LMucko/crystallography-open-database huggingface dataset:
Second-order P6c2-P31c transition and structural crystallography of the cyclosilicate benitoite, BaTiSi3O9, at high pressure Note: P = 3.56 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_9016221
_publ_section_title
;
 Second-order P6c2-P31c transition and structural crystallography of
 the cyclosilicate benitoite, BaTiSi3O9, at high pressure
 Note: P = 3.56 GPa
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1749
_journal_page_last               1763
_journal_paper_doi               10.2138/am.2012.4175
_journal_volume                  97
_journal_year                    2012
_chemical_compound_source        'San Benito, California, USA'
_chemical_formula_sum            'Ba O9 Si3 Ti'
_chemical_name_mineral           Benitoite
_space_group_IT_number           188
_symmetry_space_group_name_Hall  'P -6c 2'
_symmetry_space_group_name_H-M   'P -6 c 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   6.5689
_cell_length_b                   6.5689
_cell_length_c                   9.6804
_cell_formula_units_Z            2
_cell_volume                     361.751
_database_code_amcsd             0019509
_exptl_crystal_density_diffrn    3.796
_cod_original_formula_sum        'Ba Ti Si3 O9'
_cod_database_code               9016221
Structural study of hyperstoichiometric alloys ZrMn2+x and their hydrides _cod_database_code 1008566
Pontonnier, L.; Miraglia, S.; Fruchart, D.; Soubeyroux, J.; Baudry, A.; Boyer, P.; Journal of Alloys and Compounds 186 (1992) 241–248; doi:

data_9016222
_publ_section_title
;
 Structural study of hyperstoichiometric alloys ZrMn2+x and their hydrides
 _cod_database_code 1008566
;
_journal_name_full               'Journal of Alloys and Compounds'
_journal_page_first              241
_journal_page_last               248
_journal_volume                  186
_journal_year                    1992
_chemical_formula_sum            'D2.114 Mn2.227 Zr0.772'
_space_group_IT_number           194
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   5.3493
_cell_length_b                   5.3493
_cell_length_c                   8.6995
_cell_formula_units_Z            4
_cell_volume                     215.585
_database_code_amcsd             0016457
_exptl_crystal_density_diffrn    6.070
_cod_duplicate_entry             1008566
_cod_original_formula_sum        'Zr.772 Mn2.227 D2.114'
_cod_database_code               9016222
_amcsd_formula_title             'D2.113 Mn2.227 Zr0.772'
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 = 175 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_9016223
_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 = 175 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                   4.9624
_cell_length_b                   7.9989
_cell_length_c                   5.7714
_cell_formula_units_Z            4
_cell_volume                     229.088
_database_code_amcsd             0017833
_exptl_crystal_density_diffrn    2.902
_cod_original_formula_sum        'Ca C O3'
_cod_database_code               9016223
A new series of oxygen-deficient perovskites in the NaTixNb1-xO3-.05x system: synthesis, crystal chemistry, and energetics Note: x = 0.05
Xu, H.; Su, Y.; Balmer, M. L.; Navrotsky, A.; Chemistry of Materials 15 (2003) 1872–1878; doi:10.1021/cm020963s

data_9016224
_publ_section_title
;
 A new series of oxygen-deficient perovskites in the NaTixNb1-xO3-.05x
 system: synthesis, crystal chemistry, and energetics
 Note: x = 0.05
;
_journal_name_full               'Chemistry of Materials'
_journal_page_first              1872
_journal_page_last               1878
_journal_paper_doi               10.1021/cm020963s
_journal_volume                  15
_journal_year                    2003
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Na Nb0.95 O2.975 Ti0.05'
_chemical_name_mineral           Lueshite
_space_group_IT_number           57
_symmetry_space_group_name_Hall  '-P 2a 2ab'
_symmetry_space_group_name_H-M   'P b m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   5.5528
_cell_length_b                   15.5597
_cell_length_c                   5.5140
_cell_formula_units_Z            8
_cell_volume                     476.409
_database_code_amcsd             0018688
_exptl_crystal_density_diffrn    4.496
_cod_original_formula_sum        'Na (Nb.95 Ti.05) O2.975'
_cod_database_code               9016224
New insights into the high-pressure polymorphism of SiO2 cristobalite Note: P = 4.9 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_9016225
_publ_section_title
;
 New insights into the high-pressure polymorphism of SiO2 cristobalite
 Note: P = 4.9 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 II'
_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                 121.0
_cell_angle_gamma                90
_cell_length_a                   8.011
_cell_length_b                   4.544
_cell_length_c                   8.890
_cell_formula_units_Z            8
_cell_volume                     277.391
_database_code_amcsd             0018349
_exptl_crystal_density_diffrn    2.877
_cod_original_formula_sum        'Si O2'
_cod_database_code               9016225
Klochite, K_2(Fe2+Fe3+)Zn3[Si12O30], a new milarite-type mineral species from the Kloch volcano, Styria, Austria
Bojar, H. P.; Walter, F.; Hauzenberger, C.; Postl, W.; The Canadian Mineralogist 49 (2011) 1115–1124; doi:10.3749/canmin.49.4.1115

