LMucko/crystallography-open-database huggingface dataset:
The incommensurately modulated structures of natural natrite at 120 and 293 K from synchrotron X-ray data T = 120 K
Arakcheeva, A.; Bindi, L.; Pattison, P.; Meisser, N.; Chapuis, G.; Pekov, I.; American Mineralogist 95 (2010) 574–581; doi:10.2138/am.2010.3384

data_9016618
_publ_section_title
;
 The incommensurately modulated structures of natural natrite at 120
 and 293 K from synchrotron X-ray data
 T = 120 K
;
_journal_name_full               'American Mineralogist'
_journal_page_first              574
_journal_page_last               581
_journal_paper_doi               10.2138/am.2010.3384
_journal_volume                  95
_journal_year                    2010
_chemical_compound_source
'Mt. Koashva, Khibiny massif, Kola peninsula, Russia'
_chemical_formula_sum            'C Na1.959 O3'
_chemical_name_mineral           Natrite
_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                 101.83
_cell_angle_gamma                90
_cell_length_a                   8.825
_cell_length_b                   5.194
_cell_length_c                   5.953
_cell_formula_units_Z            4
_cell_volume                     267.072
_database_code_amcsd             0005042
_exptl_crystal_density_diffrn    2.612
_cod_original_formula_sum        'Na1.959 C O3'
_cod_database_code               9016618
Low-temperature behavior of natural kalsilite with P31c symmetry: An in situ single-crystal X-ray diffraction study T = 275 K
Gatta, G. D.; Angel, R. J.; Carpenter, M. A.; American Mineralogist 95 (2010) 1027–1034; doi:10.2138/am.2010.3478

data_9016619
_publ_section_title
;
 Low-temperature behavior of natural kalsilite with P31c symmetry:
 An in situ single-crystal X-ray diffraction study
 T = 275 K
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1027
_journal_page_last               1034
_journal_paper_doi               10.2138/am.2010.3478
_journal_volume                  95
_journal_year                    2010
_chemical_compound_source
'a granulite facies gneiss from the Punalur district in Kerala, India'
_chemical_formula_sum            'Al K0.986 O4 Si'
_chemical_name_mineral           Kalsilite
_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                   5.1652
_cell_length_b                   5.1652
_cell_length_c                   8.7326
_cell_formula_units_Z            2
_cell_volume                     201.766
_database_code_amcsd             0005059
_exptl_crystal_density_diffrn    2.594
_cod_original_formula_sum        'K.986 Al Si O4'
_cod_database_code               9016619
The crystal structure and crystal chemistry of mendeleevite-(Ce), (Cs,_)6(_,Cs)6(_,K)6(REE,Ca,_)30(Si70O175)(H2O,OH,F,_)35, a potential microporous material Tien-Shan mountains, northern Tajikistan
Sokolova, E.; Hawthorne, F. C.; Pautov, L. A.; Agakhanov, A. A.; Karpenko, V. Y.; Mineralogical Magazine 75 (2011) 2583–2596; doi:10.1180/minmag.2011.075.5.2583

data_9016620
_publ_section_title
;
 The crystal structure and crystal chemistry of mendeleevite-(Ce),
 (Cs,_)6(_,Cs)6(_,K)6(REE,Ca,_)30(Si70O175)(H2O,OH,F,_)35,
 a potential microporous material
 Tien-Shan mountains, northern Tajikistan
;
_journal_name_full               'Mineralogical Magazine'
_journal_page_first              2583
_journal_page_last               2596
_journal_paper_doi               10.1180/minmag.2011.075.5.2583
_journal_volume                  75
_journal_year                    2011
_chemical_compound_source
'moraine of the Darai-Pioz glacier, Alai mountain ridge,'
_chemical_formula_sum
'Ca4.68 Ce11.4 Cs6 F6.76 Gd0.24 H46.02 K2.22 La5.82 Nd3.18 O203.11 Pr1.56 Si70 Sm0.36 Sr1.02'
_chemical_name_mineral           Mendeleevite-(Ce)
_space_group_IT_number           200
_symmetry_space_group_name_Hall  '-P 2 2 3'
_symmetry_space_group_name_H-M   'P m -3'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   21.9148
_cell_length_b                   21.9148
_cell_length_c                   21.9148
_cell_volume                     10524.768
_database_code_amcsd             0018578
_exptl_crystal_density_diffrn    3.070
_cod_original_cell_volume        10524.769
_cod_original_sg_symbol_H-M      'P m 3'
_cod_original_formula_sum
'Ce11.4 La5.82 Nd3.18 Pr1.56 Sm.36 Gd.24 Ca4.68 Sr1.02 Cs6 K2.22 Si70 O203.11 F6.76 H46.02'
_cod_database_code               9016620
Georgerobinsonite, Pb4(CrO4)2(OH)2FCl, a new chromate mineral from the Mammoth-St. Anthony mine, Tiger, Pinal County, Arizona: description and crystal structure
Cooper, M. A.; Ball, N. A.; Hawthorne, F. C.; Paar, W. H.; Roberts, A. C.; Moffatt, E.; The Canadian Mineralogist 49 (2011) 865–876; doi:10.3749/canmin.49.3.865

