LMucko/crystallography-open-database huggingface dataset:
Oscillatory zoned liddicoatite from Anjanabonoina, central Madigascar. I. Crystal chemistry and structure by SREF and 11B and 27Al MAS NMR spectroscopy Sample: L2, disordered model
Lussier, A. J.; Abdu, Y.; Hawthorne, F. C.; Michaelis, V. K.; Aguiar, P. M.; Kroeker, S.; The Canadian Mineralogist 49 (2011) 63–88; doi:10.3749/canmin.49.1.63

data_9014381
_publ_section_title
;
 Oscillatory zoned liddicoatite from Anjanabonoina, central Madigascar.
 I. Crystal chemistry and structure by SREF and 11B and 27Al MAS NMR spectroscopy
 Sample: L2, disordered model
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              63
_journal_page_last               88
_journal_paper_doi               10.3749/canmin.49.1.63
_journal_volume                  49
_journal_year                    2011
_chemical_compound_source        'Anjanabonoina, central Madagascar'
_chemical_formula_sum
'Al7.194 B3 Ca0.563 F0.693 Fe0.015 H3.306 Li1.461 Mn0.33 Na0.354 O30.306 Pb0.026 Si6'
_chemical_name_mineral           Fluor-liddicoatite
_space_group_IT_number           160
_symmetry_space_group_name_Hall  'R 3 -2"'
_symmetry_space_group_name_H-M   'R 3 m :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   15.8529
_cell_length_b                   15.8529
_cell_length_c                   7.1101
_cell_formula_units_Z            3
_cell_volume                     1547.475
_database_code_amcsd             0018409
_exptl_crystal_density_diffrn    3.096
_cod_original_sg_symbol_H-M      'R 3 m'
_cod_original_formula_sum
'Ca.563 Na.354 Pb.026 Al7.194 Fe.015 Mn.33 Li1.461 Si6 B3 F.693 O30.306 H3.306'
_cod_database_code               9014381
Saltonseaite, K3NaMn2+Cl6, the Mn analogue of rinneite from the Salton Sea, California
Kampf, A. R.; Mills, S. J.; Nestola, F.; Ciriotti, M. E.; Kasatkin, A. V.; American Mineralogist 98 (2012) 231–235; doi:10.2138/am.2013.4214

data_9014382
_publ_section_title
;
 Saltonseaite, K3NaMn2+Cl6, the Mn analogue of rinneite from the Salton Sea, California
;
_journal_name_full               'American Mineralogist'
_journal_page_first              231
_journal_page_last               235
_journal_paper_doi               10.2138/am.2013.4214
_journal_volume                  98
_journal_year                    2012
_chemical_compound_source        'Salton Sea, California, USA'
_chemical_formula_sum            'Cl6 K3 Mn Na'
_chemical_name_mineral           Saltonseaite
_space_group_IT_number           167
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   12.0966
_cell_length_b                   12.0966
_cell_length_c                   13.9555
_cell_volume                     1768.490
_database_code_amcsd             0019751
_exptl_crystal_density_diffrn    2.298
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_original_formula_sum        'K3 Na Mn Cl6'
_cod_database_code               9014382
A new structural family: M10n-2 Ge3n+1 O16n with M = (Co, Mg) and (Ni,Mg) _cod_database_code 1008809
Levy, D.; Barbier, J.; Journal of Solid State Chemistry 130 (1997) 9–19; doi:10.1006/jssc.1997.7252

data_9014383
_publ_section_title
;
 A new structural family: M10n-2 Ge3n+1 O16n with M = (Co, Mg) and (Ni,Mg)
 _cod_database_code 1008809
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              9
_journal_page_last               19
_journal_paper_doi               10.1006/jssc.1997.7252
_journal_volume                  130
_journal_year                    1997
_chemical_formula_sum            'Co1.858 Ge Mg1.143 O5'
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   10.193
_cell_length_b                   5.941
_cell_length_c                   24.200
_cell_formula_units_Z            16
_cell_volume                     1465.470
_database_code_amcsd             0016680
_exptl_crystal_density_diffrn    5.255
_cod_duplicate_entry             1008809
_cod_original_formula_sum        'Ge (Co1.858 Mg1.143) O5'
_cod_database_code               9014383
_amcsd_formula_title             'Co14.86 Ge8 Mg9.14 O40'
Scottyite, the natural analog of synthetic BaCu2Si2O7, a new mineral from the Wessels mine, Kalahari Manganese Fields, South Africa
Yang, H.; Downs, R. T.; Evans, S. H.; Pinch, W. W.; American Mineralogist 98 (2013) 478–484; doi:10.2138/am.2013.4326

