LMucko/crystallography-open-database huggingface dataset:
Linking structure and chemistry in the schorl-dravite series Sample #32008
Bloodaxe, E. S.; Hughes, J. M.; Dyar, M. D.; Grew, E. S.; Guidotti, C. V.; American Mineralogist 84 (1999) 922–928; doi:

data_9016401
_publ_section_title
;
 Linking structure and chemistry in the schorl-dravite series
 Sample #32008
;
_journal_name_full               'American Mineralogist'
_journal_page_first              922
_journal_page_last               928
_journal_volume                  84
_journal_year                    1999
_chemical_compound_source
'Tait farm, Dungannon Township, Hastings County, Ontario, Canada'
_chemical_formula_sum
'Al5.439 B3 Ca0.368 F0.495 Fe1.143 H3.02 K0.029 Li0.018 Mg2.292 Mn0.012 Na0.471 O30.505 Si6 Ti0.033'
_chemical_name_mineral           Fluor-dravite
_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_formula_units_Z            3
_cell_length_a                   15.965
_cell_length_b                   15.965
_cell_length_c                   7.199
_cell_volume                     1589.061
_database_code_amcsd             0002246
_exptl_crystal_density_diffrn    3.125
_cod_original_sg_symbol_H-M      'R 3 m'
_cod_original_formula_sum
'Na.471 Ca.368 K.029 Mg2.292 Fe1.143 Mn.012 Al5.439 Ti.033 Li.018 Si6 B3 F.495 O30.505 H3.02'
_cod_database_code               9016401
Sodium thiosulfate pentahydrate: a redetermination by neutron diffraction
Lisensky, G. C.; Levy, H. A.; Acta Crystallographica, Section B 34 (1978) 1975–1977; doi:10.1107/S0567740878007116

data_9016402
_publ_section_title
;
 Sodium thiosulfate pentahydrate: a redetermination by neutron diffraction
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              1975
_journal_page_last               1977
_journal_paper_doi               10.1107/S0567740878007116
_journal_volume                  34
_journal_year                    1978
_chemical_formula_sum            'H5 Na O4 S'
_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                 103.804
_cell_angle_gamma                90
_cell_length_a                   5.9522
_cell_length_b                   21.618
_cell_length_c                   7.543
_cell_formula_units_Z            8
_cell_volume                     942.560
_database_code_amcsd             0015973
_exptl_crystal_density_diffrn    1.749
_cod_duplicate_entry             1008026
_cod_original_formula_sum        'S Na O4 H5'
_cod_database_code               9016402
_amcsd_formula_title             'H10 Na2 O8 S2'
New insights into the high-pressure polymorphism of SiO2 cristobalite Note: P = 3.6 GPa
Dera, P.; Lazarz, J. D.; Prakapenka, V. B.; Barkley, M.; Downs, R. T.; Physics and Chemistry of Minerals 38 (2011) Online–first; doi:

data_9016403
_publ_section_title
;
 New insights into the high-pressure polymorphism of SiO2 cristobalite
 Note: P = 3.6 GPa
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              Online
_journal_page_last               first
_journal_volume                  38
_journal_year                    2011
_chemical_compound_source        'Ellora Caves, India'
_chemical_formula_sum            'O2 Si'
_chemical_name_mineral           Cristobalite
_space_group_IT_number           92
_symmetry_space_group_name_Hall  'P 4abw 2nw'
_symmetry_space_group_name_H-M   'P 41 21 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   4.746
_cell_length_b                   4.746
_cell_length_c                   6.445
_cell_formula_units_Z            4
_cell_volume                     145.171
_database_code_amcsd             0018344
_exptl_crystal_density_diffrn    2.749
_cod_original_formula_sum        'Si O2'
_cod_database_code               9016403
Untersuchungen ueber die Kristallstruktur von Sesquioxyden und Verbindungen ABO3 _cod_database_code 1010585
Zachariasen, W.; Skrifter utgitt av det Norske Videnskaps-Akademi i Oslo 1 (1928) 1–165; doi:

data_9016404
_publ_section_title
;
 Untersuchungen ueber die Kristallstruktur von Sesquioxyden und
 Verbindungen ABO3
 _cod_database_code 1010585
;
_journal_name_full
'Skrifter utgitt av det Norske Videnskaps-Akademi i Oslo'
_journal_page_first              1
_journal_page_last               165
_journal_volume                  1
_journal_year                    1928
_chemical_formula_sum            'O3 Sc2'
_space_group_IT_number           199
_symmetry_space_group_name_Hall  'I 2b 2c 3'
_symmetry_space_group_name_H-M   'I 21 3'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   9.79
_cell_length_b                   9.79
_cell_length_c                   9.79
_cell_formula_units_Z            16
_cell_volume                     938.314
_database_code_amcsd             0017466
_exptl_crystal_density_diffrn    3.905
_cod_duplicate_entry             1010585
_cod_original_formula_sum        'Sc2 O3'
_cod_database_code               9016404
_amcsd_formula_title             'O3 Sc2'
Crystal structures of a series of rare earth phosphates Note: O3-y has been modified to a realistic value
Mooney, R. C. L.; Journal of Chemical Physics 16 (1948) 1003–1003; doi:

data_9016405
_publ_section_title
;
 Crystal structures of a series of rare earth phosphates
 Note: O3-y has been modified to a realistic value
;
_journal_name_full               'Journal of Chemical Physics'
_journal_page_first              1003
_journal_page_last               1003
_journal_volume                  16
_journal_year                    1948
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Ce O4 P'
_chemical_name_mineral           Monazite-(Ce)
_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                 103.63
_cell_angle_gamma                90
_cell_length_a                   6.76
_cell_length_b                   7.00
_cell_length_c                   6.44
_cell_formula_units_Z            4
_cell_volume                     296.159
_database_code_amcsd             0019170
_exptl_crystal_density_diffrn    5.272
_cod_original_formula_sum        'Ce P O4'
_cod_database_code               9016405
Rietveld studies of the aluminium-iron substitution in synthetic goethite
Hazemann, J.-L.; Bérar, J. F.; Manceau, A.; Materials Science Forum  (1991) 821–826; doi:10.4028/www.scientific.net/MSF.79-82.821

data_9016406
_publ_section_title
;
 Rietveld studies of the aluminium-iron substitution in synthetic goethite
;
_journal_coden_ASTM              MSFOEP
_journal_name_full               'Materials Science Forum'
_journal_page_first              821
_journal_page_last               826
_journal_paper_doi               10.4028/www.scientific.net/MSF.79-82.821
_journal_volume                  79-82
_journal_year                    1991
_chemical_formula_sum            'Fe O2'
_chemical_name_mineral           Goethite
_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                   4.6048
_cell_length_b                   9.9595
_cell_length_c                   3.023
_cell_formula_units_Z            4
_cell_volume                     138.639
_database_code_amcsd             0016645
_exptl_crystal_density_diffrn    4.209
_cod_duplicate_entry             1008768
_cod_database_code               9016406
Existence d'un nouvel anion condense: Cr2PO10. Structures cristallines de deux phosphochromates de baryum: BaHCr2PO10*H2O et BaHCr2PO10*3H2O
Averbuch-Pouchot, M. T.; Durif, A.; Guitel, J. C.; Acta Crystallographica, Section B 33 (1977) 1431–1435; doi:10.1107/S0567740877006232

data_9016407
_publ_section_title
;
 Existence d'un nouvel anion condense: Cr2PO10.
 Structures cristallines de deux phosphochromates de baryum:
 BaHCr2PO10*H2O et BaHCr2PO10*3H2O
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              1431
_journal_page_last               1435
_journal_paper_doi               10.1107/S0567740877006232
_journal_volume                  33
_journal_year                    1977
_chemical_formula_sum            'Ba Cr2 O13 P'
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                108.80
_cell_angle_beta                 107.14
_cell_angle_gamma                89.04
_cell_length_a                   10.189
_cell_length_b                   8.207
_cell_length_c                   7.749
_cell_formula_units_Z            2
_cell_volume                     583.971
_database_code_amcsd             0009588
_exptl_crystal_density_diffrn    2.731
_cod_original_formula_sum        'Ba Cr2 P O13'
_cod_database_code               9016407
_amcsd_formula_title             'Ba Cr2 H7 O13 P'
High-pressure and high-temperature crystal chemistry of beryllium oxide Note: P = 1.1 GPa
Hazen, R. M.; Finger, L. W.; Journal of Applied Physics 59 (1986) 3728–3733; doi:10.1063/1.336756

