LMucko/crystallography-open-database huggingface dataset:
Isothermal compression of face-centered cubic iron Note: gamma iron, Sample M620, P = 14.45 GPa, T = 1273 K
Nishihara, Y.; Nakajima, Y.; Akashi, A.; Tsujino, N.; Takahashi, E.; Funakoshi, K.; Higo, Y.; American Mineralogist 97 (2012) 1417–1420; doi:10.2138/am.2012.3958

data_9015972
_publ_section_title
;
 Isothermal compression of face-centered cubic iron
 Note: gamma iron, Sample M620, P = 14.45 GPa, T = 1273 K
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1417
_journal_page_last               1420
_journal_paper_doi               10.2138/am.2012.3958
_journal_volume                  97
_journal_year                    2012
_chemical_compound_source        Synthetic
_chemical_formula_sum            Fe
_chemical_name_mineral           Iron
_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                   3.539
_cell_length_b                   3.539
_cell_length_c                   3.539
_cell_formula_units_Z            4
_cell_volume                     44.324
_database_code_amcsd             0019433
_exptl_crystal_density_diffrn    8.369
_cod_original_sg_symbol_H-M      'F m 3 m'
_cod_database_code               9015972
_cod_duplicate_entry 9014231
Structural characterization of Fe Pd P: stabilization of a new polytype of the MM'X series _cod_database_code 1008874
Artigas, M.; Bacmann, M.; Fruchart, D.; Wolfers, P.; Fruchart, R.; Journal of Alloys and Compounds 176 (1991) 105–114; doi:

data_9015973
_publ_section_title
;
 Structural characterization of Fe Pd P: stabilization of a new polytype
 of the MM'X series
 _cod_database_code 1008874
;
_journal_name_full               'Journal of Alloys and Compounds'
_journal_page_first              105
_journal_page_last               114
_journal_volume                  176
_journal_year                    1991
_chemical_formula_sum            'Fe3.863 P4 Pd4.137'
_space_group_IT_number           189
_symmetry_space_group_name_Hall  'P -6 -2'
_symmetry_space_group_name_H-M   'P -6 2 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   12.055
_cell_length_b                   12.055
_cell_length_c                   3.636
_cell_formula_units_Z            3
_cell_volume                     457.603
_database_code_amcsd             0016741
_exptl_crystal_density_diffrn    8.490
_cod_duplicate_entry             1008874
_cod_original_formula_sum        'Pd4.137 Fe3.863 P4'
_cod_database_code               9015973
_amcsd_formula_title             'Fe P Pd'
Revised structure models for antigorite: An HRTEM study Note: n = 14
Dodony, I.; Posfai, M.; Buseck, P. R.; American Mineralogist 87 (2002) 1443–1457; doi:

data_9015974
_publ_section_title
;
 Revised structure models for antigorite: An HRTEM study
 Note: n = 14
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1443
_journal_page_last               1457
_journal_volume                  87
_journal_year                    2002
_chemical_formula_sum            'Mg39 O120 Si28'
_chemical_name_mineral           Antigorite-T
_space_group_IT_number           1
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_cell_angle_alpha                112.94
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   35.02
_cell_length_b                   9.23
_cell_length_c                   7.89
_cell_formula_units_Z            1
_cell_volume                     2348.625
_database_code_amcsd             0019083
_exptl_crystal_density_diffrn    2.584
_cod_original_sg_symbol_H-M      'P 1 1 1'
_cod_original_formula_sum        'Mg39 Si28 O120'
_cod_database_code               9015974
Four monazite type structures: comparison of SrCrO4, SrSeO4, PbCrO4 (crocoite), and PbSeO4
Effenberger, H.; Pertlik, F.; Zeitschrift für Kristallographie 176 (1986) 75–83; doi:10.1524/zkri.1986.176.12.75

data_9015975
_publ_section_title
;
 Four monazite type structures: comparison of SrCrO4, SrSeO4,
 PbCrO4 (crocoite), and PbSeO4
;
_journal_coden_ASTM              ZEKRDZ
_journal_name_full               'Zeitschrift f\"ur Kristallographie'
_journal_page_first              75
_journal_page_last               83
_journal_paper_doi               10.1524/zkri.1986.176.12.75
_journal_volume                  176
_journal_year                    1986
_chemical_compound_source        'Dundas, Tasmania'
_chemical_formula_sum            'Cr O4 Pb'
_chemical_name_mineral           Crocoite
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 102.43
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.127
_cell_length_b                   7.438
_cell_length_c                   6.799
_cell_volume                     351.971
_exptl_crystal_density_diffrn    6.099
_cod_original_formula_sum        'Pb Cr O4'
_cod_database_code               9015975
The crystal structure of Hydrargillite Al (O H)3 _cod_database_code 1011081
Megaw, H.; Zeitschrift fur Kristallographie 87 (1934) 185–204; doi:

data_9015976
_publ_section_title
;
 The crystal structure of Hydrargillite Al (O H)3
 _cod_database_code 1011081
;
_journal_name_full               'Zeitschrift fur Kristallographie'
_journal_page_first              185
_journal_page_last               204
_journal_volume                  87
_journal_year                    1934
_chemical_formula_sum            'Al O3'
_chemical_name_mineral           Gibbsite
_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                 85.43
_cell_angle_gamma                90
_cell_length_a                   8.641
_cell_length_b                   5.070
_cell_length_c                   9.720
_cell_formula_units_Z            8
_cell_volume                     424.478
_database_code_amcsd             0017978
_exptl_crystal_density_diffrn    2.347
_cod_duplicate_entry             1011081
_cod_database_code               9015976
Structure of zeolitic K2TiSi3O9*(H2O) determined ab initio from powder diffraction data _cod_database_code 1000136
Dadachov, M.; Le Bail, A.; European Journal of Solid State and Inorganic Chemistry 34 (1997) 381–390; doi:

data_9015977
_publ_section_title
;
 Structure of zeolitic K2TiSi3O9*(H2O) determined ab initio from
 powder diffraction data
 _cod_database_code 1000136
;
_journal_name_full
'European Journal of Solid State and Inorganic Chemistry'
_journal_page_first              381
_journal_page_last               390
_journal_volume                  34
_journal_year                    1997
_chemical_formula_sum            'K2 O10 Si3 Ti'
_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                   7.1362
_cell_length_b                   9.9084
_cell_length_c                   12.9414
_cell_formula_units_Z            4
_cell_volume                     915.065
_database_code_amcsd             0012608
_exptl_crystal_density_diffrn    2.688
_cod_original_formula_sum        'Ti K2 Si3 O10'
_cod_database_code               9015977
_amcsd_formula_title             K2TiSi3O9*(H2O)
High-pressure phase transformation in LiFeGe2O6 pyroxene Note: P = 6.04 GPa
Nestola, F.; Redhammer, G. J.; Pamato, M. G.; Secco, L.; Dal Negro, A.; American Mineralogist 94 (2009) 616–621; doi:10.2138/am.2009.3052

data_9015978
_publ_section_title
;
 High-pressure phase transformation in LiFeGe2O6 pyroxene
 Note: P = 6.04 GPa
;
_journal_name_full               'American Mineralogist'
_journal_page_first              616
_journal_page_last               621
_journal_paper_doi               10.2138/am.2009.3052
_journal_volume                  94
_journal_year                    2009
_chemical_formula_sum            'Fe Ge2 Li O6'
_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                 101.41
_cell_angle_gamma                90
_cell_length_a                   9.457
_cell_length_b                   8.690
_cell_length_c                   5.113
_cell_formula_units_Z            4
_cell_volume                     411.889
_database_code_amcsd             0004912
_exptl_crystal_density_diffrn    4.902
_cod_original_formula_sum        'Li Fe Ge2 O6'
_cod_database_code               9015978
_amcsd_formula_title             LiFeGe2O6
Crystal structures of ilmenite type LiNbO~3~ and NaNbO~3~
Kumada, N.; Kinomura, N.; Muto, F.; Journal of the Ceramic Society of Japan 98 (1990) 384–388; doi:10.2109/jcersj.98.384

data_9015979
_publ_section_title
;
 Crystal structures of ilmenite type LiNbO~3~ and NaNbO~3~
;
_journal_issue                   1136
_journal_name_full               'Journal of the Ceramic Society of Japan'
_journal_page_first              384
_journal_page_last               388
_journal_paper_doi               10.2109/jcersj.98.384
_journal_volume                  98
_journal_year                    1990
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Na Nb O3'
_space_group_IT_number           148
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   5.335
_cell_length_b                   5.335
_cell_length_c                   15.611
_cell_formula_units_Z            6
_cell_volume                     384.796
_database_code_amcsd             0019589
_exptl_crystal_density_diffrn    4.244
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               9015979
_amcsd_formula_title             NaNbO3
Thermal expansion and crystal structure of cementite, Fe3C, between 4 and 600 K determined by time-of-flight neutron powder diffraction Note: T = 140 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_9015980
_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 = 140 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                   5.082
_cell_length_b                   6.740
_cell_length_c                   4.512
_cell_measurement_temperature    140
_cell_volume                     154.548
_database_code_amcsd             0019105
_diffrn_ambient_temperature      140
_exptl_crystal_density_diffrn    7.717
_cod_duplicate_entry             2300068
_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               9015980
Calzirtite - A fluorite-related superstructure
Rossell, H. J.; Acta Crystallographica, Section B 38 (1982) 593–595; doi:10.1107/S0567740882003446