data_9014384
_publ_section_title
;
 Scottyite, the natural analog of synthetic BaCu2Si2O7,
 a new mineral from the Wessels mine, Kalahari Manganese Fields, South Africa
;
_journal_name_full               'American Mineralogist'
_journal_page_first              478
_journal_page_last               484
_journal_paper_doi               10.2138/am.2013.4326
_journal_volume                  98
_journal_year                    2013
_chemical_compound_source
'Wessels mine, Kalahari Manganese Fields, South Africa'
_chemical_formula_sum            'Ba Cu2 O7 Si2'
_chemical_name_mineral           Scottyite
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   6.8556
_cell_length_b                   13.1725
_cell_length_c                   6.8901
_cell_formula_units_Z            4
_cell_volume                     622.213
_database_code_amcsd             0019774
_exptl_crystal_density_diffrn    4.618
_cod_original_formula_sum        'Ba Cu2 Si2 O7'
_cod_database_code               9014384
The role of hydrogen in tellurites: crystal structure refinements of juabite, poughite and rodalquilarite
Kampf, A. R.; Mills, S. J.; Journal of Geosciences 56 (2011) 235–247; doi:

data_9014385
_publ_section_title
;
 The role of hydrogen in tellurites: crystal structure refinements of juabite,
 poughite and rodalquilarite
;
_journal_name_full               'Journal of Geosciences'
_journal_page_first              235
_journal_page_last               247
_journal_volume                  56
_journal_year                    2011
_chemical_compound_source
'Gold Chain mine, Tintic district, Juab County, Utah, USA'
_chemical_formula_sum            'As4 Ca Cu10 H10 O34 Te4'
_chemical_name_mineral           Juabite
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                102.668
_cell_angle_beta                 92.490
_cell_angle_gamma                70.434
_cell_formula_units_Z            1
_cell_length_a                   8.9925
_cell_length_b                   10.1291
_cell_length_c                   8.9971
_cell_volume                     752.989
_database_code_amcsd             0018499
_exptl_crystal_density_diffrn    4.498
_cod_original_formula_sum        'Ca Cu10 Te4 As4 O34 H10'
_cod_database_code               9014385
Kinetics of cation ordering in synthetic Mg(Al,Fe3+)2O4 spinels Note Sample F54, disordered at 1000 C for 24 h, then ordered at 550 C Annealing time = 52,620 min
Princivalle, F.; Martignago, F.; Nestola, F.; Dal Negro, A.; European Journal of Mineralogy 24 (2012) 633–643; doi:10.1127/0935-1221/2012/0024-2223

data_9014386
_publ_section_title
;
 Kinetics of cation ordering in synthetic Mg(Al,Fe3+)2O4 spinels
 Note Sample F54, disordered at 1000 C for 24 h, then ordered at 550 C
 Annealing time = 52,620 min
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              633
_journal_page_last               643
_journal_paper_doi               10.1127/0935-1221/2012/0024-2223
_journal_volume                  24
_journal_year                    2012
_chemical_formula_sum            'Al1.461 Fe0.54 Mg1.001 O4'
_chemical_name_mineral           Spinel
_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                   8.1701
_cell_length_b                   8.1701
_cell_length_c                   8.1701
_cell_formula_units_Z            8
_cell_volume                     545.359
_database_code_amcsd             0019319
_exptl_crystal_density_diffrn    3.846
_cod_original_sg_symbol_H-M      'F d 3 m'
_cod_original_formula_sum        'Al1.461 Mg1.001 Fe.54 O4'
_cod_database_code               9014386
Crystal chemistry of cyclo-hexaphosphates. IX. Structure of tetraammonium dimanganese cyclo-hexaphosphate oxalate hexahydrate
Averbuch-Pouchot, M. T.; Durif, A.; Acta Crystallographica, Section C: Crystal Structure Communications 46 (1990) 965–968; doi:10.1107/s0108270189010371

