LMucko/crystallography-open-database huggingface dataset:
Crystal structure of the high-pressure monoclinic phase-II of cristobalite, SiO2 Locality: synthetic Note: P = 3.5 GPa, refinement by unconstrained Rietveld analysis
Dove, M. T.; Craig, M. S.; Keen, D. A.; Marshall, W. G.; Redfern, S. A. T.; Trachenko, K. O.; Tucker, M. G.; Mineralogical Magazine 64 (2000) 569–576; doi:10.1180/002646100549436

data_9013426
_publ_section_title
;Crystal structure of the high-pressure monoclinic phase-II of cristobalite,
 SiO2 Locality: synthetic Note: P = 3.5 GPa, refinement by unconstrained
 Rietveld analysis
;
_journal_name_full               'Mineralogical Magazine'
_journal_page_first              569
_journal_page_last               576
_journal_paper_doi               10.1180/002646100549436
_journal_volume                  64
_journal_year                    2000
_chemical_compound_source        Synthetic
_chemical_formula_structural     SiO2
_chemical_formula_sum            'O2 Si'
_chemical_name_mineral           Cristobalite
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 124.949
_cell_angle_gamma                90
_cell_length_a                   8.3780
_cell_length_b                   4.6018
_cell_length_c                   9.0568
_cell_formula_units_Z            8
_cell_volume                     286.205
_database_code_amcsd             0014541
_diffrn_ambient_pressure         3.5e+06
_exptl_crystal_density_diffrn    2.789
_cod_original_formula_sum        'Si O2'
_cod_database_code               9013426
Crystal structure of the high-pressure monoclinic phase-II of cristobalite, SiO2 Locality: synthetic Note: P = 3.5 GPa, refinement by constrained Rietveld analysis
Dove, M. T.; Craig, M. S.; Keen, D. A.; Marshall, W. G.; Redfern, S. A. T.; Trachenko, K. O.; Tucker, M. G.; Mineralogical Magazine 64 (2000) 569–576; doi:10.1180/002646100549436

data_9013427
_publ_section_title
;Crystal structure of the high-pressure monoclinic phase-II of cristobalite,
 SiO2 Locality: synthetic Note: P = 3.5 GPa, refinement by constrained
 Rietveld analysis
;
_journal_name_full               'Mineralogical Magazine'
_journal_page_first              569
_journal_page_last               576
_journal_paper_doi               10.1180/002646100549436
_journal_volume                  64
_journal_year                    2000
_chemical_compound_source        Synthetic
_chemical_formula_structural     SiO2
_chemical_formula_sum            'O2 Si'
_chemical_name_mineral           Cristobalite
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 124.939
_cell_angle_gamma                90
_cell_length_a                   8.3769
_cell_length_b                   4.6020
_cell_length_c                   9.0583
_cell_formula_units_Z            8
_cell_volume                     286.263
_database_code_amcsd             0014542
_diffrn_ambient_pressure         3.5e+06
_exptl_crystal_density_diffrn    2.788
_cod_original_formula_sum        'Si O2'
_cod_database_code               9013427
Structural role of copper in the minerals of the pearceite-polybasite group: the case of the new minerals cupropearceite and cupropolybasite
Bindi, L.; Evain, M.; Spry, P. G.; Tait, K. T.; Menchetti, S.; Mineralogical Magazine 71 (2007) 641–650; doi:10.1180/minmag.2007.071.6.641

data_9013428
_publ_section_title
;
 Structural role of copper in the minerals of the pearceite-polybasite group:
 the case of the new minerals cupropearceite and cupropolybasite
;
_journal_name_full               'Mineralogical Magazine'
_journal_page_first              641
_journal_page_last               650
_journal_paper_doi               10.1180/minmag.2007.071.6.641
_journal_volume                  71
_journal_year                    2007
_chemical_compound_source
'Premier mine, Stewart, British Columbia, Canada'
_chemical_formula_sum            'Ag11.706 As0.618 Cu4.294 S11 Sb1.382'
_chemical_name_mineral           Cupropolybasite
_space_group_IT_number           164
_symmetry_space_group_name_Hall  '-P 3 2"'
_symmetry_space_group_name_H-M   'P -3 m 1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   7.3277
_cell_length_b                   7.3277
_cell_length_c                   11.7752
_cell_formula_units_Z            1
_cell_volume                     547.563
_database_code_amcsd             0014581
_exptl_crystal_density_diffrn    6.377
_cod_original_formula_sum        'Ag11.706 Cu4.294 (Sb1.382 As.618) S11'
_cod_database_code               9013428
Preferred ion diffusion pathways and activation energies for Ag in the crystal structure of stephanite, Ag5SbS4 Note: y-coordinate of Sb altered by Bindi, June 2009
Leitl, M.; Pfitzner, A.; Bindi, L.; Mineralogical Magazine 73 (2009) 17–26; doi:10.1180/minmag.2009.073.1.17