data_9015981
_publ_section_title
;
 Calzirtite - A fluorite-related superstructure
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              593
_journal_page_last               595
_journal_paper_doi               10.1107/S0567740882003446
_journal_volume                  38
_journal_year                    1982
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Ca O8 Ti Zr2.5'
_chemical_name_mineral           Calzirtite
_space_group_IT_number           142
_symmetry_space_group_name_Hall  '-I 4bd 2c'
_symmetry_space_group_name_H-M   'I 41/a c d :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   15.2203
_cell_length_b                   15.2203
_cell_length_c                   10.1224
_cell_volume                     2344.930
_database_code_amcsd             0019376
_exptl_crystal_density_diffrn    5.031
_cod_original_sg_symbol_H-M      'I 41/a c d'
_cod_original_formula_sum        'Ca Ti Zr2.5 O8'
_cod_database_code               9015981
Effects of extra oxygen on the structure and superconductivity of La2-xCaxCuO4+y prepared by chemical oxidation _cod_database_code 1006188
Rial, C.; Moran, E.; Alario-Franco M; Amador, U.; Martinez, J.; Rodriguez-Carvajal J; Andersen, N.; Physica C 297 (1998) 277–293; doi:

data_9015982
_publ_section_title
;
 Effects of extra oxygen on the structure and superconductivity of
 La2-xCaxCuO4+y prepared by chemical oxidation
 _cod_database_code 1006188
;
_journal_name_full               'Physica C'
_journal_page_first              277
_journal_page_last               293
_journal_volume                  297
_journal_year                    1998
_chemical_formula_sum            'Ca0.03 Cu La1.97 O4.1'
_space_group_IT_number           64
_symmetry_space_group_name_Hall  '-B 2ab 2'
_symmetry_space_group_name_H-M   'B m a b'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   5.3299
_cell_length_b                   5.3870
_cell_length_c                   13.1614
_cell_formula_units_Z            4
_cell_volume                     377.892
_database_code_amcsd             0015097
_exptl_crystal_density_diffrn    7.101
_cod_duplicate_entry             1006188
_cod_original_formula_sum        '(La1.97 Ca.03) Cu O4.1'
_cod_database_code               9015982
_amcsd_formula_title             'Ca0.03 Cu La1.97 O4.12'
The refined structure of orthorhombic metaboric acid Note T = -130 C
Peters, C. R.; Milberg, M. E.; Acta Crystallographica 17 (1964) 229–234; doi:10.1107/S0365110X64000597

data_9015983
_publ_section_title
;
 The refined structure of orthorhombic metaboric acid
 Note T = -130 C
;
_journal_name_full               'Acta Crystallographica'
_journal_page_first              229
_journal_page_last               234
_journal_paper_doi               10.1107/S0365110X64000597
_journal_volume                  17
_journal_year                    1964
_chemical_compound_source        Synthetic
_chemical_formula_sum            'B H O2'
_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                   8.019
_cell_length_b                   9.703
_cell_length_c                   6.13
_cell_formula_units_Z            12
_cell_volume                     476.965
_database_code_amcsd             0018657
_exptl_crystal_density_diffrn    1.831
_cod_original_formula_sum        'B O2 H'
_cod_database_code               9015983
_amcsd_formula_title             HBO2
Structure of babingtonite
Kosoi, A. L.; Kristallografiya 20 (1975) 730–739; doi:

data_9015984
_publ_section_title
;
 Structure of babingtonite
;
_journal_name_full               Kristallografiya
_journal_page_first              730
_journal_page_last               739
_journal_volume                  20
_journal_year                    1975
_chemical_formula_sum            'Ca2 Fe2 H O15 Si5'
_chemical_name_mineral           Babingtonite
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                93.97
_cell_angle_beta                 111.53
_cell_angle_gamma                85.25
_cell_length_a                   12.234
_cell_length_b                   6.707
_cell_length_c                   7.682
_cell_formula_units_Z            2
_cell_volume                     583.826
_database_code_amcsd             0018478
_exptl_crystal_density_diffrn    3.261
_cod_original_formula_sum        'Ca2 Fe2 Si5 O15 H'
_cod_database_code               9015984
Structural changes induced by cation ordering in ferrotapiolite Note: Crystal Kim20_q3, treated at 600 C for 50 min
Zema, M.; Tarantino, S. C.; Giorgiani, A.; Mineralogical Magazine 70 (2006) 319–328; doi:10.1180/0026461067030335