data_9014387
_publ_section_title
;
 Crystal chemistry of cyclo-hexaphosphates. IX. Structure of
 tetraammonium dimanganese cyclo-hexaphosphate oxalate hexahydrate
;
_journal_coden_ASTM              ACSCEE
_journal_issue                   6
_journal_name_full
;
 Acta Crystallographica, Section C: Crystal Structure Communications
;
_journal_page_first              965
_journal_page_last               968
_journal_paper_doi               10.1107/s0108270189010371
_journal_volume                  46
_journal_year                    1990
_chemical_formula_sum            'C2 H28 Mn2 N4 O28 P6'
_chemical_name_systematic
;
 Tetraammonium dimanganese cyclo-hexaphosphate oxalate hexahydrate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_cell_angle_alpha                99.92(5)
_cell_angle_beta                 105.88(5)
_cell_angle_gamma                100.08(5)
_cell_formula_units_Z            1
_cell_length_a                   9.747(3)
_cell_length_b                   9.751(3)
_cell_length_c                   7.689(3)
_cell_volume                     673.084
_exptl_crystal_density_diffrn    2.032
_cod_duplicate_entry             2000082
_cod_original_formula_sum        'Mn P3 O14 N2 C'
_cod_database_code               9014387
Second-order P6c2-P31c transition and structural crystallography of the cyclosilicate benitoite, BaTiSi3O9, at high pressure Note: P = 0.0001 GPa
Hejny, C.; Miletich, R.; Jasser, A.; Schouwink, P.; Crichton, W.; Kahlenberg, V.; American Mineralogist 97 (2012) 1749–1763; doi:10.2138/am.2012.4175

data_9014388
_publ_section_title
;
 Second-order P6c2-P31c transition and structural crystallography of
 the cyclosilicate benitoite, BaTiSi3O9, at high pressure
 Note: P = 0.0001 GPa
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1749
_journal_page_last               1763
_journal_paper_doi               10.2138/am.2012.4175
_journal_volume                  97
_journal_year                    2012
_chemical_compound_source        'San Benito, California, USA'
_chemical_formula_sum            'Ba O9 Si3 Ti'
_chemical_name_mineral           Benitoite
_space_group_IT_number           188
_symmetry_space_group_name_Hall  'P -6c 2'
_symmetry_space_group_name_H-M   'P -6 c 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   6.6430
_cell_length_b                   6.6430
_cell_length_c                   9.7660
_cell_volume                     373.229
_database_code_amcsd             0019506
_exptl_crystal_density_diffrn    3.679
_cod_original_formula_sum        'Ba Ti Si3 O9'
_cod_database_code               9014388
The crystal chemistry of As- and Sb-bearing dumortierite Sample: D27
Groat, L. A.; Evans, R. J.; Grew, E. S.; Pieczka, A.; The Canadian Mineralogist 50 (2012) 855–872; doi:10.3749/canmin.50.4.855

data_9014389
_publ_section_title
;
 The crystal chemistry of As- and Sb-bearing dumortierite
 Sample: D27
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              855
_journal_page_last               872
_journal_paper_doi               10.3749/canmin.50.4.855
_journal_volume                  50
_journal_year                    2012
_chemical_compound_source
'west shore of Lake Uvildy in the Ilmen Mountains, southern Urals, Russia'
_chemical_formula_sum            'Al6.668 As0.087 B O17.898 Sb0.022 Si2.89'
_chemical_name_mineral           Dumortierite
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   4.6901
_cell_length_b                   11.7874
_cell_length_c                   20.1872
_cell_formula_units_Z            4
_cell_volume                     1116.031
_database_code_amcsd             0019560
_exptl_crystal_density_diffrn    3.377
_cod_original_formula_sum        'Al6.668 Si2.89 As.087 Sb.022 B O17.898'
_cod_database_code               9014389
Minerals in cement chemistry: A single-crystal neutron diffraction and Raman spectroscopic study of thaumasite, Ca3Si(OH)6(CO3)(SO4)*12H2O Note: T = 22.5 K
Gatta, G. D.; McIntyre, G. J.; Swanson, J. G.; Jacobsen, S. D.; American Mineralogist 97 (2012) 1060–1069; doi:10.2138/am.2012.4058