data_9016408
_publ_section_title
;
 High-pressure and high-temperature crystal chemistry of beryllium oxide
 Note: P = 1.1 GPa
;
_journal_name_full               'Journal of Applied Physics'
_journal_page_first              3728
_journal_page_last               3733
_journal_paper_doi               10.1063/1.336756
_journal_volume                  59
_journal_year                    1986
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Be O'
_chemical_name_mineral           Bromellite
_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                   2.6928
_cell_length_b                   2.6928
_cell_length_c                   4.3705
_cell_formula_units_Z            2
_cell_volume                     27.445
_database_code_amcsd             0019180
_exptl_crystal_density_diffrn    3.027
_cod_database_code               9016408
Crystal structure of a high-temperature modification of LaBSiO5, a synthetic analog of stillwellite Note: T = 273 K
Belokoneva, E. L.; Shuvaeva, V. A.; Antipin M Yu; Leonyuk, N. I.; Zhurnal Neorganicheskoi Khimii 41 (1996) 1097–1101; doi:

data_9016409
_publ_section_title
;
 Crystal structure of a high-temperature modification of LaBSiO5,
 a synthetic analog of stillwellite
 Note: T = 273 K
;
_journal_name_full               'Zhurnal Neorganicheskoi Khimii'
_journal_page_first              1097
_journal_page_last               1101
_journal_volume                  41
_journal_year                    1996
_chemical_compound_source        Synthetic
_chemical_formula_sum            'B La O5 Si'
_chemical_name_mineral           Stillwellite-(La)
_space_group_IT_number           144
_symmetry_space_group_name_Hall  'P 31'
_symmetry_space_group_name_H-M   'P 31'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   6.838
_cell_length_b                   6.838
_cell_length_c                   6.773
_cell_formula_units_Z            3
_cell_volume                     274.265
_database_code_amcsd             0018731
_exptl_crystal_density_diffrn    4.683
_cod_original_formula_sum        'La B Si O5'
_cod_database_code               9016409
_cod_duplicate_entry 1511206
Structure of siderite FeCO3 to 56 GPa and hysteresis of its spin-pairing transition Note: run P16, P = 44.14 GPa
Lavina, B.; Dera, P.; Downs, R. T.; Yang, W.; Sinogeikin, S.; Meng, Y.; Shen, G.; Schiferl, D.; Physical Review B 82 (2010) 064110–064118; doi:10.1103/PhysRevB.82.064110

data_9016410
_publ_section_title
;
 Structure of siderite FeCO3 to 56 GPa and hysteresis of its spin-pairing transition
 Note: run P16, P = 44.14 GPa
;
_journal_name_full               'Physical Review B'
_journal_page_first              064110
_journal_page_last               064118
_journal_paper_doi               10.1103/PhysRevB.82.064110
_journal_volume                  82
_journal_year                    2010
_chemical_compound_source        'Invigtut, Greenland'
_chemical_formula_sum            'C Fe O3'
_chemical_name_mineral           Siderite
_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_length_a                   4.500
_cell_length_b                   4.500
_cell_length_c                   13.25
_cell_formula_units_Z            6
_cell_volume                     232.365
_database_code_amcsd             0017578
_exptl_crystal_density_diffrn    4.968
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_original_formula_sum        'Fe C O3'
_cod_database_code               9016410
Crystal chemistry of synthetic lawsonite solid-solution series CaAl2 [(OH)2/(Si2O7)](H2O)-SrAl2[(OH)2/(Si2O7)](H2O) and the Cmcm-P2_1/m phase transition Note: Run #AU78
Liebscher, A.; Dorsam, G.; Franz, G.; Wunder, B.; Gottschalk, M.; American Mineralogist 95 (2010) 724–735; doi:10.2138/am.2010.3220