data_9013429
_publ_section_title
;
 Preferred ion diffusion pathways and activation energies for Ag in the
 crystal structure of stephanite, Ag5SbS4
 Note: y-coordinate of Sb altered by Bindi, June 2009
;
_journal_name_full               'Mineralogical Magazine'
_journal_page_first              17
_journal_page_last               26
_journal_paper_doi               10.1180/minmag.2009.073.1.17
_journal_volume                  73
_journal_year                    2009
_chemical_compound_source        'Freiberg District, Saxony, Germany'
_chemical_formula_sum            'Ag5 S4 Sb'
_chemical_name_mineral           Stephanite
_space_group_IT_number           36
_symmetry_space_group_name_Hall  'C 2c -2'
_symmetry_space_group_name_H-M   'C m c 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   7.8329
_cell_length_b                   12.458
_cell_length_c                   8.5272
_cell_formula_units_Z            4
_cell_volume                     832.104
_database_code_amcsd             0014585
_exptl_crystal_density_diffrn    6.301
_cod_original_formula_sum        'Sb Ag5 S4'
_cod_database_code               9013429
Mavlyanovite, Mn5Si3: a new mineral species from a lamproite diatreme, Chatkal Ridge, Uzbekistan Locality: Chatkal Ridge, Uzbekistan
Yusupov, R. G.; Stanley, C. J.; Welch, M. D.; Spratt, J.; Cressey, G.; Rumsey, M. S.; Seltmann, R.; Igamberdiev, E.; Mineralogical Magazine 73 (2009) 43–50; doi:10.1180/minmag.2009.073.1.43

data_9013430
_publ_section_title
;Mavlyanovite, Mn5Si3: a new mineral species from a lamproite diatreme,
 Chatkal Ridge, Uzbekistan Locality: Chatkal Ridge, Uzbekistan
;
_journal_name_full               'Mineralogical Magazine'
_journal_page_first              43
_journal_page_last               50
_journal_paper_doi               10.1180/minmag.2009.073.1.43
_journal_volume                  73
_journal_year                    2009
_chemical_compound_source        'Chatkal Ridge, Uzbekistan'
_chemical_formula_sum            'Mn5 Si3'
_chemical_name_mineral           Mavlyanovite
_space_group_IT_number           193
_symmetry_space_group_name_Hall  '-P 6c 2'
_symmetry_space_group_name_H-M   'P 63/m c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   6.8971
_cell_length_b                   6.8971
_cell_length_c                   4.8075
_cell_formula_units_Z            2
_cell_volume                     198.054
_database_code_amcsd             0014586
_exptl_crystal_density_diffrn    6.019
_cod_database_code               9013430
Eldfellite, NaFe(SO4)2, a new fumarolic mineral from Eldfell volcano, Iceland
Balic-Zunic T; Garavelli, A.; Acquafredda, P.; Leonardsen, E.; Jakobsson, S. P.; Mineralogical Magazine 73 (2009) 51–57; doi:10.1180/minmag.2009.073.1.51

data_9013431
_publ_section_title
;Eldfellite, NaFe(SO4)2, a new fumarolic mineral from Eldfell volcano, Iceland
;
_journal_name_full               'Mineralogical Magazine'
_journal_page_first              51
_journal_page_last               57
_journal_paper_doi               10.1180/minmag.2009.073.1.51
_journal_volume                  73
_journal_year                    2009
_chemical_compound_source        'Eldfell volcano, Iceland'
_chemical_formula_sum
'Al0.03 Fe0.82 K0.01 Mg0.08 Mn0.01 Na0.77 O8 P0.06 S2 Ti0.02'
_chemical_name_mineral           Eldfellite
_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                 92.13
_cell_angle_gamma                90
_cell_length_a                   8.043
_cell_length_b                   5.139
_cell_length_c                   7.115
_cell_formula_units_Z            2
_cell_volume                     293.881
_database_code_amcsd             0014587
_exptl_crystal_density_diffrn    2.962
_cod_original_formula_sum
'Na.77 K.01 Fe.82 Mg.08 Al.03 Mn.01 Ti.02 S2 P.06 O8'
_cod_database_code               9013431
Aschamalmite (Pb6Bi2S9): crystal structure and ordering scheme for Pb and Bi atoms Locality: Susa Valley, Piedmont, Italy
Callegari, A. M.; Boiocchi, M.; Mineralogical Magazine 73 (2009) 83–94; doi:10.1180/minmag.2009.073.1.83