data_9014390
_publ_section_title
;
 Minerals in cement chemistry: A single-crystal neutron diffraction and
 Raman spectroscopic study of thaumasite, Ca3Si(OH)6(CO3)(SO4)*12H2O
 Note: T = 22.5 K
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1060
_journal_page_last               1069
_journal_paper_doi               10.2138/am.2012.4058
_journal_volume                  97
_journal_year                    2012
_chemical_compound_source        Synthetic
_chemical_formula_sum            'C H30 Ca3 O25 S Si'
_chemical_name_mineral           Thaumasite
_space_group_IT_number           173
_symmetry_space_group_name_Hall  'P 6c'
_symmetry_space_group_name_H-M   'P 63'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   11.0360
_cell_length_b                   11.0360
_cell_length_c                   10.3845
_cell_formula_units_Z            2
_cell_volume                     1095.316
_database_code_amcsd             0019079
_exptl_crystal_density_diffrn    1.888
_cod_original_formula_sum        'Ca3 Si C S O25 H30'
_cod_database_code               9014390
Two Polymorphous Lithium Stannoferrites Li Fe Sn O4: A Ramsdellite- Type and a Hexagonal Close-Packed Structure _cod_database_code 1001220
Choisnet, J.; Hervieu, M.; Raveau, B.; Tarte, P.; Journal of Solid State Chemistry 40 (1981) 344–351; doi:10.1016/0022-4596(81)90401-1

data_9014391
_publ_section_title
;
 Two Polymorphous Lithium Stannoferrites Li Fe Sn O4: A Ramsdellite-
 Type and a Hexagonal Close-Packed Structure
 _cod_database_code 1001220
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              344
_journal_page_last               351
_journal_paper_doi               10.1016/0022-4596(81)90401-1
_journal_volume                  40
_journal_year                    1981
_chemical_formula_sum            'Fe2 Li1.998 O8 Sn1.999'
_space_group_IT_number           186
_symmetry_space_group_name_Hall  'P 6c -2c'
_symmetry_space_group_name_H-M   'P 63 m c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   6.012
_cell_length_b                   6.012
_cell_length_c                   9.776
_cell_formula_units_Z            2
_cell_volume                     306.006
_database_code_amcsd             0013459
_exptl_crystal_density_diffrn    5.327
_cod_duplicate_entry             1001220
_cod_original_formula_sum        'Sn1.999 Li1.998 Fe2 O8'
_cod_database_code               9014391
_amcsd_formula_title             'Fe Li O4 Sn'
A new crystal structure study of Ca(NO3)2*(H2O)
Ribar, B.; Divjakovic, V.; Herak, R.; Prelesnik, B.; Acta Crystallographica, Section B 29 (1973) 1546–1548; doi:10.1107/S0567740873004929

data_9014392
_publ_section_title
;
 A new crystal structure study of Ca(NO3)2*(H2O)
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              1546
_journal_page_last               1548
_journal_paper_doi               10.1107/S0567740873004929
_journal_volume                  29
_journal_year                    1973
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Ca N2 O10'
_chemical_name_mineral           Nitrocalcite
_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                 98.6
_cell_angle_gamma                90
_cell_length_a                   6.277
_cell_length_b                   9.157
_cell_length_c                   14.484
_cell_formula_units_Z            4
_cell_volume                     823.158
_database_code_amcsd             0018699
_exptl_crystal_density_diffrn    1.840
_cod_original_formula_sum        'Ca O10 N2'
_cod_database_code               9014392
Structure cristalline d'un phospho-tellurate de rubidium: Te (O H)6 Rb2 (H P O4) Rb (H2 P O4) _cod_database_code 1007138
Averbuch-Pouchot M; Durif, A.; Guitel, J.; Materials Research Bulletin 14 (1979) 1219–1223; doi:10.1016/0025-5408(79)90217-4