data_9016621
_publ_section_title
;
 Georgerobinsonite, Pb4(CrO4)2(OH)2FCl, a new chromate mineral from the
 Mammoth-St. Anthony mine, Tiger, Pinal County, Arizona: description and crystal structure
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              865
_journal_page_last               876
_journal_paper_doi               10.3749/canmin.49.3.865
_journal_volume                  49
_journal_year                    2011
_chemical_compound_source
'Mammoth-St. Anthony mine, Tiger, Pinal County, Arizona, USA'
_chemical_formula_sum            'Cl Cr2 F H2 O10 Pb4'
_chemical_name_mineral           Georgerobinsonite
_space_group_IT_number           59
_symmetry_space_group_name_Hall  '-P 2ab 2a'
_symmetry_space_group_name_H-M   'P m m n :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.6256
_cell_length_b                   11.6081
_cell_length_c                   6.8961
_cell_volume                     610.434
_database_code_amcsd             0018387
_exptl_crystal_density_diffrn    6.253
_cod_original_sg_symbol_H-M      'P m m n'
_cod_original_formula_sum        'Pb4 Cr2 Cl F O10 H2'
_cod_database_code               9016621
The crystal structure of ammonium hexachloroplumbate ((N H4)2 PbCl6) _cod_database_code 1010608
Wyckoff, R.; American Journal of Science 12 (1926) 503–509; doi:

data_9016622
_publ_section_title
;
 The crystal structure of ammonium hexachloroplumbate ((N H4)2 PbCl6)
 _cod_database_code 1010608
;
_journal_name_full               'American Journal of Science'
_journal_page_first              503
_journal_page_last               509
_journal_volume                  12
_journal_year                    1926
_chemical_formula_sum            'Cl6 N2 Pb'
_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                   10.14
_cell_length_b                   10.14
_cell_length_c                   10.14
_cell_formula_units_Z            4
_cell_volume                     1042.591
_database_code_amcsd             0017491
_exptl_crystal_density_diffrn    2.854
_cod_duplicate_entry             1010608
_cod_original_sg_symbol_H-M      'F m 3 m'
_cod_original_formula_sum        'Pb N2 Cl6'
_cod_database_code               9016622
_amcsd_formula_title             'Cl6 H8 N2 Pb'
Fe-Mn cation ordering in fayalite-tephroite (FexMn1-x)2SiO4 olivines: A neutron diffraction study
Redfern, S. A. T.; Knight, K. S.; Henderson, C. M. B.; Wood, B. J.; Mineralogical Magazine 62 (1998) 607–615; doi:10.1180/002646198548007

data_9016623
_publ_section_title
;
 Fe-Mn cation ordering in fayalite-tephroite (FexMn1-x)2SiO4 olivines:
 A neutron diffraction study
;
_journal_name_full               'Mineralogical Magazine'
_journal_page_first              607
_journal_page_last               615
_journal_paper_doi               10.1180/002646198548007
_journal_volume                  62
_journal_year                    1998
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Fe Mn O4 Si'
_chemical_name_mineral           Tephroite
_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                   4.86184
_cell_length_b                   10.58358
_cell_length_c                   6.16950
_cell_formula_units_Z            4
_cell_volume                     317.456
_database_code_amcsd             0019697
_exptl_crystal_density_diffrn    4.245
_cod_original_formula_sum        '(Mn Fe) Si O4'
_cod_database_code               9016623
_cod_duplicate_entry 9015640
Structures of the ferroelectric phases of barium titanate Note: T = 100 K
Kwei, G. H.; Lawson, A. C.; Billinge, S. J. L.; Cheong, S. W.; Journal of Physical Chemistry 97 (1993) 2368–2377; doi:10.1021/j100112a043