data_9013432
_publ_section_title
;Aschamalmite (Pb6Bi2S9): crystal structure and ordering scheme for Pb and Bi
 atoms Locality: Susa Valley, Piedmont, Italy
;
_journal_name_full               'Mineralogical Magazine'
_journal_page_first              83
_journal_page_last               94
_journal_paper_doi               10.1180/minmag.2009.073.1.83
_journal_volume                  73
_journal_year                    2009
_chemical_compound_source        'Susa Valley, Piedmont, Italy'
_chemical_formula_sum            'Bi2.76 Pb5.24 S9'
_chemical_name_mineral           Aschamalmite
_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                 90.94
_cell_angle_gamma                90
_cell_length_a                   13.719
_cell_length_b                   4.132
_cell_length_c                   31.419
_cell_formula_units_Z            4
_cell_volume                     1780.806
_database_code_amcsd             0014588
_exptl_crystal_density_diffrn    7.277
_cod_original_formula_sum        'Pb5.24 Bi2.76 S9'
_cod_database_code               9013432
The crystal structure and chemistry of mereheadite
Krivovichev, S. V.; Turner, R.; Rumsey, M.; Sidra, O. I.; Kirk, C. A.; Mineralogical Magazine 73 (2009) 103–117; doi:10.1180/minmag.2009.073.1.103

data_9013433
_publ_section_title
;
 The crystal structure and chemistry of mereheadite
;
_journal_name_full               'Mineralogical Magazine'
_journal_page_first              103
_journal_page_last               117
_journal_paper_doi               10.1180/minmag.2009.073.1.103
_journal_volume                  73
_journal_year                    2009
_chemical_compound_source        'Merehead Quarry, Cranmore, Somerset, England'
_chemical_formula_sum            'C H13 B2 Cl25 O46 Pb47'
_chemical_name_mineral           Mereheadite
_space_group_IT_number           8
_symmetry_space_group_name_Hall  'C -2y'
_symmetry_space_group_name_H-M   'C 1 m 1'
_cell_angle_alpha                90
_cell_angle_beta                 93.152
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   17.372
_cell_length_b                   27.9419
_cell_length_c                   10.6661
_cell_volume                     5169.564
_database_code_amcsd             0014589
_exptl_crystal_density_diffrn    7.328
_cod_original_cell_volume        5169.563
_cod_original_formula_sum        'Pb47 Cl25 O46 C B2 H13'
_cod_database_code               9013433
Description and crystal structure of a new mineral - plimerite, ZnFe3+4(PO4)3(OH)5 - the Zn-analogue of rockbridgeite and frondelite, from Broken Hill, New South Wales, Australia Locality: Broken Hill, New South Wales, Australia
Elliot, P.; Kolitsch, U.; Giester, G.; Libowitzky, E.; McCammon, C.; Pring, A.; Birch, W. D.; Brugger, J.; Mineralogical Magazine 73 (2009) 131–148; doi:10.1180/minmag.2009.073.1.131