data_9016411
_publ_section_title
;
 Crystal chemistry of synthetic lawsonite solid-solution series CaAl2
 [(OH)2/(Si2O7)](H2O)-SrAl2[(OH)2/(Si2O7)](H2O) and the Cmcm-P2_1/m phase transition
 Note: Run #AU78
;
_journal_name_full               'American Mineralogist'
_journal_page_first              724
_journal_page_last               735
_journal_paper_doi               10.2138/am.2010.3220
_journal_volume                  95
_journal_year                    2010
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Al2 Ca0.965 H4 O10 Si2 Sr0.035'
_chemical_name_mineral           Lawsonite
_space_group_IT_number           63
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.8415
_cell_length_b                   8.7916
_cell_length_c                   13.1360
_cell_volume                     674.614
_database_code_amcsd             0018948
_exptl_crystal_density_diffrn    3.110
_cod_original_formula_sum        '(Ca.965 Sr.035) Al2 Si2 O10 H4'
_cod_database_code               9016411
The Structure of Muscovite, K Al2 (Si3 Al) O10 (O H)2
Radoslovich, E. W.; Acta Crystallographica 13 (1960) 919–932; doi:10.1107/S0365110X60002259

data_9016412
_publ_section_title
;
 The Structure of Muscovite, K Al2 (Si3 Al) O10 (O H)2
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica'
_journal_page_first              919
_journal_page_last               932
_journal_paper_doi               10.1107/S0365110X60002259
_journal_volume                  13
_journal_year                    1960
_chemical_formula_sum            'Al3 K O12 Si3'
_chemical_name_mineral           Muscovite
_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                 95.18
_cell_angle_gamma                90
_cell_length_a                   5.189
_cell_length_b                   8.996
_cell_length_c                   20.095990000
_cell_formula_units_Z            4
_cell_volume                     934.255
_database_code_amcsd             0018220
_exptl_crystal_density_diffrn    2.817
_cod_duplicate_entry             1100012
_cod_original_formula_sum        'Al3 O12 Si3 K'
_cod_database_code               9016412
Strontiofluorite, SrF2, a new mineral species from the Khibiny Massif, Kola Peninsula, Russia
Yakovenchuk, V. N.; Ivanyuk, G. Y.; Pakhomovsky, Y. A.; Selivanova, E. A.; Korchak, J. A.; Nikolaev, A. P.; The Canadian Mineralogist 48 (2010) 1487–1492; doi:10.3749/canmin.48.6.1487

data_9016413
_publ_section_title
;
 Strontiofluorite, SrF2, a new mineral species from
 the Khibiny Massif, Kola Peninsula, Russia
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              1487
_journal_page_last               1492
_journal_paper_doi               10.3749/canmin.48.6.1487
_journal_volume                  48
_journal_year                    2010
_chemical_compound_source        'Khibiny Massif, Kola Peninsula, Russia'
_chemical_formula_sum            'F2 Sr'
_chemical_name_mineral           Strontiofluorite
_space_group_IT_number           225
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   5.713
_cell_length_b                   5.713
_cell_length_c                   5.713
_cell_formula_units_Z            4
_cell_volume                     186.463
_database_code_amcsd             0018325
_exptl_crystal_density_diffrn    4.475
_cod_original_sg_symbol_H-M      'F m 3 m'
_cod_original_formula_sum        'Sr F2'
_cod_database_code               9016413
Thermal expansion and crystal structure of cementite, Fe3C, between 4 and 600 K determined by time-of-flight neutron powder diffraction Note: T = 420 K
Wood, I. G.; Vocadlo, L.; Knight, K. S.; Dobson, D. P.; Marshall, W. G.; Price, G. D.; Brodholt, J.; Journal of Applied Crystallography 37 (2004) 82–90; doi:10.1107/S0021889803024695