data_9016624
_publ_section_title
;
 Structures of the ferroelectric phases of barium titanate
 Note: T = 100 K
;
_journal_name_full               'Journal of Physical Chemistry'
_journal_page_first              2368
_journal_page_last               2377
_journal_paper_doi               10.1021/j100112a043
_journal_volume                  97
_journal_year                    1993
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Ba O3 Ti'
_space_group_IT_number           160
_symmetry_space_group_name_Hall  'P 3* -2'
_symmetry_space_group_name_H-M   'R 3 m :R'
_cell_angle_alpha                89.836
_cell_angle_beta                 89.836
_cell_angle_gamma                89.836
_cell_length_a                   4.0042
_cell_length_b                   4.0042
_cell_length_c                   4.0042
_cell_formula_units_Z            1
_cell_volume                     64.201
_database_code_amcsd             0018587
_exptl_crystal_density_diffrn    6.032
_cod_original_sg_symbol_H-M      'R 3 m'
_cod_original_formula_sum        'Ba Ti O3'
_cod_database_code               9016624
_amcsd_formula_title             BaTiO3
Compressibility and thermal expansion of hydrous ringwoodite with 2.5(3) wt% H2O Note: at room T after heating to T = 635 K, split Si model
Ye, Y.; Brown, D. A.; Smyth, J. R.; Panero, W. R.; Jacobsen, S. D.; Chang, Y. Y.; Townsend, J. P.; Thomas, S. M.; Hauri, E. H.; Dera, P.; Frost, D. J.; American Mineralogist 97 (2012) 573–582; doi:10.2138/am.2012.4010

data_9016625
_publ_section_title
;
 Compressibility and thermal expansion of hydrous ringwoodite with 2.5(3) wt% H2O
 Note: at room T after heating to T = 635 K, split Si model
;
_journal_name_full               'American Mineralogist'
_journal_page_first              573
_journal_page_last               582
_journal_paper_doi               10.2138/am.2012.4010
_journal_volume                  97
_journal_year                    2012
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Mg1.88 O4 Si0.97'
_chemical_name_mineral           Ringwoodite
_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                   8.0947
_cell_length_b                   8.0947
_cell_length_c                   8.0947
_cell_formula_units_Z            8
_cell_volume                     530.398
_database_code_amcsd             0018840
_exptl_crystal_density_diffrn    3.430
_cod_original_sg_symbol_H-M      'F d 3 m'
_cod_original_formula_sum        'Mg1.88 Si.97 O4'
_cod_database_code               9016625
The crystal structure of ferric ammonium sulfate trihydrate, FeNH4(SO4)2*3H2O Note: y-coordinate of O10 altered to reproduce reported bond lengths
Palmer, K. J.; Wong, R. Y.; Lee, K. S.; Acta Crystallographica, Section B 28 (1972) 236–241; doi:10.1107/S0567740872002122

data_9016626
_publ_section_title
;
 The crystal structure of ferric ammonium sulfate trihydrate, FeNH4(SO4)2*3H2O
 Note: y-coordinate of O10 altered to reproduce reported bond lengths
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              236
_journal_page_last               241
_journal_paper_doi               10.1107/S0567740872002122
_journal_volume                  28
_journal_year                    1972
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Fe H10 N O11 S2'
_chemical_name_mineral           Pyracmonite
_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                 94.95
_cell_angle_gamma                90
_cell_length_a                   9.982
_cell_length_b                   10.156
_cell_length_c                   9.504
_cell_formula_units_Z            4
_cell_volume                     959.895
_database_code_amcsd             0009422
_exptl_crystal_density_diffrn    2.215
_cod_original_formula_sum        'Fe S2 O11 N H10'
_cod_database_code               9016626
On the crystal and magnetic ordering structures of clinoatacamite, gamma-Cu2(OD)3Cl, a proposed valence bond solid
Wills, A. S.; Henry, J. Y.; Journal of Physics: Condensed Matter 20 (2008) 472206–472208; doi:10.1088/0953-8984/20/47/472206

