–731; doi:

data_9000275
_publ_section_title
;
 Computer-simulated crystal structures of observed and hypothetical Mg2SiO4
 polymorphs of low and high density
 K2MgF4 structure
;
_journal_name_full               'American Mineralogist'
_journal_page_first              709
_journal_page_last               731
_journal_volume                  57
_journal_year                    1972
_chemical_compound_source        hypothetical
_chemical_formula_structural     'Mg2 (Si O4)'
_chemical_formula_sum            'Mg2 O4 Si'
_space_group_IT_number           139
_symmetry_space_group_name_Hall  '-I 4 2'
_symmetry_space_group_name_H-M   'I 4/m m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   3.51
_cell_length_b                   3.51
_cell_length_c                   10.45
_cell_formula_units_Z            2
_cell_volume                     128.745
_database_code_amcsd             0000284
_exptl_crystal_density_diffrn    3.629
_cod_original_formula_sum        'Si Mg2 O4'
_cod_database_code               9000275
_amcsd_formula_title             Mg2SiO4