data_9016226
_publ_section_title
;
 Klochite, K_2(Fe2+Fe3+)Zn3[Si12O30], a new milarite-type mineral species
 from the Kloch volcano, Styria, Austria
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              1115
_journal_page_last               1124
_journal_paper_doi               10.3749/canmin.49.4.1115
_journal_volume                  49
_journal_year                    2011
_chemical_compound_source
'Kloch volcano, Bad Radkersburg district, Styria, Austria'
_chemical_formula_sum            'Fe1.74 K0.81 Mn0.26 Na0.35 O30 Si12 Zn2.79'
_chemical_name_mineral           Klochite
_space_group_IT_number           192
_symmetry_space_group_name_Hall  '-P 6 2c'
_symmetry_space_group_name_H-M   'P 6/m c c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   10.120
_cell_length_b                   10.120
_cell_length_c                   14.298
_cell_volume                     1268.139
_database_code_amcsd             0018643
_exptl_crystal_density_diffrn    3.013
_cod_original_formula_sum        'K.81 Na.35 (Fe1.74 Mn.26) Zn2.79 Si12 O30'
_cod_database_code               9016226
Texture and structural refinement using neutron diffraction data from molybdite (MoO3) and calcite (CaCO3) powders and a Ni-rich Ni50.7Ti49.30 alloy Note: Aged
Sitepu, H.; Powder Diffraction 24 (2009) 315–326; doi:10.1154/1.3257906

data_9016227
_publ_section_title
;
 Texture and structural refinement using neutron diffraction data from
 molybdite (MoO3) and calcite (CaCO3) powders and a Ni-rich Ni50.7Ti49.30 alloy
 Note: Aged
;
_journal_name_full               'Powder Diffraction'
_journal_page_first              315
_journal_page_last               326
_journal_paper_doi               10.1154/1.3257906
_journal_volume                  24
_journal_year                    2009
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Ni0.493 Ti0.507'
_space_group_IT_number           221
_symmetry_space_group_name_Hall  '-P 4 2 3'
_symmetry_space_group_name_H-M   'P m -3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   3.01302
_cell_length_b                   3.01302
_cell_length_c                   3.01302
_cell_formula_units_Z            1
_cell_volume                     27.353
_database_code_amcsd             0018898
_exptl_crystal_density_diffrn    3.230
_cod_original_sg_symbol_H-M      'P m 3 m'
_cod_original_formula_sum        'Ti.507 Ni.493'
_cod_database_code               9016227
_amcsd_formula_title             TiNi
The Stereochemistry of Quadricovalent Atoms: Tervalent Gold
Cox, E. G.; Webster, K. C.; Journal of the Chemical Society 1936 (1936) 1635–1637; doi:10.1039/JR9360001635

data_9016229
_publ_section_title
;
 The Stereochemistry of Quadricovalent Atoms: Tervalent Gold
;
_journal_name_full               'Journal of the Chemical Society'
_journal_page_first              1635
_journal_page_last               1637
_journal_paper_doi               10.1039/JR9360001635
_journal_volume                  1936
_journal_year                    1936
_chemical_formula_sum            'Au Br4 K O2'
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.
_cell_angle_gamma                90
_cell_length_a                   9.51
_cell_length_b                   11.93
_cell_length_c                   4.23
_cell_formula_units_Z            2
_cell_volume                     479.912
_database_code_amcsd             0017143
_exptl_crystal_density_diffrn    4.067
_cod_duplicate_entry             1010207
_cod_original_formula_sum        'Au K Br4 O2'
_cod_database_code               9016229
_amcsd_formula_title             'Au Br4 H4 K O2'
Refinement of the crystal structure of murmanite and new data on its crystal-chemical characteristics
Khalilov, A. D.; Mineralogiceskij Zhurnal 11 (1989) 19–27; doi:

data_9016230
_publ_section_title
;
 Refinement of the crystal structure of murmanite and
 new data on its crystal-chemical characteristics
;
_journal_name_full               'Mineralogiceskij Zhurnal'
_journal_page_first              19
_journal_page_last               27
_journal_volume                  11
_journal_year                    1989
_chemical_formula_sum            'H4 Na2 O11 Si2 Ti2'
_chemical_name_mineral           Murmanite
_space_group_IT_number           1
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_cell_angle_alpha                93.16
_cell_angle_beta                 107.82
_cell_angle_gamma                90.06
_cell_formula_units_Z            2
_cell_length_a                   5.383
_cell_length_b                   7.053
_cell_length_c                   12.170
_cell_volume                     439.135
_database_code_amcsd             0018521
_exptl_crystal_density_diffrn    2.858
_cod_original_formula_sum        'Na2 Ti2 Si2 O11 H4'
_cod_database_code               9016230
Thermal expansion and crystal structure of cementite, Fe3C, between 4 and 600 K determined by time-of-flight neutron powder diffraction Note: T = 600 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_9016231
_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 = 600 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                   5.087
_cell_length_b                   6.779
_cell_length_c                   4.526
_cell_measurement_temperature    600
_cell_volume                     156.078
_database_code_amcsd             0019128
_diffrn_ambient_temperature      600
_exptl_crystal_density_diffrn    7.641
_cod_duplicate_entry             2300091
_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               9016231
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 = 458 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_9016232
_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 = 458 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                   4.9767
_cell_length_b                   8.0486
_cell_length_c                   5.8396
_cell_formula_units_Z            4
_cell_volume                     233.908
_database_code_amcsd             0017847
_exptl_crystal_density_diffrn    2.842
_cod_original_formula_sum        'Ca C O3'
_cod_database_code               9016232
Revised structure models for antigorite: An HRTEM study Note: n = 17
Dodony, I.; Posfai, M.; Buseck, P. R.; American Mineralogist 87 (2002) 1443–1457; doi:

data_9016233
_publ_section_title
;
 Revised structure models for antigorite: An HRTEM study
 Note: n = 17
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1443
_journal_page_last               1457
_journal_volume                  87
_journal_year                    2002
_chemical_formula_sum            'Mg48 O147 Si34'
_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                90
_cell_angle_beta                 92
_cell_angle_gamma                84.75
_cell_length_a                   43.50
_cell_length_b                   9.23
_cell_length_c                   7.27
_cell_formula_units_Z            1
_cell_volume                     2904.911
_database_code_amcsd             0019084
_exptl_crystal_density_diffrn    2.557
_cod_original_cell_volume        2904.910
_cod_original_formula_sum        'Mg48 Si34 O147'
_cod_database_code               9016233
The crystal structure of hydrated potassium chlorostannite _cod_database_code 1010018
Brasseur, H.; de Rassenfosse, A.; Zeitschrift fur Kristallographie 101 (1939) 389–395; doi:

data_9016234
_publ_section_title
;
 The crystal structure of hydrated potassium chlorostannite
 _cod_database_code 1010018
;
_journal_name_full               'Zeitschrift fur Kristallographie'
_journal_page_first              389
_journal_page_last               395
_journal_volume                  101
_journal_year                    1939
_chemical_formula_sum            'Cl4 K2 O Sn'
_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                   8.21
_cell_length_b                   12.05
_cell_length_c                   9.1
_cell_formula_units_Z            4
_cell_volume                     900.268
_database_code_amcsd             0016957
_exptl_crystal_density_diffrn    2.617
_cod_duplicate_entry             1010018
_cod_original_formula_sum        'Sn Cl4 K2 O'
_cod_database_code               9016234
_amcsd_formula_title             'Cl4 H2 K2 O Sn'
The crystal chemistry of cosalite based on new electron-microprobe data and single-crystal determination of the structure Note: Sample 3
Topa, D.; Makovicky, E.; The Canadian Mineralogist 48 (2010) 1081–1107; doi:10.3749/canmin.48.5.1081

