LMucko/crystallography-open-database huggingface dataset:
Metamorphic ultrahigh-pressure tourmaline: structure, chemistry, and correlations to P-T conditions
Ertl, A.; Marschall, H.; Geister, G.; Henry, D.; Schertl, H. P.; Ntaflos, T.; Luvizotto, G.; Nasdala, L.; Tillmanns, E.; American Mineralogist 95 (2010) 1–10; doi:10.2138/am.2010.3283

data_9014941
_publ_section_title
;
 Metamorphic ultrahigh-pressure tourmaline: structure,
 chemistry, and correlations to P-T conditions
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1
_journal_page_last               10
_journal_paper_doi               10.2138/am.2010.3283
_journal_volume                  95
_journal_year                    2010
_chemical_compound_source        'Saxonian Erzegebirge, Germany'
_chemical_formula_sum
'Al6.741 B3 Ca0.02 F0.1 Fe1.23 H3.09 K0.02 Mg0.978 Na0.86 O30.9 Si5.94 Ti0.111 Zn0.009'
_chemical_name_mineral           Oxy-schorl
_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                   15.929
_cell_length_b                   15.929
_cell_length_c                   7.183
_cell_volume                     1578.387
_database_code_amcsd             0004995
_exptl_crystal_density_diffrn    3.157
_cod_original_sg_symbol_H-M      'R 3 m'
_cod_original_formula_sum
'Na.86 Ca.02 K.02 Al6.741 Fe1.23 Ti.111 Mg.978 Zn.009 Si5.94 B3 O30.9 F.1 H3.09'
_cod_database_code               9014941
Pressure-induced development of bonding in NiAs type compounds and polymorphism of NiP Note: P = 1.29 GPa
Dera, P.; Lazarz, J. D.; Lavina, B.; Journal of Solid State Chemistry 184 (2011) 1997–2003; doi:10.1016/j.jssc.2011.05.050

data_9014942
_publ_section_title
;
 Pressure-induced development of bonding in NiAs type compounds and
 polymorphism of NiP
 Note: P = 1.29 GPa
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              1997
_journal_page_last               2003
_journal_paper_doi               10.1016/j.jssc.2011.05.050
_journal_volume                  184
_journal_year                    2011
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Ni P'
_space_group_IT_number           61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   6.0360
_cell_length_b                   4.8684
_cell_length_c                   6.8788
_cell_formula_units_Z            8
_cell_volume                     202.138
_database_code_amcsd             0018497
_exptl_crystal_density_diffrn    5.893
_cod_database_code               9014942
_amcsd_formula_title             NiP
Temperature dependence of the structural parameters in the transformation of aragonite to calcite, as determined from in situ synchrotron powder X-ray-diffraction data Note: T = 154 C Note: P = 101 kPa
Antao, S. M.; Hassan, I.; The Canadian Mineralogist 48 (2010) 1225–1236; doi:10.3749/canmin.48.5.1225

data_9014943
_publ_section_title
;
 Temperature dependence of the structural parameters
 in the transformation of aragonite to calcite,
 as determined from in situ synchrotron powder X-ray-diffraction data
 Note: T = 154 C
 Note: P = 101 kPa
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              1225
_journal_page_last               1236
_journal_paper_doi               10.3749/canmin.48.5.1225
_journal_volume                  48
_journal_year                    2010
_chemical_compound_source        'Cuenca, Spain'
_chemical_formula_sum            'C Ca O3'
_chemical_name_mineral           Aragonite
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2n 2a'
_symmetry_space_group_name_H-M   'P m c n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   4.9614
_cell_length_b                   7.9954
_cell_length_c                   5.7668
_cell_formula_units_Z            4
_cell_volume                     228.760
_database_code_amcsd             0017832
_exptl_crystal_density_diffrn    2.906
_cod_original_formula_sum        'Ca C O3'
_cod_database_code               9014943
Structure of siderite FeCO3 to 56 GPa and hysteresis of its spin-pairing transition Note: run P14, P = 41.2 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_9014944
_publ_section_title
;
 Structure of siderite FeCO3 to 56 GPa and hysteresis of its spin-pairing transition
 Note: run P14, P = 41.2 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                   4.514
_cell_length_b                   4.514
_cell_length_c                   13.34
_cell_formula_units_Z            6
_cell_volume                     235.402
_database_code_amcsd             0017576
_exptl_crystal_density_diffrn    4.904
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_original_formula_sum        'Fe C O3'
_cod_database_code               9014944
Rontgenographische Daten der Mischphasen im System Pyrit (FeS2) - Ferroselit (FeSe2)/Pyrrhotin (FeS) - Achavalit (FeSe)
Franz, E. D.; Neues Jahrbuch fur Mineralogie, Monatshefte 1972 (1972) 276–280; doi:

