LMucko/crystallography-open-database huggingface dataset:
The atomic arrangement of iron-bearing apatite
Hughes, J. M.; Fransolet, A. M.; Schreyer, W.; Neues Jahrbuch fur Mineralogie, Monatshefte 1993 (1993) 504–510; doi:

data_9017795
_publ_section_title
;
 The atomic arrangement of iron-bearing apatite
;
_journal_name_full               'Neues Jahrbuch fur Mineralogie, Monatshefte'
_journal_page_first              504
_journal_page_last               510
_journal_volume                  1993
_journal_year                    1993
_chemical_compound_source        'Northampton Block, Western Australia'
_chemical_formula_sum            'Ca4.9 Cl0.15 F0.75 Fe0.099 H0.1 O12.1 P3'
_chemical_name_mineral           Fluorapatite
_space_group_IT_number           11
_space_group_name_Hall           '-P 2c'
_space_group_name_H-M_alt        'P 1 1 21/m'
_symmetry_space_group_name_H-M   'P 1 1 21/m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                119.9508
_cell_formula_units_Z            2
_cell_length_a                   9.3916
_cell_length_b                   9.3962
_cell_length_c                   6.8458
_cell_volume                     523.434
_database_code_amcsd             0020482
_exptl_crystal_density_diffrn    3.224
_cod_data_source_file            inputs/fixed/downloads/19/19076.cif
_cod_data_source_block           19076
_cod_original_formula_sum        'Ca4.9 Fe.099 P3 O12.1 F.75 Cl.15 H.1'
_cod_database_code               9017795
Christofschaferite-(Ce), (Ce,La,Ca)4Mn2+(Ti,Fe3+)3(Fe3+,Fe2+,Ti)(Si2O7)2O8, a new chevkinite-group mineral from the Eifel area, Germany
Chukanov, N. V.; Aksenov, S. M.; Rastsvetaeva, R. K.; Belakovskiy, D. I.; Gottlicher, J.; Britvin, S. N.; Mockel, S.; New Data on Minerals. Moscow 47 (2012) 31–40; doi:

data_9017796
_publ_section_title
;
 Christofschaferite-(Ce), (Ce,La,Ca)4Mn2+(Ti,Fe3+)3(Fe3+,Fe2+,Ti)(Si2O7)2O8,
 a new chevkinite-group mineral from the Eifel area, Germany
;
_journal_name_full               'New Data on Minerals. Moscow'
_journal_page_first              31
_journal_page_last               40
_journal_volume                  47
_journal_year                    2012
_chemical_compound_source        'near Eifel, Germany'
_chemical_formula_sum
'Al0.02 Ca0.568 Ce1.7 Fe1.2 La1.48 Mg0.015 Mn0.76 Nb0.09 Nd0.168 O22 Pr0.04 Si4 Ti2.935'
_chemical_name_mineral           Christofschaferite-(Ce)
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 100.580
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.3722
_cell_length_b                   5.7434
_cell_length_c                   11.0862
_cell_volume                     836.966
_database_code_amcsd             0020048
_exptl_crystal_density_diffrn    4.838
_cod_data_source_file            inputs/fixed/downloads/19/19150.cif
_cod_data_source_block           19150
_cod_original_formula_sum
'Ce1.7 La1.48 Nd.168 Pr.04 Ca.568 Mn.76 Fe1.2 Ti2.935 Nb.09 Mg.015 Al.02 Si4 O22'
_cod_database_code               9017796
Kristallstrukturdaten der Wismutminerale Atelestit, Mixit und Pucherit Note: structure determined after the paper was published
Mereiter, K.; Preisinger, A.; Oesterreische Akademie der Wissenschaften, Mathematich-Naturwissenschaftliche Klasse, Sitzungsberichte 123 (1986) 79–81; doi:

data_9017797
_publ_section_title
;
 Kristallstrukturdaten der Wismutminerale Atelestit, Mixit und Pucherit
 Note: structure determined after the paper was published
;
_journal_name_full
'Oesterreische Akademie der Wissenschaften, Mathematich-Naturwissenschaftliche Klasse, Sitzungsberichte'
_journal_page_first              79
_journal_page_last               81
_journal_volume                  123
_journal_year                    1986
_chemical_compound_source        'Schneeberg, Sachsen, Germany'
_chemical_formula_sum            'As0.926 Bi2 H O6 P0.074'
_chemical_name_mineral           Atelestite
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 107.06
_cell_angle_gamma                90
_cell_length_a                   7.001
_cell_length_b                   7.432
_cell_length_c                   10.835
_cell_formula_units_Z            4
_cell_volume                     538.954
_database_code_amcsd             0020889
_exptl_crystal_density_diffrn    7.230
_cod_data_source_file            inputs/fixed/downloads/19/19187.cif
_cod_data_source_block           19187
_cod_original_formula_sum        'Bi2 (As.926 P.074) O6 H'
_cod_database_code               9017797
Struttura del Sanidino Note: Occupancies not provided, estimated using Kroll & Ribbe, 1983
Onorato, E.; Penta, M.; Sgarlata, F.; Periodico di Mineralogia 32 (1963) 1–34; doi:

data_9017798
_publ_section_title
;
 Struttura del Sanidino
 Note: Occupancies not provided, estimated using Kroll & Ribbe, 1983
;
_journal_name_full               'Periodico di Mineralogia'
_journal_page_first              1
_journal_page_last               34
_journal_volume                  32
_journal_year                    1963
_chemical_compound_source        'Alban Hills, Rome Province, Latium, Italy'
_chemical_formula_sum            'Al K O8 Si3'
_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                 115.98
_cell_angle_gamma                90
_cell_length_a                   8.48
_cell_length_b                   12.97
_cell_length_c                   7.18
_cell_formula_units_Z            4
_cell_volume                     709.895
_database_code_amcsd             0020562
_exptl_crystal_density_diffrn    2.604
_cod_data_source_file            inputs/fixed/downloads/19/19190.cif
_cod_data_source_block           19190
_cod_original_formula_sum        'K (Si3 Al) O8'
_cod_database_code               9017798
Crystal-chemistry of sulfates from Apuan Alps (Tuscany, Italy). I. Crystal structure and hydrogen bond system of melanterite, Fe(H2O)6(SO4)*H2O
Mauro, D.; Biagioni, C.; Pasero, M.; Periodico di Mineralogia 87 (2018) 89–96; doi:

data_9017799
_publ_section_title
;
 Crystal-chemistry of sulfates from Apuan Alps (Tuscany, Italy).
 I. Crystal structure and hydrogen bond system of melanterite, Fe(H2O)6(SO4)*H2O
;
_journal_name_full               'Periodico di Mineralogia'
_journal_page_first              89
_journal_page_last               96
_journal_volume                  87
_journal_year                    2018
_chemical_compound_source        'Fornovolasco mine, Tuscany, Italy'
_chemical_formula_sum            'Fe0.925 H14 Mg0.075 O11 S'
_chemical_name_mineral           Melanterite
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 105.632
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.0751
_cell_length_b                   6.5014
_cell_length_c                   11.0426
_cell_volume                     973.109
_database_code_amcsd             0020894
_exptl_crystal_density_diffrn    1.882
_cod_data_source_file            inputs/fixed/downloads/19/19196.cif
_cod_data_source_block           19196
_cod_original_formula_sum        '(Fe.925 Mg.075) S O11 H14'
_cod_database_code               9017799
La struttura della tinzenite
Basso, R.; Della Giusta, A.; Vlaic, G.; Periodico di Mineralogia 425 (1973) 369–379; doi:

data_9017800
_publ_section_title
;
 La struttura della tinzenite
;
_journal_name_full               'Periodico di Mineralogia'
_journal_page_first              369
_journal_page_last               379
_journal_volume                  425
_journal_year                    1973
_chemical_compound_source        'Cassagna, Eastern Liguria, Italy'
_chemical_formula_sum            'Al2 B Ca1.3 H Mn1.7 O16 Si4'
_chemical_name_mineral           Tinzenite
_space_group_IT_number           2
_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                91.9
_cell_angle_beta                 98.8
_cell_angle_gamma                76.9
_cell_formula_units_Z            2
_cell_length_a                   7.165
_cell_length_b                   9.120
_cell_length_c                   8.947
_cell_volume                     562.721
_database_code_amcsd             0020632
_exptl_crystal_density_diffrn    3.421
_cod_data_source_file            inputs/fixed/downloads/19/19197.cif
_cod_data_source_block           19197
_cod_original_formula_sum        'Mn1.7 Ca1.3 Al2 B Si4 O16 H'
_cod_database_code               9017800
Neutron powder-diffraction studies of lithium, sodium and potassium metal Note: Body-centered cubic, T = 20 K
Berliner, R.; Fajen, O.; Smith, H. G.; Hitterman, R. L.; Physical Review  (1989) 12086–12097; doi:

data_9017801
_publ_section_title
;
 Neutron powder-diffraction studies of lithium, sodium and potassium metal
 Note: Body-centered cubic, T = 20 K
;
_journal_name_full               'Physical Review'
_journal_page_first              12086
_journal_page_last               12097
_journal_volume                  B40
_journal_year                    1989
_chemical_compound_source        Synthetic
_chemical_formula_sum            Li
_chemical_name_mineral           Lithium
_space_group_IT_number           229
_space_group_name_Hall           '-I 4 2 3'
_space_group_name_H-M_alt        'I m -3 m'
_symmetry_space_group_name_H-M   'I m -3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   3.47851
_cell_length_b                   3.47851
_cell_length_c                   3.47851
_cell_formula_units_Z            2
_cell_volume                     42.090
_database_code_amcsd             0020601
_diffrn_ambient_temperature      20
_exptl_crystal_density_diffrn    0.548
_cod_data_source_file            inputs/fixed/downloads/19/19488.cif
_cod_data_source_block           19488
_cod_database_code               9017801
Neutron powder-diffraction studies of lithium, sodium and potassium metal Note: Hexagonal closest-packed, T = 20 K
Berliner, R.; Fajen, O.; Smith, H. G.; Hitterman, R. L.; Physical Review  (1989) 12086–12097; doi:

data_9017802
_publ_section_title
;
 Neutron powder-diffraction studies of lithium, sodium and potassium metal
 Note: Hexagonal closest-packed, T = 20 K
;
_journal_name_full               'Physical Review'
_journal_page_first              12086
_journal_page_last               12097
_journal_volume                  B40
_journal_year                    1989
_chemical_compound_source        Synthetic
_chemical_formula_sum            Li
_chemical_name_mineral           Lithium
_space_group_IT_number           166
_space_group_name_Hall           '-R 3 2"'
_space_group_name_H-M_alt        'R -3 m :H'
_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                   3.1010
_cell_length_b                   3.1010
_cell_length_c                   22.7649
_cell_formula_units_Z            9
_cell_volume                     189.583
_database_code_amcsd             0020602
_diffrn_ambient_temperature      20
_exptl_crystal_density_diffrn    0.547
_cod_data_source_file            inputs/fixed/downloads/19/19489.cif
_cod_data_source_block           19489
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_database_code               9017802
Structure and magnetism in synthetic pyrrhotite Fe7S8: A powder neutron-diffraction study Note: T = 11 K
Powell, A. V.; Vaqueiro, P.; Knight, K. S.; Chapon, L. C.; Sanchez, R. D.; Physical Review  (2004) 014415–014412; doi:

data_9017803
_publ_section_title
;
 Structure and magnetism in synthetic pyrrhotite Fe7S8:
 A powder neutron-diffraction study
 Note: T = 11 K
;
_journal_name_full               'Physical Review'
_journal_page_first              014415
_journal_page_last               014412
_journal_volume                  B70
_journal_year                    2004
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Fe7 S8'
_chemical_name_mineral           Pyrrhotite
_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                 118.075
_cell_angle_gamma                90
_cell_length_a                   11.8656
_cell_length_b                   6.8482
_cell_length_c                   12.8958
_cell_formula_units_Z            4
_cell_volume                     924.584
_database_code_amcsd             0020604
_diffrn_ambient_temperature      11
_exptl_crystal_density_diffrn    4.651
_cod_data_source_file            inputs/fixed/downloads/19/19501.cif
_cod_data_source_block           19501
_cod_database_code               9017803
Structure and magnetism in synthetic pyrrhotite Fe7S8: A powder neutron-diffraction study Note: T = 298 K
Powell, A. V.; Vaqueiro, P.; Knight, K. S.; Chapon, L. C.; Sanchez, R. D.; Physical Review  (2004) 014415–014412; doi:

data_9017804
_publ_section_title
;
 Structure and magnetism in synthetic pyrrhotite Fe7S8:
 A powder neutron-diffraction study
 Note: T = 298 K
;
_journal_name_full               'Physical Review'
_journal_page_first              014415
_journal_page_last               014412
_journal_volume                  B70
_journal_year                    2004
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Fe7 S8'
_chemical_name_mineral           Pyrrhotite
_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                 118.015
_cell_angle_gamma                90
_cell_length_a                   11.9258
_cell_length_b                   6.8822
_cell_length_c                   12.9245
_cell_formula_units_Z            4
_cell_volume                     936.490
_database_code_amcsd             0020605
_diffrn_ambient_temperature      298
_exptl_crystal_density_diffrn    4.592
_cod_data_source_file            inputs/fixed/downloads/19/19502.cif
_cod_data_source_block           19502
_cod_database_code               9017804
Effects of high-pressure on the structural, vibrational, and electronic properties of monzanite-type PbCrO4
Bandiello, E.; Errandonea, D.; Martinez-Garcia D; Santamaria-Perez D; Manjon, F. J.; Physical Review  (2012) 024108–024110; doi:

data_9017805
_publ_section_title
;
 Effects of high-pressure on the structural, vibrational, and electronic
 properties of monzanite-type PbCrO4
;
_journal_name_full               'Physical Review'
_journal_page_first              024108
_journal_page_last               024110
_journal_volume                  B85
_journal_year                    2012
_chemical_compound_source        'Red Lead mine, Dundas, Tasmania, Australia'
_chemical_formula_sum            'Cr Fe0.003 O4 Pb0.997'
_chemical_name_mineral           Crocoite
_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                 102.4
_cell_angle_gamma                90
_cell_length_a                   7.098
_cell_length_b                   7.410
_cell_length_c                   6.779
_cell_formula_units_Z            4
_cell_volume                     348.232
_database_code_amcsd             0020242
_exptl_crystal_density_diffrn    6.156
_cod_data_source_file            inputs/fixed/downloads/19/19656.cif
_cod_data_source_block           19656
_cod_original_formula_sum        '(Pb.997 Fe.003) Cr O4'
_cod_database_code               9017805
Antiferromagnetic transitions in polymorphous minerals of the natural cuprates atacamite and botallackite Cu2Cl(OH)3
Zheng, X. G.; Mori, T.; Nishiyama, K.; Higemoto, W.; Yamada, H.; Nishikubo, K.; Xu, C. N.; Physical Review B - Condensed Matter 71 (2005) 174404–174408; doi:

data_9017806
_publ_section_title
;
 Antiferromagnetic transitions in polymorphous minerals of
 the natural cuprates atacamite and botallackite Cu2Cl(OH)3
;
_journal_name_full               'Physical Review B - Condensed Matter'
_journal_page_first              174404
_journal_page_last               174408
_journal_volume                  71
_journal_year                    2005
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Cl Cu2 H3 O3'
_chemical_name_mineral           Atacamite
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_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                   6.02797
_cell_length_b                   6.86383
_cell_length_c                   9.11562
_cell_formula_units_Z            4
_cell_volume                     377.158
_database_code_amcsd             0019936
_exptl_crystal_density_diffrn    3.761
_cod_data_source_file            inputs/fixed/downloads/19/19657.cif
_cod_data_source_block           19657
_cod_original_formula_sum        'Cu2 Cl O3 H3'
_cod_database_code               9017806
Antiferromagnetic transitions in polymorphous minerals of the natural cuprates atacamite and botallackite Cu2Cl(OH)3
Zheng, X. G.; Mori, T.; Nishiyama, K.; Higemoto, W.; Yamada, H.; Nishikubo, K.; Xu, C. N.; Physical Review B - Condensed Matter 71 (2005) 174404–174408; doi:

data_9017807
_publ_section_title
;
 Antiferromagnetic transitions in polymorphous minerals of
 the natural cuprates atacamite and botallackite Cu2Cl(OH)3
;
_journal_name_full               'Physical Review B - Condensed Matter'
_journal_page_first              174404
_journal_page_last               174408
_journal_volume                  71
_journal_year                    2005
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Cl Cu2 H3 O3'
_chemical_name_mineral           Botallackite
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 93.1161
_cell_angle_gamma                90
_cell_length_a                   5.7165
_cell_length_b                   6.1182
_cell_length_c                   5.6283
_cell_formula_units_Z            2
_cell_volume                     196.557
_database_code_amcsd             0019937
_exptl_crystal_density_diffrn    3.608
_cod_data_source_file            inputs/fixed/downloads/19/19658.cif
_cod_data_source_block           19658
_cod_original_formula_sum        'Cu2 Cl O3 H3'
_cod_database_code               9017807
Improved powder X-ray data for the cement phase Ca12Al14O32F2 (C11A7f)
Costa, U.; Ballirano, P.; Powder Diffraction 15 (2000) 56–61; doi:

data_9017808
_publ_section_title
;
 Improved powder X-ray data for the cement phase Ca12Al14O32F2 (C11A7f)
;
_journal_name_full               'Powder Diffraction'
_journal_page_first              56
_journal_page_last               61
_journal_volume                  15
_journal_year                    2000
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Al7 Ca6 F0.87 O16'
_chemical_name_mineral           Fluormayenite
_space_group_IT_number           220
_space_group_name_Hall           'I -4bd 2c 3'
_space_group_name_H-M_alt        'I -4 3 d'
_symmetry_space_group_name_H-M   'I -4 3 d'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   11.96269
_cell_length_b                   11.96269
_cell_length_c                   11.96269
_cell_formula_units_Z            4
_cell_volume                     1711.932
_database_code_amcsd             0019955
_exptl_crystal_density_diffrn    2.723
_cod_data_source_file            inputs/fixed/downloads/19/19715.cif
_cod_data_source_block           19715
_cod_original_formula_sum        'Ca6 Al7 O16 F.87'
_cod_database_code               9017808
Crystal-structure analysis of four mineral samples of anhydrite, Ca(SO4), using synchrotron high-resolution powder X-ray diffraction data
Antao, S.; Powder Diffraction 26 (2011) 326–330; doi:

data_9017809
_publ_section_title
;
 Crystal-structure analysis of four mineral samples of anhydrite, Ca(SO4),
 using synchrotron high-resolution powder X-ray diffraction data
;
_journal_name_full               'Powder Diffraction'
_journal_page_first              326
_journal_page_last               330
_journal_volume                  26
_journal_year                    2011
_chemical_compound_source        'Hants County, Nova Scotia, Canada'
_chemical_formula_sum            'Ca O4 S'
_chemical_name_mineral           Anhydrite
_space_group_IT_number           63
_space_group_name_Hall           '-A 2a 2a'
_space_group_name_H-M_alt        'A m m a'
_symmetry_space_group_name_H-M   'A m m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   7.00032
_cell_length_b                   6.99234
_cell_length_c                   6.24097
_cell_formula_units_Z            4
_cell_volume                     305.487
_database_code_amcsd             0020856
_exptl_crystal_density_diffrn    2.960
_cod_data_source_file            inputs/fixed/downloads/19/19741.cif
_cod_data_source_block           19741
_cod_original_formula_sum        'Ca S O4'
_cod_database_code               9017809
Crystal-structure analysis of four mineral samples of anhydrite, Ca(SO4), using synchrotron high-resolution powder X-ray diffraction data
Antao, S.; Powder Diffraction 26 (2011) 326–330; doi:

data_9017810
_publ_section_title
;
 Crystal-structure analysis of four mineral samples of anhydrite, Ca(SO4),
 using synchrotron high-resolution powder X-ray diffraction data
;
_journal_name_full               'Powder Diffraction'
_journal_page_first              326
_journal_page_last               330
_journal_volume                  26
_journal_year                    2011
_chemical_formula_sum            'Ca O4 S'
_chemical_name_mineral           Anhydrite
_space_group_IT_number           63
_space_group_name_Hall           '-A 2a 2a'
_space_group_name_H-M_alt        'A m m a'
_symmetry_space_group_name_H-M   'A m m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   7.00071
_cell_length_b                   6.99274
_cell_length_c                   6.24125
_cell_formula_units_Z            4
_cell_volume                     305.535
_database_code_amcsd             0020857
_exptl_crystal_density_diffrn    2.960
_cod_data_source_file            inputs/fixed/downloads/19/19742.cif
_cod_data_source_block           19742
_cod_original_formula_sum        'Ca S O4'
_cod_database_code               9017810