data_9015985
_publ_section_title
;
 Structural changes induced by cation ordering in ferrotapiolite
 Note: Crystal Kim20_q3, treated at 600 C for 50 min
;
_journal_name_full               'Mineralogical Magazine'
_journal_page_first              319
_journal_page_last               328
_journal_paper_doi               10.1180/0026461067030335
_journal_volume                  70
_journal_year                    2006
_chemical_compound_source        'Kimito, Finland'
_chemical_formula_sum            'Fe1.001 Nb0.13 O6 Ta1.869'
_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                   4.7509
_cell_length_b                   4.7509
_cell_length_c                   9.2811
_cell_formula_units_Z            2
_cell_volume                     209.484
_database_code_amcsd             0018715
_exptl_crystal_density_diffrn    7.961
_cod_original_formula_sum        'Fe1.001 Ta1.869 Nb.13 O6'
_cod_database_code               9015985
Studies of the torbernite minerals (I): The crystal structure of abernathyite and the structurally related compounds NH4(UO2AsO4).3H2O and K(H3O)(UO2AsO4)2.6H2O
Ross, M.; Evans, H. T.; American Mineralogist 49 (1964) 1578–1602; doi:

data_9015986
_publ_section_title
;
 Studies of the torbernite minerals (I): The crystal structure of abernathyite
 and the structurally related compounds NH4(UO2AsO4).3H2O and K(H3O)(UO2AsO4)2.6H2O
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1578
_journal_page_last               1602
_journal_volume                  49
_journal_year                    1964
_chemical_compound_source
'Fuemrol No. 2 mine, Temple Mountain, Emery County, Utah, USA'
_chemical_formula_sum            'As H6 K O9 U'
_chemical_name_mineral           Abernathyite
_space_group_IT_number           130
_symmetry_space_group_name_Hall  '-P 4a 2ac'
_symmetry_space_group_name_H-M   'P 4/n c c :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.176
_cell_length_b                   7.176
_cell_length_c                   18.126
_cell_volume                     933.398
_database_code_amcsd             0000130
_exptl_crystal_density_diffrn    3.573
_cod_original_sg_symbol_H-M      'P 4/n c c'
_cod_original_formula_sum        '(K U) As O9 H6'
_cod_database_code               9015986
Oscillatory zoned liddicoatite from Anjanabonoina, central Madigascar. I. Crystal chemistry and structure by SREF and 11B and 27Al MAS NMR spectroscopy Sample: L7, ordered 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_9015987
_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: L7, ordered 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
'Al7.224 B3 Ca0.636 F0.709 Fe0.045 H3.291 Li1.593 Mg0.003 Mn0.135 Na0.282 O30.291 Pb0.02 Si6 Ti0.003'
_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                   15.8363
_cell_length_b                   15.8363
_cell_length_c                   7.1040
_cell_formula_units_Z            3
_cell_volume                     1542.912
_database_code_amcsd             0018416
_exptl_crystal_density_diffrn    3.082
_cod_original_cell_volume        1542.911
_cod_original_sg_symbol_H-M      'R 3 m'
_cod_original_formula_sum
'Ca.636 Na.282 Pb.02 Ti.003 Al7.224 Fe.045 Mg.003 Mn.135 Li1.593 Si6 B3 F.709 O30.291 H3.291'
_cod_database_code               9015987
Crystal structure refinement of a sepiolite/indigo Maya Blue pigment using molecular modelling and synchrotron diffraction Note: Sepiolite with indigo forming Maya Blue
Giustetto, R.; Levy, D.; Wahyudi, O.; Ricchiardi, G.; Vitillo, J. G.; European Journal of Mineralogy 23 (2011) 449–466; doi:10.1127/0935-1221/2011/0023-2105

data_9015988
_publ_section_title
;
 Crystal structure refinement of a sepiolite/indigo Maya Blue pigment
 using molecular modelling and synchrotron diffraction
 Note: Sepiolite with indigo forming Maya Blue
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              449
_journal_page_last               466
_journal_paper_doi               10.1127/0935-1221/2011/0023-2105
_journal_volume                  23
_journal_year                    2011
_chemical_compound_source        Synthetic
_chemical_formula_sum            'C1.083 H5.48 Mg2 N0.136 O11.376 Si3'
_chemical_name_mineral           Sepiolite
_space_group_IT_number           52
_symmetry_space_group_name_Hall  '-P 2ab 2n'
_symmetry_space_group_name_H-M   'P n c n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   13.271
_cell_length_b                   27.072
_cell_length_c                   5.2748
_cell_volume                     1895.091
_database_code_amcsd             0018364
_exptl_crystal_density_diffrn    2.350
_cod_original_formula_sum        'Mg2 O11.376 Si3 C1.083 N.136 H5.48'
_cod_database_code               9015988
_cell_formula_units_Z 8