data_9014945
_publ_section_title
;
 Rontgenographische Daten der Mischphasen im System Pyrit (FeS2) -
 Ferroselit (FeSe2)/Pyrrhotin (FeS) - Achavalit (FeSe)
;
_journal_name_full               'Neues Jahrbuch fur Mineralogie, Monatshefte'
_journal_page_first              276
_journal_page_last               280
_journal_volume                  1972
_journal_year                    1972
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Fe S0.5 Se0.5'
_chemical_name_mineral           Achavalite
_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                   3.521
_cell_length_b                   3.521
_cell_length_c                   5.901
_cell_formula_units_Z            2
_cell_volume                     63.356
_database_code_amcsd             0019172
_exptl_crystal_density_diffrn    5.837
_cod_original_formula_sum        'Fe (Se.5 S.5)'
_cod_database_code               9014945
Gunterite, Na4(H2O)16(H2V10O28)*6H2O, a new mineral species with a doubly-protonated decavanadate polyanion: crystal structure and descriptive mineralogy
Kampf, A. R.; Hughes, J. M.; Marty, J.; Nash, B.; The Canadian Mineralogist 49 (2011) 1243–1251; doi:10.3749/canmin.49.5.1243

data_9014946
_publ_section_title
;
 Gunterite, Na4(H2O)16(H2V10O28)*6H2O, a new mineral species
 with a doubly-protonated decavanadate polyanion:
 crystal structure and descriptive mineralogy
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              1243
_journal_page_last               1251
_journal_paper_doi               10.3749/canmin.49.5.1243
_journal_volume                  49
_journal_year                    2011
_chemical_compound_source
'West Sunday mine, San Miguel County, Colorado, USA'
_chemical_formula_sum            'Ca0.44 H22 Na1.56 O25 V5'
_chemical_name_mineral           Gunterite
_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                 130.187
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.848
_cell_length_b                   10.1889
_cell_length_c                   13.1184
_cell_volume                     2026.682
_database_code_amcsd             0018627
_exptl_crystal_density_diffrn    2.394
_cod_original_formula_sum        'Na1.56 Ca.44 V5 O25 H22'
_cod_database_code               9014946
Evolution structurale de nouvelles Perovskites lacunaires Yx(Ta3xW1-3x)O3 _cod_database_code 1001125
Studer, F.; Montfort, Y.; Raveau, B.; Journal of Solid State Chemistry 7 (1973) 269–276; doi:10.1016/0022-4596(73)90133-3

data_9014947
_publ_section_title
;
 Evolution structurale de nouvelles Perovskites lacunaires Yx(Ta3xW1-3x)O3
 _cod_database_code 1001125
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              269
_journal_page_last               276
_journal_paper_doi               10.1016/0022-4596(73)90133-3
_journal_volume                  7
_journal_year                    1973
_chemical_formula_sum            'O6 Ta1.8 W0.2 Y0.6'
_space_group_IT_number           123
_symmetry_space_group_name_Hall  '-P 4 2'
_symmetry_space_group_name_H-M   'P 4/m m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   3.833
_cell_length_b                   3.833
_cell_length_c                   7.727
_cell_formula_units_Z            1
_cell_volume                     113.524
_database_code_amcsd             0013316
_exptl_crystal_density_diffrn    7.486
_cod_duplicate_entry             1001125
_cod_original_formula_sum        'Ta1.8 W.2 Y.6 O6'
_cod_database_code               9014947
_amcsd_formula_title             'O3 Ta0.9 W0.1 Y0.3'
Srtucture du bromure double de cuivre et d'ammonium. _cod_database_code 1010321
Silberstein, A.; Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences 202 (1936) 1196–1197; doi:

data_9014948
_publ_section_title
;
 Srtucture du bromure double de cuivre et d'ammonium.
 _cod_database_code 1010321
;
_journal_name_full
'Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences'
_journal_page_first              1196
_journal_page_last               1197
_journal_volume                  202
_journal_year                    1936
_chemical_formula_sum            'Br4 Cu N2 O2'
_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                   7.98
_cell_length_b                   7.98
_cell_length_c                   8.41
_cell_formula_units_Z            2
_cell_volume                     535.552
_database_code_amcsd             0017247
_exptl_crystal_density_diffrn    2.748
_cod_duplicate_entry             1010321
_cod_original_formula_sum        'Cu N2 Br4 O2'
_cod_database_code               9014948
_amcsd_formula_title             'Br4 Cu H12 N2 O2'
Ordered magnetic frustration: XVI.Magnetic structure of CsCoF4 at 1.5 K _cod_database_code 1000490
Lacorre, P.; Pannetier, J.; Fleischer, T.; Hoppe, R.; Ferey, G.; Journal of Solid State Chemistry 93 (1991) 37–45; doi:10.1016/0022-4596(91)90271-I