data_9016235
_publ_section_title
;
 The crystal chemistry of cosalite based on new electron-microprobe data and
 single-crystal determination of the structure
 Note: Sample 3
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              1081
_journal_page_last               1107
_journal_paper_doi               10.3749/canmin.48.5.1081
_journal_volume                  48
_journal_year                    2010
_chemical_compound_source
'Altenberg, Hobe Tauern Window, Lungau, Austria'
_chemical_formula_sum            'Ag0.331 Bi3.875 Cu0.203 Pb3.32 S10 Sb0.447'
_chemical_name_mineral           Cosalite
_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                   23.652
_cell_length_b                   4.0539
_cell_length_c                   19.095
_cell_formula_units_Z            4
_cell_volume                     1830.883
_database_code_amcsd             0017818
_exptl_crystal_density_diffrn    6.971
_cod_original_formula_sum        'Bi3.875 Sb.447 Pb3.32 Ag.331 Cu.203 S10'
_cod_database_code               9016235
From structure topology to chemical composition. XII. Titanium silicates: the crystal chemistry of rinkite, Na2Ca4REETi(Si2O7)2OF3 Note: sample YuksFe
Camara, F.; Sokolova, E.; Hawthorne, F. C.; Mineralogical Magazine 75 (2011) 2755–2774; doi:10.1180/minmag.2011.075.6.2755

data_9016236
_publ_section_title
;
 From structure topology to chemical composition. XII. Titanium silicates:
 the crystal chemistry of rinkite, Na2Ca4REETi(Si2O7)2OF3
 Note: sample YuksFe
;
_journal_name_full               'Mineralogical Magazine'
_journal_page_first              2755
_journal_page_last               2774
_journal_paper_doi               10.1180/minmag.2011.075.6.2755
_journal_volume                  75
_journal_year                    2011
_chemical_compound_source        'Yuskpor Mt., Khibiny, Kola, Russia'
_chemical_formula_sum
'Ba0.02 Ca3.58 Ce0.46 Dy0.02 F2.82 Gd0.02 La0.18 Na2.2 Nb0.12 Nd0.18 O15.18 Pr0.06 Si4 Sm0.04 Sr0.14 Ti0.85 Y0.12 Zr0.03'
_chemical_name_mineral           Rinkite
_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                 101.390
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.4263
_cell_length_b                   5.6774
_cell_length_c                   18.8261
_cell_volume                     778.115
_database_code_amcsd             0018564
_exptl_crystal_density_diffrn    3.497
_cod_original_formula_sum
'Ca3.58 Dy.02 Gd.02 Sm.04 Nd.18 Pr.06 Ce.46 La.18 Y.12 Sr.14 Ba.02 (Ti.85 Nb.12 Zr.03) Na2.2 Si4 O15.18 F2.82'
_cod_database_code               9016236
Garutiite, (Ni,Fe,Ir), a new hexagonal polymorph of native Ni from Loma Peguera, Dominican Republic
McDonald, A. M.; Proenza, J. A.; Zaccarini, F.; Rudashevsky, N. S.; Cabri, L. J.; Stanley, C. J.; Rudashevsky, V. N.; Melgarejo, J. C.; Lewis, J. F.; Longo, F.; Bakker, R. J.; European Journal of Mineralogy 22 (2010) 293–304; doi:10.1127/0935-1221/2010/0022-2007

data_9016237
_publ_section_title
;
 Garutiite, (Ni,Fe,Ir), a new hexagonal polymorph of native Ni from
 Loma Peguera, Dominican Republic
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              293
_journal_page_last               304
_journal_paper_doi               10.1127/0935-1221/2010/0022-2007
_journal_volume                  22
_journal_year                    2010
_chemical_compound_source        'Loma Peguera, Dominican Republic'
_chemical_formula_sum
'Co0.008 Cu0.006 Fe0.316 Ir0.202 Ni0.421 Os0.003 Pt0.032 Rh0.006 Ru0.004'
_chemical_name_mineral           Garutiite
_space_group_IT_number           194
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   2.6939
_cell_length_b                   2.6939
_cell_length_c                   4.2732
_cell_formula_units_Z            2
_cell_volume                     26.856
_database_code_amcsd             0007336
_exptl_crystal_density_diffrn    11.114
_cod_original_formula_sum
'Ni.421 Fe.316 Ir.202 Pt.032 Co.008 Cu.006 Rh.006 Ru.004 Os.003'
_cod_database_code               9016237