data_9013434
_publ_section_title
;Description and crystal structure of a new mineral - plimerite,
 ZnFe3+4(PO4)3(OH)5 - the Zn-analogue of rockbridgeite and frondelite, from
 Broken Hill, New South Wales, Australia Locality: Broken Hill, New South
 Wales, Australia
;
_journal_name_full               'Mineralogical Magazine'
_journal_page_first              131
_journal_page_last               148
_journal_paper_doi               10.1180/minmag.2009.073.1.131
_journal_volume                  73
_journal_year                    2009
_chemical_compound_source        'Broken Hill, New South Wales, Australia'
_chemical_formula_sum            'Al0.24 Fe5.6 H6 O18 P3 Zn1.16'
_chemical_name_mineral           Plinerite
_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                   13.865
_cell_length_b                   16.798
_cell_length_c                   5.151
_cell_volume                     1199.690
_database_code_amcsd             0014590
_exptl_crystal_density_diffrn    4.330
_cod_original_formula_sum        'Fe5.6 Zn1.16 Al.24 P3 O18 H6'
_cod_database_code               9013434
Positions of cations and molecules in zeolites with the faujasite-type framework III. Hydrated Ca-exchanged faujasite
Bennett, J. M.; Smith, J. V.; Materials Research Bulletin 3 (1968) 933–940; doi:10.1016/0025-5408(68)90105-0

data_9013435
_publ_section_title
;
 Positions of cations and molecules in zeolites with the faujasite-type
 framework III. Hydrated Ca-exchanged faujasite
;
_journal_name_full               'Materials Research Bulletin'
_journal_page_first              933
_journal_page_last               940
_journal_paper_doi               10.1016/0025-5408(68)90105-0
_journal_volume                  3
_journal_year                    1968
_chemical_compound_source        'Sasbach, Kaiserstuhl, Germany'
_chemical_formula_sum            'Al1.782 Ca0.731 H6 O13.625 Si4.218'
_chemical_name_mineral           Faujasite-Ca
_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                   24.710
_cell_length_b                   24.710
_cell_length_c                   24.710
_cell_volume                     15087.533
_database_code_amcsd             0014217
_exptl_crystal_density_diffrn    1.479
_cod_original_cell_volume        15087.531
_cod_original_sg_symbol_H-M      'F d -3 m'
_cod_original_formula_sum        '(Si4.218 Al1.782) O13.625 Ca.731 H6'
_cod_database_code               9013435
_cell_formula_units_Z 32
Crystal growth and structure of BiVO4 Sample: T = 4.5 K
Sleight, A. W.; Chen, H.-Y.; Ferretti, A.; Cox, D. E.; Materials Research Bulletin 14 (1979) 1571–1581; doi:10.1016/0025-5408(72)90227-9

data_9013436
_publ_section_title
;
 Crystal growth and structure of BiVO4
 Sample: T = 4.5 K
;
_journal_name_full               'Materials Research Bulletin'
_journal_page_first              1571
_journal_page_last               1581
_journal_paper_doi               10.1016/0025-5408(72)90227-9
_journal_volume                  14
_journal_year                    1979
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Bi O4 V'
_chemical_name_mineral           Clinobisvanite
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-I 2b'
_symmetry_space_group_name_H-M   'I 1 1 2/b'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90.394
_cell_length_a                   5.2146
_cell_length_b                   5.0842
_cell_length_c                   11.7063
_cell_formula_units_Z            4
_cell_volume                     310.351
_database_code_amcsd             0014279
_diffrn_ambient_temperature      4.5
_exptl_crystal_density_diffrn    6.933
_cod_original_formula_sum        'Bi V O4'
_cod_database_code               9013436
Crystal growth and structure of BiVO4 Sample: T = 295 K
Sleight, A. W.; Chen, H.-Y.; Ferretti, A.; Cox, D. E.; Materials Research Bulletin 14 (1979) 1571–1581; doi:10.1016/0025-5408(72)90227-9

data_9013437
_publ_section_title
;
 Crystal growth and structure of BiVO4
 Sample: T = 295 K
;
_journal_name_full               'Materials Research Bulletin'
_journal_page_first              1571
_journal_page_last               1581
_journal_paper_doi               10.1016/0025-5408(72)90227-9
_journal_volume                  14
_journal_year                    1979
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Bi O4 V'
_chemical_name_mineral           Clinobisvanite
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-I 2b'
_symmetry_space_group_name_H-M   'I 1 1 2/b'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90.387
_cell_length_a                   5.1935
_cell_length_b                   5.0898
_cell_length_c                   11.6972
_cell_formula_units_Z            4
_cell_volume                     309.195
_database_code_amcsd             0014280
_diffrn_ambient_temperature      295
_exptl_crystal_density_diffrn    6.958
_cod_original_formula_sum        'Bi V O4'
_cod_database_code               9013437
Crystal structure of KNaSiF_6_
Fischer, J.; Kramer, V.; Materials Research Bulletin 26 (1991) 925–930; doi:10.1016/0025-5408(91)90173-J