data_9014949
_publ_section_title
;
 Ordered magnetic frustration: XVI.Magnetic structure of CsCoF4 at 1.5 K
 _cod_database_code 1000490
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              37
_journal_page_last               45
_journal_paper_doi               10.1016/0022-4596(91)90271-I
_journal_volume                  93
_journal_year                    1991
_chemical_formula_sum            'Co5 Cs5 F20'
_space_group_IT_number           120
_symmetry_space_group_name_Hall  'I -4 -2c'
_symmetry_space_group_name_H-M   'I -4 c 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   12.4476
_cell_length_b                   12.4476
_cell_length_c                   12.9277
_cell_formula_units_Z            4
_cell_volume                     2003.053
_database_code_amcsd             0013718
_exptl_crystal_density_diffrn    4.441
_cod_duplicate_entry             1000490
_cod_original_formula_sum        'Cs5 Co5 F20'
_cod_database_code               9014949
_amcsd_formula_title             CsCoF4
Thermal expansion and crystal structure of cementite, Fe3C, between 4 and 600 K determined by time-of-flight neutron powder diffraction Note: T = 320 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_9014950
_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 = 320 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                   5.081
_cell_length_b                   6.755
_cell_length_c                   4.515
_cell_measurement_temperature    320
_cell_volume                     154.965
_database_code_amcsd             0019114
_diffrn_ambient_temperature      320
_exptl_crystal_density_diffrn    7.696
_cod_duplicate_entry             2300077
_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               9014950
The ferrites Bi(n+1) Sr2(n+2) Ba(n-1) Fe(n+1) O6(n+4): a series of intergrowths of the 2201 and 0201 structures _cod_database_code 1001693
Hervieu, M.; Pelloquin, D.; Michel, C.; Caldes, M.; Raveau, B.; Journal of Solid State Chemistry 118 (1995) 227–240; doi:10.1006/jssc.1995.1338

data_9014951
_publ_section_title
;
 The ferrites Bi(n+1) Sr2(n+2) Ba(n-1) Fe(n+1) O6(n+4): a series of
 intergrowths of the 2201 and 0201 structures
 _cod_database_code 1001693
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              227
_journal_page_last               240
_journal_paper_doi               10.1006/jssc.1995.1338
_journal_volume                  118
_journal_year                    1995
_chemical_formula_sum            'Bi0.885 Ca0.1 Fe O5 Sr1.9'
_space_group_IT_number           39
_symmetry_space_group_name_Hall  'C -2a -2a'
_symmetry_space_group_name_H-M   'C m 2 a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   5.414
_cell_length_b                   5.414
_cell_length_c                   18.52399
_cell_formula_units_Z            4
_cell_volume                     542.964
_database_code_amcsd             0013872
_exptl_crystal_density_diffrn    6.010
_cod_duplicate_entry             1001693
_cod_original_formula_sum        'Bi.885 Sr1.9 Ca.1 Fe O5'
_cod_database_code               9014951
_amcsd_formula_title             'Bi1.77 Ca0.2 Fe2 O10 Sr3.8'
The structure of FeCl2 at high pressures Note: P = 3.15 kbar
Vettier, C.; Yelon, W. B.; Journal of Physics and Chemistry of Solids 36 (1975) 401–405; doi:10.1016/0022-3697(75)90065-7

data_9014952
_publ_section_title
;
 The structure of FeCl2 at high pressures
 Note: P = 3.15 kbar
;
_journal_name_full               'Journal of Physics and Chemistry of Solids'
_journal_page_first              401
_journal_page_last               405
_journal_paper_doi               10.1016/0022-3697(75)90065-7
_journal_volume                  36
_journal_year                    1975
_chemical_formula_sum            'Cl2 Fe'
_chemical_name_mineral           Lawrencite
_space_group_IT_number           166
_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                   3.592
_cell_length_b                   3.592
_cell_length_c                   17.384
_cell_formula_units_Z            3
_cell_volume                     194.246
_database_code_amcsd             0018599
_exptl_crystal_density_diffrn    3.251
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_original_formula_sum        'Fe Cl2'
_cod_database_code               9014952
Static disorders of atoms and experimental determination of Debye temperature in pyrope: Low- and high-temperature single-crystal X-ray diffraction study Note: T = 972.9 K
Nakatsuka, A.; Shimokawa, M.; Nakayama, N.; Ohtaka, O.; Arima, H.; Okube, M.; Yoshiasa, A.; American Mineralogist 96 (2011) 1593–1605; doi:10.2138/am.2011.3714