data_9016414
_publ_section_title
;
 Thermal expansion and crystal structure of cementite, Fe3C, between 4 and 600 K
 determined by time-of-flight neutron powder diffraction
 Note: T = 420 K
;
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              82
_journal_page_last               90
_journal_paper_doi               10.1107/S0021889803024695
_journal_volume                  37
_journal_year                    2004
_chemical_compound_source        Synthetic
_chemical_formula_sum            'C Fe3'
_chemical_name_mineral           Cohenite
_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_formula_units_Z            4
_cell_length_a                   5.079
_cell_length_b                   6.761
_cell_length_c                   4.518
_cell_measurement_temperature    420
_cell_volume                     155.144
_database_code_amcsd             0019119
_diffrn_ambient_temperature      420
_exptl_crystal_density_diffrn    7.687
_cod_duplicate_entry             2300082
_cod_depositor_comments
;
 Adding the _cell_measurement_temperature and _diffrn_ambient_temperature
 data items after consulting the original publication.

 Antanas Vaitkus,
 2017-08-17

 Adding the _cell_formula_units_Z data item after consulting the original
 publication.

 Antanas Vaitkus,
 2017-08-17
;
_cod_original_formula_sum        'Fe3 C'
_cod_database_code               9016414
Structure cristalline des cyanures doubles de baryum a base de platine, de palladium et de nickel
Brasseur, H.; de Rassenfosse, A.; Bulletin de la Societe Francaise de Mineralogie 61 (1938) 129–136; doi:

data_9016415
_publ_section_title
;
Structure cristalline des cyanures doubles de baryum a base de platine,
de palladium et de nickel
;
_journal_coden_ASTM              BSFMAU
_journal_name_full
;
 Bulletin de la Societe Francaise de Mineralogie
;
_journal_page_first              129
_journal_page_last               136
_journal_volume                  61
_journal_year                    1938
_chemical_formula_sum            'C4 H8 Ba N4 Ni O4'
_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                 104.83
_cell_angle_gamma                90
_cell_length_a                   11.71
_cell_length_b                   13.48
_cell_length_c                   6.63
_cell_formula_units_Z            4
_cell_volume                     1011.690
_exptl_crystal_density_diffrn    2.023
_cod_duplicate_entry             1010320
_cod_original_formula_sum        'Ba Ni C4 O4'
_cod_database_code               9016415
Kinetics of cation ordering in synthetic Mg(Al,Fe3+)2O4 spinels Note Sample F54, disordered at 1000 C for 24 h, then ordered at 650 C Annealing time = 45 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_9016416
_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 650 C
 Annealing time = 45 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 Mg0.999 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                   8.1694
_cell_length_b                   8.1694
_cell_length_c                   8.1694
_cell_formula_units_Z            8
_cell_volume                     545.218
_database_code_amcsd             0019327
_exptl_crystal_density_diffrn    3.846
_cod_original_sg_symbol_H-M      'F d 3 m'
_cod_original_formula_sum        '(Al1.461 Mg.999 Fe.54) O4'
_cod_database_code               9016416
The crystal stuctures of mercuric and mercurous iodides _cod_database_code 1011075
Huggins, M.; Magill, P.; Journal of the American Chemical Society 49 (1927) 2357–2367; doi:10.1021/ja01409a003

data_9016417
_publ_section_title
;
 The crystal stuctures of mercuric and mercurous iodides
 _cod_database_code 1011075
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2357
_journal_page_last               2367
_journal_paper_doi               10.1021/ja01409a003
_journal_volume                  49
_journal_year                    1927
_chemical_formula_sum            'Hg I'
_chemical_name_mineral           Moschelite
_space_group_IT_number           119
_symmetry_space_group_name_Hall  'I -4 -2'
_symmetry_space_group_name_H-M   'I -4 m 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   4.92
_cell_length_b                   4.92
_cell_length_c                   11.64
_cell_formula_units_Z            4
_cell_volume                     281.762
_database_code_amcsd             0017973
_exptl_crystal_density_diffrn    7.720
_cod_duplicate_entry             1011075
_cod_original_cell_volume        281.763
_cod_database_code               9016417