data_9014393
_publ_section_title
;
 Structure cristalline d'un phospho-tellurate de rubidium:
 Te (O H)6 Rb2 (H P O4) Rb (H2 P O4)
 _cod_database_code 1007138
;
_journal_name_full               'Materials Research Bulletin'
_journal_page_first              1219
_journal_page_last               1223
_journal_paper_doi               10.1016/0025-5408(79)90217-4
_journal_volume                  14
_journal_year                    1979
_chemical_formula_sum            'O14 P2 Rb3 Te'
_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                 90.32
_cell_angle_gamma                90
_cell_length_a                   12.26
_cell_length_b                   7.059
_cell_length_c                   8.225
_cell_formula_units_Z            2
_cell_volume                     711.808
_database_code_amcsd             0014275
_exptl_crystal_density_diffrn    3.126
_cod_duplicate_entry             1007138
_cod_original_formula_sum        'Te Rb3 P2 O14'
_cod_database_code               9014393
_amcsd_formula_title             'H9 O14 P2 Rb3 Te'
The crystal chemistry of As- and Sb-bearing dumortierite Sample: D31
Groat, L. A.; Evans, R. J.; Grew, E. S.; Pieczka, A.; The Canadian Mineralogist 50 (2012) 855–872; doi:10.3749/canmin.50.4.855

data_9014394
_publ_section_title
;
 The crystal chemistry of As- and Sb-bearing dumortierite
 Sample: D31
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              855
_journal_page_last               872
_journal_paper_doi               10.3749/canmin.50.4.855
_journal_volume                  50
_journal_year                    2012
_chemical_compound_source
'Tonagh Island in Amundsen Bay, Enderby Land, East Antarctica'
_chemical_formula_sum            'Al6.809 As0.099 B O17.876 Sb0.025 Si2.876'
_chemical_name_mineral           Dumortierite
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   4.6871
_cell_length_b                   11.7901
_cell_length_c                   20.1825
_cell_formula_units_Z            4
_cell_volume                     1115.313
_database_code_amcsd             0019561
_exptl_crystal_density_diffrn    3.405
_cod_original_formula_sum        'Al6.809 Si2.876 As.099 Sb.025 B O17.876'
_cod_database_code               9014394
Structure refinement of pyrite-type ruthenium disulfide, RuS2, and ruthenium diselenide, RuSe2
Lutz, H. D.; Muller, B.; Schmidt, T.; Stingl, T.; Acta Crystallographica, Section C 46 (1990) 2003–2005; doi:10.1107/S0108270190001925

data_9014395
_publ_section_title
;
 Structure refinement of pyrite-type ruthenium disulfide, RuS2,
 and ruthenium diselenide, RuSe2
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              2003
_journal_page_last               2005
_journal_paper_doi               10.1107/S0108270190001925
_journal_volume                  46
_journal_year                    1990
_chemical_formula_sum            'Ru Se2'
_space_group_IT_number           205
_symmetry_space_group_name_Hall  '-P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P a -3'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   5.9336
_cell_length_b                   5.9336
_cell_length_c                   5.9336
_cell_formula_units_Z            4
_cell_volume                     208.908
_database_code_amcsd             0010196
_exptl_crystal_density_diffrn    8.234
_cod_original_sg_symbol_H-M      'P a 3'
_cod_database_code               9014395
_amcsd_formula_title             RuSe2
Neutron and X-ray diffraction studies on tapiolite and some synthetic substances of trirutile structure Note: Crystal A Note: Curran spectrometer
von Heidenstam, O.; Arkiv for Kemi 28 (1968) 375–387; doi:

data_9014396
_publ_section_title
;
 Neutron and X-ray diffraction studies on tapiolite and
 some synthetic substances of trirutile structure
 Note: Crystal A
 Note: Curran spectrometer
;
_journal_name_full               'Arkiv for Kemi'
_journal_page_first              375
_journal_page_last               387
_journal_volume                  28
_journal_year                    1968
_chemical_formula_sum            'Fe Nb0.2 O6 Ta1.8'
_chemical_name_mineral           Tapiolite-(Fe)
_space_group_IT_number           136
_symmetry_space_group_name_Hall  '-P 4n 2n'
_symmetry_space_group_name_H-M   'P 42/m n m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   4.7515
_cell_length_b                   4.7515
_cell_length_c                   9.254
_cell_formula_units_Z            2
_cell_volume                     208.925
_database_code_amcsd             0017873
_exptl_crystal_density_diffrn    7.887
_cod_original_formula_sum        'Fe (Nb.2 Ta1.8) O6'
_cod_database_code               9014396