LMucko/crystallography-open-database huggingface dataset:
Roeblingite, Pb2Ca6(SO4)2(OH)2(H2O)4[Mn(Si3O9)2]: Its crystal structure and comments on the lone pair effect
Moore, P. B.; Shen, J.; American Mineralogist 69 (1984) 1173–1179; doi:

data_9000944
_publ_section_title
;
 Roeblingite, Pb2Ca6(SO4)2(OH)2(H2O)4[Mn(Si3O9)2]: Its crystal structure and
 comments on the lone pair effect
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1173
_journal_page_last               1179
_journal_volume                  69
_journal_year                    1984
_chemical_formula_sum            'Ca6 H12 Mn O32 Pb2 S2 Si6'
_chemical_name_mineral           Roeblingite
_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                 106.65
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.208
_cell_length_b                   8.287
_cell_length_c                   13.089
_cell_volume                     1372.586
_database_code_amcsd             0000963
_exptl_crystal_density_diffrn    3.548
_cod_original_cell_volume        1372.585
_cod_original_formula_sum        'Pb2 Mn Ca6 Si6 S2 O32 H12'
_cod_database_code               9000944
Crystal structure refinement of an arsenic-bearing argentian tetrahedrite
Johnson, M. L.; Burnham, C. W.; American Mineralogist 70 (1985) 165–170; doi:

data_9000945
_publ_section_title
;
 Crystal structure refinement of an arsenic-bearing argentian tetrahedrite
;
_journal_name_full               'American Mineralogist'
_journal_page_first              165
_journal_page_last               170
_journal_volume                  70
_journal_year                    1985
_chemical_formula_sum            'Ag2.118 As1.3 Cu7.68 Fe1.44 S13 Sb2.7'
_chemical_name_mineral           Tetrahedrite
_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                   10.530
_cell_length_b                   10.530
_cell_length_c                   10.530
_cell_formula_units_Z            2
_cell_volume                     1167.576
_database_code_amcsd             0000964
_exptl_crystal_density_diffrn    4.665
_cod_original_formula_sum        'Cu7.68 Fe1.44 Ag2.118 (Sb2.7 As1.3) S13'
_cod_database_code               9000945
Crystal chemistry of the (M2)3+ phi2 sheet: Structural principles and crystal structures of ruizite, macfallite and orientite
Moore, P. B.; Shen, J.; Araki, T.; American Mineralogist 70 (1985) 171–181; doi:

data_9000946
_publ_section_title
;Crystal chemistry of the (M2)3+ phi2 sheet: Structural principles and crystal
 structures of ruizite, macfallite and orientite
;
_journal_name_full               'American Mineralogist'
_journal_page_first              171
_journal_page_last               181
_journal_volume                  70
_journal_year                    1985
_chemical_compound_source
'Lake Manganese, Copper Harbor, Keweenaw County, Michigan, USA'
_chemical_formula_sum            'Ca2 H4 Mn3 O14 Si2.5'
_chemical_name_mineral           Orientite
_space_group_IT_number           63
_symmetry_space_group_name_Hall  '-B 2 2b'
_symmetry_space_group_name_H-M   'B b m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.074
_cell_length_b                   19.130
_cell_length_c                   6.121
_cell_volume                     1062.518
_database_code_amcsd             0000965
_exptl_crystal_density_diffrn    3.396
_cod_original_formula_sum        'Mn3 Ca2 Si2.5 O14 H4'
_cod_database_code               9000946
Crystal chemistry of the (M2)3+ phi2 sheet: Structural principles and crystal structures of ruizite, macfallite and orientite
Moore, P. B.; Shen, J.; Araki, T.; American Mineralogist 70 (1985) 171–181; doi:

data_9000947
_publ_section_title
;Crystal chemistry of the (M2)3+ phi2 sheet: Structural principles and crystal
 structures of ruizite, macfallite and orientite
;
_journal_name_full               'American Mineralogist'
_journal_page_first              171
_journal_page_last               181
_journal_volume                  70
_journal_year                    1985
_chemical_compound_source
'Lake Manganese, Copper Harbor, Keweenaw County, Michigan, USA'
_chemical_formula_sum            'Al0.39 Ca2 H3 Mn2.61 O14 Si3'
_chemical_name_mineral           Macfallite
_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                 110.75
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.235
_cell_length_b                   6.086
_cell_length_c                   8.970
_cell_volume                     522.500
_exptl_crystal_density_diffrn    3.467
_cod_original_formula_sum        'Mn2.61 Al.39 Ca2 Si3 O14 H3'
_cod_database_code               9000947
_database_code_amcsd             0000966
Crystal chemistry of the (M2)3+ phi2 sheet: Structural principles and crystal structures of ruizite, macfallite and orientite
Moore, P. B.; Shen, J.; Araki, T.; American Mineralogist 70 (1985) 171–181; doi:

data_9000948
_publ_section_title
;Crystal chemistry of the (M2)3+ phi2 sheet: Structural principles and crystal
 structures of ruizite, macfallite and orientite
;
_journal_name_full               'American Mineralogist'
_journal_page_first              171
_journal_page_last               181
_journal_volume                  70
_journal_year                    1985
_chemical_compound_source
'Nchwaning mine, Kalahari manganese field, South Africa'
_chemical_formula_sum            'Ca2 H6 Mn2 O17 Si4'
_chemical_name_mineral           Ruizite
_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                 91.4
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.064
_cell_length_b                   6.171
_cell_length_c                   11.976
_cell_volume                     669.665
_database_code_amcsd             0000967
_exptl_crystal_density_diffrn    2.878
_cod_original_formula_sum        'Mn2 Ca2 Si4 O17 H6'
_cod_database_code               9000948
Crystal structure refinement of magnesian alleghanyite
Francis, C. A.; American Mineralogist 70 (1985) 182–185; doi:

data_9000949
_publ_section_title
;
 Crystal structure refinement of magnesian alleghanyite
;
_journal_name_full               'American Mineralogist'
_journal_page_first              182
_journal_page_last               185
_journal_volume                  70
_journal_year                    1985
_chemical_compound_source        'Sterling mine, Ogdensburg, New Jersey, USA'
_chemical_formula_sum            'F0.94 H1.06 Mg1.947 Mn2.869 O9.06 Si2 Zn0.184'
_chemical_name_mineral           Alleghanyite
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2xab'
_symmetry_space_group_name_H-M   'P 21/b 1 1'
_cell_angle_alpha                108.74
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.815
_cell_length_b                   10.574
_cell_length_c                   8.083
_cell_volume                     389.719
_database_code_amcsd             0000968
_exptl_crystal_density_diffrn    3.724
_cod_original_formula_sum        'Mg1.947 Mn2.869 Zn.184 Si2 O9.06 (F.94 H1.06)'
_cod_database_code               9000949
The crystal structures of helvite group minerals, (MnFeZn)8(Be6Si6O24)S2
Hassan, I.; Grundy, H. D.; American Mineralogist 70 (1985) 186–192; doi:

data_9000950
_publ_section_title
;
 The crystal structures of helvite group minerals, (MnFeZn)8(Be6Si6O24)S2
;
_journal_name_full               'American Mineralogist'
_journal_page_first              186
_journal_page_last               192
_journal_volume                  70
_journal_year                    1985
_chemical_formula_sum            'Be3 O12 S Si3 Zn4'
_chemical_name_mineral           Genthelvite
_space_group_IT_number           218
_symmetry_space_group_name_Hall  'P -4n 2 3'
_symmetry_space_group_name_H-M   'P -4 3 n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   8.109
_cell_length_b                   8.109
_cell_length_c                   8.109
_cell_formula_units_Z            2
_cell_volume                     533.214
_database_code_amcsd             0000969
_exptl_crystal_density_diffrn    3.718
_cod_original_formula_sum        'Zn4 O12 Be3 Si3 S'
_cod_database_code               9000950
The crystal structures of helvite group minerals, (MnFeZn)8(Be6Si6O24)S2
Hassan, I.; Grundy, H. D.; American Mineralogist 70 (1985) 186–192; doi:

data_9000951
_publ_section_title
;
 The crystal structures of helvite group minerals, (MnFeZn)8(Be6Si6O24)S2
;
_journal_name_full               'American Mineralogist'
_journal_page_first              186
_journal_page_last               192
_journal_volume                  70
_journal_year                    1985
_chemical_formula_sum            'Be3 O12 S Si3 Zn4'
_chemical_name_mineral           Genthelvite
_space_group_IT_number           218
_symmetry_space_group_name_Hall  'P -4n 2 3'
_symmetry_space_group_name_H-M   'P -4 3 n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   8.149
_cell_length_b                   8.149
_cell_length_c                   8.149
_cell_formula_units_Z            2
_cell_volume                     541.144
_database_code_amcsd             0000970
_exptl_crystal_density_diffrn    3.663
_cod_original_formula_sum        'Zn4 O12 Be3 Si3 S'
_cod_database_code               9000951
The crystal structures of helvite group minerals, (MnFeZn)8(Be6Si6O24)S2
Hassan, I.; Grundy, H. D.; American Mineralogist 70 (1985) 186–192; doi:

data_9000952
_publ_section_title
;
 The crystal structures of helvite group minerals, (MnFeZn)8(Be6Si6O24)S2
;
_journal_name_full               'American Mineralogist'
_journal_page_first              186
_journal_page_last               192
_journal_volume                  70
_journal_year                    1985
_chemical_formula_sum            'Be3 Fe4 O12 S Si3'
_chemical_name_mineral           Danalite
_space_group_IT_number           218
_symmetry_space_group_name_Hall  'P -4n 2 3'
_symmetry_space_group_name_H-M   'P -4 3 n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   8.218
_cell_length_b                   8.218
_cell_length_c                   8.218
_cell_formula_units_Z            2
_cell_volume                     555.007
_database_code_amcsd             0000971
_exptl_crystal_density_diffrn    3.343
_cod_original_formula_sum        'Fe4 O12 Be3 Si3 S'
_cod_database_code               9000952
The crystal structures of helvite group minerals, (MnFeZn)8(Be6Si6O24)S2
Hassan, I.; Grundy, H. D.; American Mineralogist 70 (1985) 186–192; doi:

data_9000953
_publ_section_title
;
 The crystal structures of helvite group minerals, (MnFeZn)8(Be6Si6O24)S2
;
_journal_name_full               'American Mineralogist'
_journal_page_first              186
_journal_page_last               192
_journal_volume                  70
_journal_year                    1985
_chemical_formula_sum            'Be3 Fe4 O12 S Si3'
_chemical_name_mineral           Danalite
_space_group_IT_number           218
_symmetry_space_group_name_Hall  'P -4n 2 3'
_symmetry_space_group_name_H-M   'P -4 3 n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   8.232
_cell_length_b                   8.232
_cell_length_c                   8.232
_cell_formula_units_Z            2
_cell_volume                     557.848
_database_code_amcsd             0000972
_exptl_crystal_density_diffrn    3.326
_cod_original_formula_sum        'Fe4 O12 Be3 Si3 S'
_cod_database_code               9000953
The crystal structures of helvite group minerals, (MnFeZn)8(Be6Si6O24)S2
Hassan, I.; Grundy, H. D.; American Mineralogist 70 (1985) 186–192; doi:

data_9000954
_publ_section_title
;
 The crystal structures of helvite group minerals, (MnFeZn)8(Be6Si6O24)S2
;
_journal_name_full               'American Mineralogist'
_journal_page_first              186
_journal_page_last               192
_journal_volume                  70
_journal_year                    1985
_chemical_formula_sum            'Be3 Mn4 O12 S Si3'
_chemical_name_mineral           Helvine
_space_group_IT_number           218
_symmetry_space_group_name_Hall  'P -4n 2 3'
_symmetry_space_group_name_H-M   'P -4 3 n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   8.236
_cell_length_b                   8.236
_cell_length_c                   8.236
_cell_formula_units_Z            2
_cell_volume                     558.662
_database_code_amcsd             0000973
_exptl_crystal_density_diffrn    3.300
_cod_original_formula_sum        'Mn4 O12 Be3 Si3 S'
_cod_database_code               9000954
The crystal structures of helvite group minerals, (MnFeZn)8(Be6Si6O24)S2
Hassan, I.; Grundy, H. D.; American Mineralogist 70 (1985) 186–192; doi:

data_9000955
_publ_section_title
;
 The crystal structures of helvite group minerals, (MnFeZn)8(Be6Si6O24)S2
;
_journal_name_full               'American Mineralogist'
_journal_page_first              186
_journal_page_last               192
_journal_volume                  70
_journal_year                    1985
_chemical_formula_sum            'Be3 Mn3.88 O12 S Si3'
_chemical_name_mineral           Helvine
_space_group_IT_number           218
_symmetry_space_group_name_Hall  'P -4n 2 3'
_symmetry_space_group_name_H-M   'P -4 3 n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   8.291
_cell_length_b                   8.291
_cell_length_c                   8.291
_cell_formula_units_Z            2
_cell_volume                     569.929
_database_code_amcsd             0000974
_exptl_crystal_density_diffrn    3.196
_cod_original_formula_sum        'Mn3.88 O12 Be3 Si3 S'
_cod_database_code               9000955
Fingerite Cu11O2(VO4)6: a new vanadium sublimate from Izalco Volcano, El Salvador: crystal structure
Finger, L. W.; American Mineralogist 70 (1985) 197–199; doi:

data_9000956
_publ_section_title
;
 Fingerite Cu11O2(VO4)6: a new vanadium sublimate from Izalco Volcano, El
 Salvador: crystal structure
;
_journal_name_full               'American Mineralogist'
_journal_page_first              197
_journal_page_last               199
_journal_volume                  70
_journal_year                    1985
_chemical_formula_sum            'Cu11 O26 V6'
_chemical_name_mineral           Fingerite
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                107.1
_cell_angle_beta                 91.4
_cell_angle_gamma                106.4
_cell_length_a                   8.158
_cell_length_b                   8.269
_cell_length_c                   8.044
_cell_formula_units_Z            1
_cell_volume                     494.118
_database_code_amcsd             0000975
_exptl_crystal_density_diffrn    4.774
_cod_original_formula_sum        'Cu11 V6 O26'
_cod_database_code               9000956
A high temperature transition in MgGeO3 from clinopyroxene (C2/c) type to orthopyroxene (Pbca) type
Yamanaka, T.; Hirano, M.; Takeuchi, Y.; American Mineralogist 70 (1985) 365–374; doi:

data_9000957
_publ_section_title
;
 A high temperature transition in MgGeO3 from clinopyroxene (C2/c) type to
 orthopyroxene (Pbca) type
;
_journal_name_full               'American Mineralogist'
_journal_page_first              365
_journal_page_last               374
_journal_volume                  70
_journal_year                    1985
_chemical_formula_structural     'Mg (Ge O3)'
_chemical_formula_sum            'Ge Mg O3'
_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                   19.011
_cell_length_b                   9.084
_cell_length_c                   5.415
_cell_formula_units_Z            16
_cell_volume                     935.148
_database_code_amcsd             0000976
_exptl_crystal_density_diffrn    4.117
_cod_original_formula_sum        'Mg Ge O3'
_cod_database_code               9000957
_amcsd_formula_title             MgGeO3
A high temperature transition in MgGeO3 from clinopyroxene (C2/c) type to orthopyroxene (Pbca) type
Yamanaka, T.; Hirano, M.; Takeuchi, Y.; American Mineralogist 70 (1985) 365–374; doi:

data_9000958
_publ_section_title
;
 A high temperature transition in MgGeO3 from clinopyroxene (C2/c) type to
 orthopyroxene (Pbca) type
;
_journal_name_full               'American Mineralogist'
_journal_page_first              365
_journal_page_last               374
_journal_volume                  70
_journal_year                    1985
_chemical_formula_structural     'Mg (Ge O3)'
_chemical_formula_sum            'Ge Mg O3'
_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                   18.829
_cell_length_b                   8.952
_cell_length_c                   5.347
_cell_formula_units_Z            16
_cell_volume                     901.275
_database_code_amcsd             0000977
_exptl_crystal_density_diffrn    4.272
_cod_original_formula_sum        'Mg Ge O3'
_cod_database_code               9000958
_amcsd_formula_title             MgGeO3
A high temperature transition in MgGeO3 from clinopyroxene (C2/c) type to orthopyroxene (Pbca) type T = 1023 K
Yamanaka, T.; Hirano, M.; Takeuchi, Y.; American Mineralogist 70 (1985) 365–374; doi:

data_9000959
_publ_section_title
;
 A high temperature transition in MgGeO3 from clinopyroxene (C2/c) type to
 orthopyroxene (Pbca) type
 T = 1023 K
;
_journal_name_full               'American Mineralogist'
_journal_page_first              365
_journal_page_last               374
_journal_volume                  70
_journal_year                    1985
_chemical_formula_structural     'Mg (Ge O3)'
_chemical_formula_sum            'Ge Mg O3'
_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                 101.6
_cell_angle_gamma                90
_cell_length_a                   9.706
_cell_length_b                   9.040
_cell_length_c                   5.202
_cell_formula_units_Z            8
_cell_volume                     447.113
_database_code_amcsd             0000978
_diffrn_ambient_temperature      1023
_exptl_crystal_density_diffrn    4.306
_cod_original_formula_sum        'Mg Ge O3'
_cod_database_code               9000959
_amcsd_formula_title             MgGeO3
A high temperature transition in MgGeO3 from clinopyroxene (C2/c) type to orthopyroxene (Pbca) type T = 893 K
Yamanaka, T.; Hirano, M.; Takeuchi, Y.; American Mineralogist 70 (1985) 365–374; doi:

data_9000960
_publ_section_title
;
 A high temperature transition in MgGeO3 from clinopyroxene (C2/c) type to
 orthopyroxene (Pbca) type
 T = 893 K
;
_journal_name_full               'American Mineralogist'
_journal_page_first              365
_journal_page_last               374
_journal_volume                  70
_journal_year                    1985
_chemical_formula_structural     'Mg (Ge O3)'
_chemical_formula_sum            'Ge Mg O3'
_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                 101.4
_cell_angle_gamma                90
_cell_length_a                   9.686
_cell_length_b                   9.024
_cell_length_c                   5.192
_cell_formula_units_Z            8
_cell_volume                     444.861
_database_code_amcsd             0000979
_diffrn_ambient_temperature      893
_exptl_crystal_density_diffrn    4.327
_cod_original_formula_sum        'Mg Ge O3'
_cod_database_code               9000960
_amcsd_formula_title             MgGeO3
A high temperature transition in MgGeO3 from clinopyroxene (C2/c) type to orthopyroxene (Pbca) type T = 693 K
Yamanaka, T.; Hirano, M.; Takeuchi, Y.; American Mineralogist 70 (1985) 365–374; doi:

data_9000961
_publ_section_title
;
 A high temperature transition in MgGeO3 from clinopyroxene (C2/c) type to
 orthopyroxene (Pbca) type
 T = 693 K
;
_journal_name_full               'American Mineralogist'
_journal_page_first              365
_journal_page_last               374
_journal_volume                  70
_journal_year                    1985
_chemical_formula_structural     'Mg (Ge O3)'
_chemical_formula_sum            'Ge Mg O3'
_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                 101.2
_cell_angle_gamma                90
_cell_length_a                   9.659
_cell_length_b                   8.992
_cell_length_c                   5.180
_cell_formula_units_Z            8
_cell_volume                     441.334
_database_code_amcsd             0000980
_diffrn_ambient_temperature      693
_exptl_crystal_density_diffrn    4.362
_cod_original_formula_sum        'Mg Ge O3'
_cod_database_code               9000961
_amcsd_formula_title             MgGeO3
A high temperature transition in MgGeO3 from clinopyroxene (C2/c) type to orthopyroxene (Pbca) type T = 483 K
Yamanaka, T.; Hirano, M.; Takeuchi, Y.; American Mineralogist 70 (1985) 365–374; doi:

data_9000962
_publ_section_title
;
 A high temperature transition in MgGeO3 from clinopyroxene (C2/c) type to
 orthopyroxene (Pbca) type
 T = 483 K
;
_journal_name_full               'American Mineralogist'
_journal_page_first              365
_journal_page_last               374
_journal_volume                  70
_journal_year                    1985
_chemical_formula_structural     'Mg (Ge O3)'
_chemical_formula_sum            'Ge Mg O3'
_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                 101.1
_cell_angle_gamma                90
_cell_length_a                   9.640
_cell_length_b                   8.978
_cell_length_c                   5.173
_cell_formula_units_Z            8
_cell_volume                     439.337
_database_code_amcsd             0000981
_diffrn_ambient_temperature      483
_exptl_crystal_density_diffrn    4.382
_cod_original_formula_sum        'Mg Ge O3'
_cod_database_code               9000962
_amcsd_formula_title             MgGeO3