LMucko/crystallography-open-database huggingface dataset:
The multiple structures of vaterite
Demichelis, R.; Raiteri, P.; Gale, J. D.; Dovesi, R.; Crystal Growth & Design 13 (2013) 2247–2251; doi:

data_9017414
_publ_section_title
;
 The multiple structures of vaterite
;
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              2247
_journal_page_last               2251
_journal_volume                  13
_journal_year                    2013
_chemical_compound_source        theoretical
_chemical_formula_sum            'C Ca O3'
_chemical_name_mineral           Vaterite
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_symmetry_space_group_name_H-M   'C 1 2 1'
_cell_angle_alpha                90
_cell_angle_beta                 115.16
_cell_angle_gamma                90
_cell_length_a                   12.245
_cell_length_b                   7.197
_cell_length_c                   9.305
_cell_formula_units_Z            12
_cell_volume                     742.224
_database_code_amcsd             0019867
_exptl_crystal_density_diffrn    2.687
_cod_data_source_file            inputs/fixed/downloads/14/14773.cif
_cod_data_source_block           14773
_cod_original_formula_sum        'Ca C O3'
_cod_database_code               9017414
The multiple structures of vaterite
Demichelis, R.; Raiteri, P.; Gale, J. D.; Dovesi, R.; Crystal Growth & Design 13 (2013) 2247–2251; doi:

data_9017415
_publ_section_title
;
 The multiple structures of vaterite
;
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              2247
_journal_page_last               2251
_journal_volume                  13
_journal_year                    2013
_chemical_compound_source        theoretical
_chemical_formula_sum            'C Ca O3'
_chemical_name_mineral           Vaterite
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_symmetry_space_group_name_H-M   'C 1 c 1'
_cell_angle_alpha                90
_cell_angle_beta                 115.48
_cell_angle_gamma                90
_cell_length_a                   12.281
_cell_length_b                   7.142
_cell_length_c                   9.371
_cell_formula_units_Z            12
_cell_volume                     741.993
_database_code_amcsd             0019868
_exptl_crystal_density_diffrn    2.688
_cod_data_source_file            inputs/fixed/downloads/14/14774.cif
_cod_data_source_block           14774
_cod_original_formula_sum        'Ca C O3'
_cod_database_code               9017415
Crystal structure and microtwinning of a calcium-rich analogue of labuntsovite
Rastsvetaeva, R. K.; Pekov, I. V.; Nekrasov, Y. V.; Crystallography Reports 46 (2001) 365–367; doi:

data_9017416
_publ_section_title
;
 Crystal structure and microtwinning of a calcium-rich analogue of labuntsovite
;
_journal_name_full               'Crystallography Reports'
_journal_page_first              365
_journal_page_last               367
_journal_volume                  46
_journal_year                    2001
_chemical_compound_source
'Khibiny alkaline massif, Kola peninsula, Russia'
_chemical_formula_sum
'Ba0.1 Ca0.6 H9.8 K1.55 Mn0.89 Nb0.1 O32.9 Si8 Ti3.9'
_chemical_name_mineral           Gutkovaite-Mn
_space_group_IT_number           8
_space_group_name_Hall           'C -2y'
_space_group_name_H-M_alt        'C 1 m 1'
_symmetry_space_group_name_H-M   'C 1 m 1'
_cell_angle_alpha                90
_cell_angle_beta                 117.36
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.365
_cell_length_b                   13.887
_cell_length_c                   7.814
_cell_volume                     1384.418
_database_code_amcsd             0020185
_exptl_crystal_density_diffrn    2.649
_cod_data_source_file            inputs/fixed/downloads/14/14827.cif
_cod_data_source_block           14827
_cod_original_formula_sum
'K1.55 Ca.6 Mn.89 Ti3.9 Nb.1 Si8 O32.9 Ba.1 H9.8'
_cod_database_code               9017416
Crystal structure of lepidocrocite FeO(OH) from the electron-diffractometry data
Zhukhlistov, A. P.; Crystallography Reports 46 (2001) 730–733; doi:

data_9017417
_publ_section_title
;
 Crystal structure of lepidocrocite FeO(OH) from the electron-diffractometry data
;
_journal_name_full               'Crystallography Reports'
_journal_page_first              730
_journal_page_last               733
_journal_volume                  46
_journal_year                    2001
_chemical_compound_source        'natural but not given'
_chemical_formula_sum            'Fe H O2'
_chemical_name_mineral           Lepidocrocite
_space_group_IT_number           63
_space_group_name_Hall           '-C 2c 2'
_space_group_name_H-M_alt        'C m c m'
_symmetry_space_group_name_H-M   'C m c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   3.072
_cell_length_b                   12.516
_cell_length_c                   3.873
_cell_formula_units_Z            4
_cell_volume                     148.914
_database_code_amcsd             0020690
_exptl_crystal_density_diffrn    3.963
_cod_data_source_file            inputs/fixed/downloads/14/14828.cif
_cod_data_source_block           14828
_cod_original_formula_sum        'Fe O2 H'
_cod_database_code               9017417
Synthesis and crystal structure of new carbonate NaPb2(CO3)2(OH)
Belokoneva, E. L.; Al'-Ama A G; Dimitrova, O. V.; Kurazhkovskaya, V. S.; Stefanovich, S. Y.; Crystallography Reports 47 (2002) 217–222; doi:

data_9017418
_publ_section_title
;
 Synthesis and crystal structure of new carbonate NaPb2(CO3)2(OH)
;
_journal_name_full               'Crystallography Reports'
_journal_page_first              217
_journal_page_last               222
_journal_volume                  47
_journal_year                    2002
_chemical_compound_source        Synthetic
_chemical_formula_sum            'C2 H Na O7 Pb2'
_chemical_name_mineral           Abellaite
_space_group_IT_number           159
_space_group_name_Hall           'P 3 -2c'
_space_group_name_H-M_alt        'P 3 1 c'
_symmetry_space_group_name_H-M   'P 3 1 c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   5.268
_cell_length_b                   5.268
_cell_length_c                   13.48
_cell_volume                     323.975
_database_code_amcsd             0020513
_exptl_crystal_density_diffrn    5.888
_cod_data_source_file            inputs/fixed/downloads/14/14835.cif
_cod_data_source_block           14835
_cod_original_formula_sum        'Na Pb2 C2 (O7 H)'
_cod_database_code               9017418
Synthesis and crystal structure of low ferrialuminosilicate sanidine
Lebedeva, Y. S.; Pushcharovsky, D. Y.; Pasero, M.; Merlino, S.; Kashaev, A. A.; Taroev, V. K.; Goettlicher, J.; Kroll, H.; Pentinghaus, H.; Suvorova, L. F.; Wulf-Bernodat H; Lashkevich, V. V.; Crystallography Reports 48 (2003) 919–924; doi:

data_9017419
_publ_section_title
;
 Synthesis and crystal structure of low ferrialuminosilicate sanidine
;
_journal_name_full               'Crystallography Reports'
_journal_page_first              919
_journal_page_last               924
_journal_volume                  48
_journal_year                    2003
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Al0.49 Fe0.5 K0.99 O8 Si3.01'
_chemical_name_mineral           Sanidine
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 116.02
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.655
_cell_length_b                   13.101
_cell_length_c                   7.250
_cell_volume                     738.747
_database_code_amcsd             0020221
_exptl_crystal_density_diffrn    2.629
_cod_data_source_file            inputs/fixed/downloads/14/14848.cif
_cod_data_source_block           14848
_cod_original_formula_sum        'K.99 Si3.01 Fe.5 Al.49 O8'
_cod_database_code               9017419
Refinement of the crystal structure of Zn-containing greifensteinite
Barinova, A. V.; Rastsvetaeva, R. K.; Chukanov, N. V.; Pietraszko, A.; Crystallography Reports 49 (2004) 942–945; doi:

data_9017420
_publ_section_title
;
 Refinement of the crystal structure of Zn-containing greifensteinite
;
_journal_name_full               'Crystallography Reports'
_journal_page_first              942
_journal_page_last               945
_journal_volume                  49
_journal_year                    2004
_chemical_compound_source        'Pirineus mine, Minas Gerais, Brazil'
_chemical_formula_sum
'Al0.14 Be2 Ca Fe1.176 H8 Mg0.096 Mn0.57 O17 P3 Zn0.36'
_chemical_name_mineral           Greifensteinite
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 95.09
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.941
_cell_length_b                   11.877
_cell_length_c                   6.625
_cell_volume                     1249.373
_database_code_amcsd             0019974
_exptl_crystal_density_diffrn    2.965
_cod_data_source_file            inputs/fixed/downloads/14/14850.cif
_cod_data_source_block           14850
_cod_original_formula_sum
'Ca Mn.57 Fe1.176 Zn.36 Mg.096 Al.14 P3 Be2 O17 H8'
_cod_database_code               9017420
Crystal structure and nonlinear optical properties of the K2UO2(SO4)2*2H2O compound at 293 K
Alekseev, E. V.; Suleimanov, E. V.; Chuprunov, E. V.; Marychev, M. O.; Ivanov, V. A.; Fukin, G. K.; Crystallography Reports 51 (2006) 29–33; doi:

data_9017421
_publ_section_title
;
 Crystal structure and nonlinear optical properties of the K2UO2(SO4)2*2H2O
 compound at 293 K
;
_journal_name_full               'Crystallography Reports'
_journal_page_first              29
_journal_page_last               33
_journal_volume                  51
_journal_year                    2006
_chemical_compound_source        Synthetic
_chemical_formula_sum            'H4 K2 O12 S2 U'
_chemical_name_mineral           Geschieberite
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_symmetry_space_group_name_H-M   'P n a 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.773
_cell_length_b                   7.288
_cell_length_c                   11.556
_cell_volume                     1159.964
_database_code_amcsd             0020465
_exptl_crystal_density_diffrn    3.300
_cod_data_source_file            inputs/fixed/downloads/14/14859.cif
_cod_data_source_block           14859
_cod_original_formula_sum        'K2 U S2 O12 H4'
_cod_database_code               9017421
Crystal structures of oxalate-bearing cancrinite with an unusual arrangement of CO3 groups and sulfate-rich davyne Note: Enraf Nonius diffractometer
Rozenberg, K. A.; Rastsvetaeva, R. K.; Chukanov, N. V.; Crystallography Reports 54 (2009) 793–799; doi:

data_9017422
_publ_section_title
;
 Crystal structures of oxalate-bearing cancrinite with an unusual
 arrangement of CO3 groups and sulfate-rich davyne
 Note: Enraf Nonius diffractometer
;
_journal_name_full               'Crystallography Reports'
_journal_page_first              793
_journal_page_last               799
_journal_volume                  54
_journal_year                    2009
_chemical_compound_source        'Kovdor massif, Kola Peninsula, Russia'
_chemical_formula_sum            'C0.5 H1.5 Al3 Ca0.03 K0.18 Na3.53 O14.25 Si3'
_chemical_name_mineral           Cancrinite
_space_group_IT_number           173
_space_group_name_Hall           'P 6c'
_space_group_name_H-M_alt        'P 63'
_symmetry_space_group_name_H-M   'P 63'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   12.688
_cell_length_b                   12.688
_cell_length_c                   5.189
_cell_volume                     723.437
_database_code_amcsd             0012418
_exptl_crystal_density_diffrn    2.250
_cod_data_source_file            inputs/fixed/downloads/14/14888.cif
_cod_data_source_block           14888
_cod_original_formula_sum        'Na3.53 K.18 Ca.03 Si3 Al3 O14.25 C.5 H1.5'
_cod_database_code               9017422
_cod_duplicate_entry 9013987
Crystal structures of oxalate-bearing cancrinite with an unusual arrangement of CO3 groups and sulfate-rich davyne Note: Bruker SMART CCD diffractometer
Rozenberg, K. A.; Rastsvetaeva, R. K.; Chukanov, N. V.; Crystallography Reports 54 (2009) 793–799; doi:

data_9017423
_publ_section_title
;
 Crystal structures of oxalate-bearing cancrinite with an unusual
 arrangement of CO3 groups and sulfate-rich davyne
 Note: Bruker SMART CCD diffractometer
;
_journal_name_full               'Crystallography Reports'
_journal_page_first              793
_journal_page_last               799
_journal_volume                  54
_journal_year                    2009
_chemical_compound_source        'Kovdor massif, Kola Peninsula, Russia'
_chemical_formula_sum            'C0.5 H1.5 Al3 Ca0.04 K0.15 Na3.58 O14.25 Si3'
_chemical_name_mineral           Cancrinite
_space_group_IT_number           173
_space_group_name_Hall           'P 6c'
_space_group_name_H-M_alt        'P 63'
_symmetry_space_group_name_H-M   'P 63'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   12.688
_cell_length_b                   12.688
_cell_length_c                   5.189
_cell_volume                     723.437
_database_code_amcsd             0012419
_exptl_crystal_density_diffrn    2.252
_cod_data_source_file            inputs/fixed/downloads/14/14889.cif
_cod_data_source_block           14889
_cod_original_formula_sum        'Si3 Al3 O14.25 Na3.58 Ca.04 K.15 C.5 H1.5'
_cod_database_code               9017423
_cod_duplicate_entry 9013988
Crystal structure of larnite beta-Ca2SiO4 and specific features of polymorphic transitions in dicalcium orthosilicate
Yamnova, N. A.; Zubkova, N. V.; Eremin, N. N.; Zadov, A. E.; Gazeev, V. M.; Crystallography Reports 56 (2011) 210–220; doi:

data_9017424
_publ_section_title
;
 Crystal structure of larnite beta-Ca2SiO4 and specific features
 of polymorphic transitions in dicalcium orthosilicate
;
_journal_name_full               'Crystallography Reports'
_journal_page_first              210
_journal_page_last               220
_journal_volume                  56
_journal_year                    2011
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Ca2 O4 Si'
_chemical_name_mineral           Larnite
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 94.513
_cell_angle_gamma                90
_cell_length_a                   5.5051
_cell_length_b                   6.7551
_cell_length_c                   9.3108
_cell_formula_units_Z            4
_cell_volume                     345.172
_database_code_amcsd             0020214
_exptl_crystal_density_diffrn    3.314
_cod_data_source_file            inputs/fixed/downloads/14/14893.cif
_cod_data_source_block           14893
_cod_original_formula_sum        'Ca2 Si O4'
_cod_database_code               9017424
Crystal structure of a new mineral lahnsteinite Zn4(SO4)(OH)6*3H2O
Rastsvetaeva, R. K.; Aksenov, S. M.; Chukanov, N. V.; Verin, I. A.; Crystallography Reports 57 (2012) 737–741; doi:

data_9017425
_publ_section_title
;
 Crystal structure of a new mineral lahnsteinite Zn4(SO4)(OH)6*3H2O
;
_journal_name_full               'Crystallography Reports'
_journal_page_first              737
_journal_page_last               741
_journal_volume                  57
_journal_year                    2012
_chemical_compound_source
'Friedrichssegen deposit, Rhineland-Palatinate, Germany'
_chemical_formula_sum            'H12 O13 S Zn4'
_chemical_name_mineral           Lahnsteinite
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_symmetry_space_group_name_H-M   'P 1'
_cell_angle_alpha                89.71
_cell_angle_beta                 90.05
_cell_angle_gamma                90.13
_cell_formula_units_Z            8
_cell_length_a                   8.312
_cell_length_b                   14.545
_cell_length_c                   18.504
_cell_volume                     2237.062
_database_code_amcsd             0020053
_exptl_crystal_density_diffrn    3.051
_cod_data_source_file            inputs/fixed/downloads/14/14897.cif
_cod_data_source_block           14897
_cod_original_formula_sum        'Zn4 S O13 H12'
_cod_database_code               9017425
Specific features of cation distribution in the crystal structure of mariinskite BeCr2O4 (derivative of olivine-type structure) Note: Sample 1
Yamnova, N. A.; Aksenov, S. M.; Pautov, L. A.; Popov, M. P.; Erokhin, Y. V.; Crystallography Reports 59 (2014) 30–35; doi:

data_9017426
_publ_section_title
;
 Specific features of cation distribution in the crystal structure
 of mariinskite BeCr2O4 (derivative of olivine-type structure)
 Note: Sample 1
;
_journal_name_full               'Crystallography Reports'
_journal_page_first              30
_journal_page_last               35
_journal_volume                  59
_journal_year                    2014
_chemical_compound_source        'Mariinskoe deposit (Middle Urals, Russia)'
_chemical_formula_sum            'Al0.32 Be0.45 Cr0.71 O2'
_chemical_name_mineral           Mariinskite
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab (x-1/4,y+1/4,z)'
_space_group_name_H-M_alt        'P 21 21 21 (a+1/4,b-1/4,c)'
_symmetry_space_group_name_H-M   'P 21 21 21 (a+1/4,b-1/4,c)'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   4.487
_cell_length_b                   5.629
_cell_length_c                   9.732
_cell_formula_units_Z            8
_cell_volume                     245.804
_database_code_amcsd             0020027
_exptl_crystal_density_diffrn    4.410
_cod_data_source_file            inputs/fixed/downloads/14/14898.cif
_cod_data_source_block           14898
_cod_original_sg_symbol_H-M      'P 21 21 21'
_cod_original_formula_sum        'Al.32 Cr.71 Be.45 O2'
_cod_database_code               9017426
Specific features of cation distribution in the crystal structure of mariinskite BeCr2O4 (derivative of olivine-type structure) Note: Sample 2
Yamnova, N. A.; Aksenov, S. M.; Pautov, L. A.; Popov, M. P.; Erokhin, Y. V.; Crystallography Reports 59 (2014) 30–35; doi:

data_9017427
_publ_section_title
;
 Specific features of cation distribution in the crystal structure
 of mariinskite BeCr2O4 (derivative of olivine-type structure)
 Note: Sample 2
;
_journal_name_full               'Crystallography Reports'
_journal_page_first              30
_journal_page_last               35
_journal_volume                  59
_journal_year                    2014
_chemical_compound_source        'Mariinskoe deposit (Middle Urals, Russia)'
_chemical_formula_sum            'Al0.37 Be0.45 Cr0.66 O2'
_chemical_name_mineral           Mariinskite
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab (x-1/4,y+1/4,z)'
_space_group_name_H-M_alt        'P 21 21 21 (a+1/4,b-1/4,c)'
_symmetry_space_group_name_H-M   'P 21 21 21 (a+1/4,b-1/4,c)'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   4.478
_cell_length_b                   5.620
_cell_length_c                   9.746
_cell_formula_units_Z            8
_cell_volume                     245.271
_database_code_amcsd             0020028
_exptl_crystal_density_diffrn    4.352
_cod_data_source_file            inputs/fixed/downloads/14/14899.cif
_cod_data_source_block           14899
_cod_original_sg_symbol_H-M      'P 21 21 21'
_cod_original_formula_sum        'Al.37 Cr.66 Be.45 O2'
_cod_database_code               9017427
The structure of ferroselite, FeSe2, at pressures up to 46 GPa and temperatures down to 50 K: A single-crystal micro-diffraction analysis Note: P = 0.0 GPa
Lavina, B.; Downs, R. T.; Sinogeikin, S.; Crystals 8 (2018) –289; doi:10.3390/cryst8070289

data_9017428
_publ_section_title
;
 The structure of ferroselite, FeSe2, at pressures up to 46 GPa
 and temperatures down to 50 K: A single-crystal micro-diffraction analysis
 Note: P = 0.0 GPa
;
_journal_name_full               Crystals
_journal_page_last               289
_journal_paper_doi               10.3390/cryst8070289
_journal_volume                  8
_journal_year                    2018
_chemical_compound_source
'Paradox Valley, Uravan District, Montrose County, Colorado, USA'
_chemical_formula_sum            'Fe Se2'
_chemical_name_mineral           Ferroselite
_space_group_IT_number           58
_space_group_name_Hall           '-P 2 2n'
_space_group_name_H-M_alt        'P n n m'
_symmetry_space_group_name_H-M   'P n n m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   4.804
_cell_length_b                   5.781
_cell_length_c                   3.5817
_cell_formula_units_Z            2
_cell_volume                     99.471
_database_code_amcsd             0020709
_diffrn_ambient_pressure         0
_exptl_crystal_density_diffrn    7.137
_cod_data_source_file            inputs/fixed/downloads/14/14900.cif
_cod_data_source_block           14900
_cod_database_code               9017428
The structure of ferroselite, FeSe2, at pressures up to 46 GPa and temperatures down to 50 K: A single-crystal micro-diffraction analysis Note: P = 1.7 GPa
Lavina, B.; Downs, R. T.; Sinogeikin, S.; Crystals 8 (2018) –289; doi:10.3390/cryst8070289

data_9017429
_publ_section_title
;
 The structure of ferroselite, FeSe2, at pressures up to 46 GPa
 and temperatures down to 50 K: A single-crystal micro-diffraction analysis
 Note: P = 1.7 GPa
;
_journal_name_full               Crystals
_journal_page_last               289
_journal_paper_doi               10.3390/cryst8070289
_journal_volume                  8
_journal_year                    2018
_chemical_compound_source
'Paradox Valley, Uravan District, Montrose County, Colorado, USA'
_chemical_formula_sum            'Fe Se2'
_chemical_name_mineral           Ferroselite
_space_group_IT_number           58
_space_group_name_Hall           '-P 2 2n'
_space_group_name_H-M_alt        'P n n m'
_symmetry_space_group_name_H-M   'P n n m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   4.771
_cell_length_b                   5.756
_cell_length_c                   3.5663
_cell_formula_units_Z            2
_cell_volume                     97.937
_database_code_amcsd             0020710
_diffrn_ambient_pressure         1.7e+06
_exptl_crystal_density_diffrn    7.249
_cod_data_source_file            inputs/fixed/downloads/14/14901.cif
_cod_data_source_block           14901
_cod_database_code               9017429