data_9013438
_publ_section_title
;
 Crystal structure of KNaSiF_6_
;
_journal_name_full               'Materials Research Bulletin'
_journal_page_first              925
_journal_page_last               930
_journal_paper_doi               10.1016/0025-5408(91)90173-J
_journal_volume                  26
_journal_year                    1991
_chemical_compound_source        Synthetic
_chemical_formula_sum            'F6 K Na Si'
_chemical_name_mineral           Heklaite
_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                   9.3246
_cell_length_b                   5.4992
_cell_length_c                   9.7892
_cell_formula_units_Z            4
_cell_volume                     501.969
_database_code_amcsd             0014361
_exptl_crystal_density_diffrn    2.702
_cod_original_formula_sum        'K Na Si F6'
_cod_database_code               9013438
Thermal behaviour and crystal structure of sodium-containing hemihydrates of calcium sulfate Note: subcell
Freyer, D.; Reck, G.; Bremer, M.; Voigt, W.; Monatshefte fur Chemie 130 (1999) 1179–1193; doi:

data_9013439
_publ_section_title
;
 Thermal behaviour and crystal structure of sodium-containing hemihydrates
 of calcium sulfate
 Note: subcell
;
_journal_name_full               'Monatshefte fur Chemie'
_journal_page_first              1179
_journal_page_last               1193
_journal_volume                  130
_journal_year                    1999
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Ca2.572 H4 Na0.856 O13.42 S3'
_chemical_name_mineral           Omongwaite
_space_group_IT_number           5
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.089
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.0890
_cell_length_b                   6.903
_cell_length_c                   6.3537
_cell_volume                     530.218
_database_code_amcsd             0014668
_exptl_crystal_density_diffrn    2.742
_cod_original_formula_sum        'Ca2.572 Na.856 S3 O13.42 H4'
_cod_database_code               9013439
Thermal behaviour and crystal structure of sodium-containing hemihydrates of calcium sulfate Note: supercell
Freyer, D.; Reck, G.; Bremer, M.; Voigt, W.; Monatshefte fur Chemie 130 (1999) 1179–1193; doi:

data_9013440
_publ_section_title
;
 Thermal behaviour and crystal structure of sodium-containing hemihydrates
 of calcium sulfate
 Note: supercell
;
_journal_name_full               'Monatshefte fur Chemie'
_journal_page_first              1179
_journal_page_last               1193
_journal_volume                  130
_journal_year                    1999
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Ca2.572 H4 Na0.858 O13.442 S3'
_chemical_name_mineral           Omongwaite
_space_group_IT_number           5
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.089
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   24.1781
_cell_length_b                   13.805
_cell_length_c                   12.7074
_cell_volume                     4241.454
_database_code_amcsd             0014669
_exptl_crystal_density_diffrn    2.744
_cod_original_cell_volume        4241.455
_cod_original_formula_sum        'Ca2.572 Na.858 S3 O13.442 H4'
_cod_database_code               9013440
Lisiguangite, CuPtBiS3, a new platinum-group mineral from the Yanshan Mountains, Hebei, China Locality: Yanshan Mountains, Hebei, China
Yu, Z.; Cheng, F.; Ma, H.; Acta Geologica Sinica 83 (2009) 238–244; doi:10.1111/j.1755-6724.2009.00040.x

data_9013441
_publ_section_title
;Lisiguangite, CuPtBiS3, a new platinum-group mineral from the Yanshan
 Mountains, Hebei, China Locality: Yanshan Mountains, Hebei, China
;
_journal_name_full               'Acta Geologica Sinica'
_journal_page_first              238
_journal_page_last               244
_journal_paper_doi               10.1111/j.1755-6724.2009.00040.x
_journal_volume                  83
_journal_year                    2009
_chemical_compound_source        'Yanshan Mountains, Hebei, China'
_chemical_formula_sum            'Bi Cu Pt S3'
_chemical_name_mineral           Lisiguangite
_space_group_IT_number           19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   7.7152
_cell_length_b                   12.838
_cell_length_c                   4.9248
_cell_formula_units_Z            4
_cell_volume                     487.790
_database_code_amcsd             0011980
_exptl_crystal_density_diffrn    7.677
_cod_original_formula_sum        'Bi Pt Cu S3'
_cod_database_code               9013441