data_9014953
_publ_section_title
;
 Static disorders of atoms and experimental determination of Debye temperature in
 pyrope: Low- and high-temperature single-crystal X-ray diffraction study
 Note: T = 972.9 K
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1593
_journal_page_last               1605
_journal_paper_doi               10.2138/am.2011.3714
_journal_volume                  96
_journal_year                    2011
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Al2 Mg3 O12 Si3'
_chemical_name_mineral           Pyrope
_space_group_IT_number           230
_symmetry_space_group_name_Hall  '-I 4bd 2c 3'
_symmetry_space_group_name_H-M   'I a -3 d'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   11.5291
_cell_length_b                   11.5291
_cell_length_c                   11.5291
_cell_formula_units_Z            8
_cell_volume                     1532.450
_database_code_amcsd             0018555
_exptl_crystal_density_diffrn    3.495
_cod_original_formula_sum        'Mg3 Al2 Si3 O12'
_cod_database_code               9014953
Structural and dielectric properties of solid solutions of sodium niobate in lanthanum and neodymium niobates Note: La2/3-x Na3x Nb2O6 synthesized at 1350 deg C Note: x = .58, La.09Na1.74Nb2O6
Mishchuk, D. O.; V'yunov, O. I.; Ovchar, O. V.; Belous, A. G.; Inorganic Materials 40 (2004) 1324–1330; doi:10.1007/s10789-005-0019-y

data_9014954
_publ_section_title
;
 Structural and dielectric properties of solid solutions of
 sodium niobate in lanthanum and neodymium niobates
 Note: La2/3-x Na3x Nb2O6 synthesized at 1350 deg C
 Note: x = .58, La.09Na1.74Nb2O6
;
_journal_name_full               'Inorganic Materials'
_journal_page_first              1324
_journal_page_last               1330
_journal_paper_doi               10.1007/s10789-005-0019-y
_journal_volume                  40
_journal_year                    2004
_chemical_compound_source        Synthetic
_chemical_formula_sum            'La0.09 Na1.74 Nb2 O6'
_chemical_name_mineral           Lueshite
_space_group_IT_number           57
_symmetry_space_group_name_Hall  '-P 2c 2b'
_symmetry_space_group_name_H-M   'P b c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   5.5100
_cell_length_b                   5.5563
_cell_length_c                   15.5670
_cell_formula_units_Z            4
_cell_volume                     476.587
_database_code_amcsd             0018678
_exptl_crystal_density_diffrn    4.659
_cod_original_formula_sum        'La.09 Na1.74 Nb2 O6'
_cod_database_code               9014954
Quantitative spectrometric studies of ammonium and of potassium cupric chloride dihydrate (N H4)2 Cu Cl4 (H2 O)2 and K2 Cu Cl4 (H2 O)2 _cod_database_code 1010006
Chrobak, L.; Zeitschrift fur Kristallographie 88 (1934) 35–47; doi:

data_9014955
_publ_section_title
;
 Quantitative spectrometric studies of ammonium and of potassium cupric
 chloride dihydrate (N H4)2 Cu Cl4 (H2 O)2 and K2 Cu Cl4 (H2 O)2
 _cod_database_code 1010006
;
_journal_name_full               'Zeitschrift fur Kristallographie'
_journal_page_first              35
_journal_page_last               47
_journal_volume                  88
_journal_year                    1934
_chemical_formula_sum            'Cl4 Cu H12 N2 O2'
_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_formula_units_Z            2
_cell_length_a                   7.58
_cell_length_b                   7.58
_cell_length_c                   7.95
_cell_volume                     456.778
_exptl_crystal_density_diffrn    1.929
_cod_duplicate_entry             1010006
_cod_original_formula_sum        'Cu N2 O2 Cl4'
_cod_database_code               9014955
Second-order P6c2-P31c transition and structural crystallography of the cyclosilicate benitoite, BaTiSi3O9, at high pressure Note: P = 5.29 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_9014956
_publ_section_title
;
 Second-order P6c2-P31c transition and structural crystallography of
 the cyclosilicate benitoite, BaTiSi3O9, at high pressure
 Note: P = 5.29 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           159
_symmetry_space_group_name_Hall  'P 3 -2c'
_symmetry_space_group_name_H-M   'P 3 1 c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   11.3177
_cell_length_b                   11.3177
_cell_length_c                   9.6293
_cell_formula_units_Z            6
_cell_volume                     1068.173
_database_code_amcsd             0019513
_exptl_crystal_density_diffrn    3.856
_cod_original_formula_sum        'Ba Ti Si3 O9'
_cod_database_code               9014956