data_9016627
_publ_section_title
;
 On the crystal and magnetic ordering structures of clinoatacamite,
 gamma-Cu2(OD)3Cl, a proposed valence bond solid
;
_journal_name_full               'Journal of Physics: Condensed Matter'
_journal_page_first              472206
_journal_page_last               472208
_journal_paper_doi               10.1088/0953-8984/20/47/472206
_journal_volume                  20
_journal_year                    2008
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Cl Cu2 D3 O3'
_chemical_name_mineral           Clinoatacamite
_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                 99.8394
_cell_angle_gamma                90
_cell_length_a                   6.15175
_cell_length_b                   6.81606
_cell_length_c                   9.10541
_cell_formula_units_Z            4
_cell_volume                     376.180
_database_code_amcsd             0017751
_exptl_crystal_density_diffrn    3.824
_cod_original_formula_sum        'Cu2 O3 D3 Cl'
_cod_database_code               9016627
The effect of oxygen vacancies and aluminium substitution on the high-pressure properties of brownmillerite-structured Ca2Fe2-xAlxO5 Note: x = 0.0 Note: P = 3.863 GPa
Vanpeteghem, C. B.; Angel, R. J.; Zhao, J.; Ross, N. L.; Redhammer, G. J.; Seifert, F.; Physics and Chemistry of Minerals 35 (2008) 493–504; doi:10.1007/s00269-008-0244-4

data_9016628
_publ_section_title
;
 The effect of oxygen vacancies and aluminium substitution on the
 high-pressure properties of brownmillerite-structured Ca2Fe2-xAlxO5
 Note: x = 0.0
 Note: P = 3.863 GPa
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              493
_journal_page_last               504
_journal_paper_doi               10.1007/s00269-008-0244-4
_journal_volume                  35
_journal_year                    2008
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Ca2 Fe2 O5'
_chemical_name_mineral           Brownmillerite
_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                   5.3744
_cell_length_b                   14.6175
_cell_length_c                   5.5526
_cell_formula_units_Z            4
_cell_volume                     436.214
_database_code_amcsd             0017761
_exptl_crystal_density_diffrn    4.139
_cod_database_code               9016628
Crystal structure of a new mineral ponomarevite, K4Cu4OCl10
Semenova, T. F.; Rozhdestvenskaya, I. V.; Filatov, S. K.; Verasova, L. P.; Doklady Akademii Nauk SSSR 304 (1989) 427–430; doi:

data_9016629
_publ_section_title
;
 Crystal structure of a new mineral ponomarevite, K4Cu4OCl10
;
_journal_name_full               'Doklady Akademii Nauk SSSR'
_journal_page_first              427
_journal_page_last               430
_journal_volume                  304
_journal_year                    1989
_chemical_compound_source
'the main Tolbachik fissure eruption (1975-76), Kamchatka'
_chemical_formula_sum            'Cl10 Cu4 K4 O'
_chemical_name_mineral           Ponomarevite
_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                 104.79
_cell_angle_gamma                90
_cell_length_a                   14.740
_cell_length_b                   14.900
_cell_length_c                   8.948
_cell_formula_units_Z            4
_cell_volume                     1900.102
_database_code_amcsd             0012479
_exptl_crystal_density_diffrn    2.730
_cod_original_formula_sum        'Cu4 K4 Cl10 O'
_cod_database_code               9016629
Structure cristalline des composes du type N H4 M(II) P O4 (H2 O) _cod_database_code 1007079
Tranqui, D.; Durif, A.; Guitel, J.; Averbuch-Pouchot M; Bulletin de la Societe Chimique de France 1968 (1968) 1759–1760; doi:

data_9016630
_publ_section_title
;
 Structure cristalline des composes du type N H4 M(II) P O4 (H2 O)
 _cod_database_code 1007079
;
_journal_name_full               'Bulletin de la Societe Chimique de France'
_journal_page_first              1759
_journal_page_last               1760
_journal_volume                  1968
_journal_year                    1968
_chemical_formula_sum            'Co N O5 P'
_space_group_IT_number           31
_symmetry_space_group_name_Hall  'P 2ac -2'
_symmetry_space_group_name_H-M   'P m n 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   5.55
_cell_length_b                   8.85
_cell_length_c                   4.805
_cell_formula_units_Z            2
_cell_volume                     236.010
_database_code_amcsd             0012099
_exptl_crystal_density_diffrn    2.588
_cod_duplicate_entry             1007079
_cod_original_formula_sum        'N Co P O5'
_cod_database_code               9016630
_amcsd_formula_title             'Co H6 N O5 P'
Structural changes induced by cation ordering in ferrotapiolite Note: Crystal Kim23_q1, treated at 750 C for 130 min
Zema, M.; Tarantino, S. C.; Giorgiani, A.; Mineralogical Magazine 70 (2006) 319–328; doi:10.1180/0026461067030335

data_9016631
_publ_section_title
;
 Structural changes induced by cation ordering in ferrotapiolite
 Note: Crystal Kim23_q1, treated at 750 C for 130 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            'Fe Nb0.13 O6 Ta1.87'
_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                   4.7538
_cell_length_b                   4.7538
_cell_length_c                   9.2193
_cell_formula_units_Z            2
_cell_volume                     208.343
_database_code_amcsd             0018720
_exptl_crystal_density_diffrn    8.007
_cod_original_formula_sum        'Fe Ta1.87 Nb.13 O6'
_cod_database_code               9016631
The effect of oxo-component on the high-pressure behavior of amphiboles Sample: FR12 P = 6.35 GPa
Comopdi, P.; Boffa Ballaran, T.; Zanazzi, P. F.; Capalbo, C.; Zanetti, A.; Nazzareni, S.; American Mineralogist 95 (2010) 1042–1051; doi:10.2138/am.2010.3429

data_9016632
_publ_section_title
;
 The effect of oxo-component on the high-pressure behavior of amphiboles
 Sample: FR12 P = 6.35 GPa
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1042
_journal_page_last               1051
_journal_paper_doi               10.2138/am.2010.3429
_journal_volume                  95
_journal_year                    2010
_chemical_compound_source
'an alkaline basalt of the Massif Central, France'
_chemical_formula_sum            'Ca1.78 Fe1.72 H2 Mg3.5 Na1.06 O24 Si8'
_chemical_name_mineral           Kaersutite
_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                 106.18
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.620
_cell_length_b                   17.717
_cell_length_c                   5.216
_cell_volume                     853.790
_database_code_amcsd             0005066
_exptl_crystal_density_diffrn    3.452
_cod_original_formula_sum        'Si8 Fe1.72 Mg3.5 Ca1.78 Na1.06 O24 H2'
_cod_database_code               9016632
The structure of the magnesium hydroxide sulfate hydrate MgSO4.1/3Mg(OH)2.1/3H2O
Keefer, K. D.; Hochella, Jr, M. F.; de Jong, B. H. W. S.; Acta Crystallographica, Section B 37 (1981) 1003–1006; doi:10.1107/S0567740881004949

data_9016633
_publ_section_title
;
 The structure of the magnesium hydroxide sulfate hydrate MgSO4.1/3Mg(OH)2.1/3H2O
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              1003
_journal_page_last               1006
_journal_paper_doi               10.1107/S0567740881004949
_journal_volume                  37
_journal_year                    1981
_chemical_compound_source        Synthetic
_chemical_formula_sum            'H1.333 Mg1.333 O5 S'
_chemical_name_mineral           Caminite
_space_group_IT_number           141
_symmetry_space_group_name_Hall  '-I 4bd 2'
_symmetry_space_group_name_H-M   'I 41/a m d :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.242
_cell_length_b                   5.242
_cell_length_c                   12.995
_cell_volume                     357.084
_database_code_amcsd             0018250
_exptl_crystal_density_diffrn    2.712
_cod_depositor_comments
;
         Z inserted to be consistent with given formula
                                          miguel
;
_cod_original_sg_symbol_H-M      'I 41/a m d'
_cod_original_formula_sum        'Mg1.333 S O5 H1.333'
_cod_database_code               9016633