LMucko/crystallography-open-database huggingface dataset:
Thermal conformational changes in a bidimensional molecular composite material: A thermodynamic and crystallographic study of NH3-(CH2)4-NH3 CdCl4
El Mostafa Khechoubi; A. Bendani; N Guyen Ba Chanh; Christian Courseille; Robert Duplessix; Michel Couzi; Journal of Physics and Chemistry of Solids 55 (1994) 1277–1288; doi:

data_1568678
_publ_section_title
;
 Thermal conformational changes in a bidimensional molecular composite
 material: A thermodynamic and crystallographic study of NH3-(CH2)4-NH3
 CdCl4
;
_publ_section_title_footnote
;
;
_journal_issue                   11
_journal_name_full               'Journal of Physics and Chemistry of Solids'
_journal_page_first              1277
_journal_page_last               1288
_journal_volume                  55
_journal_year                    1994
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C4 H14 N2,Cd Cl4'
_chemical_formula_sum            'C4 H14 Cd Cl4 N2'
_chemical_formula_weight         344.38
_space_group_IT_number           53
_space_group_name_Hall           '-P 2ab 2'
_space_group_name_H-M_alt        'P m a n'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      53
_symmetry_space_group_name_Hall  '-P 2ab 2'
_symmetry_space_group_name_H-M   'P m a n'
_audit_creation_date             'Monday, 17 January 2022 '
_audit_creation_method           'PLATON <TABLE ACC> option'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.377(3)
_cell_length_b                   7.538(4)
_cell_length_c                   10.600(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    373
_cell_volume                     589.4(4)
_computing_publication_material  'PLATON (Spek, 2003)'
_diffrn_ambient_temperature      373
_diffrn_measurement_device_type  CAD-4
_diffrn_measurement_method       '2\q / \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Sealed Tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_crystal_colour            ' colorless'
_exptl_crystal_density_diffrn    2.905
_exptl_crystal_description       ' block'
_exptl_crystal_F_000             384
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_ls_hydrogen_treatment    constr
_refine_ls_R_factor_gt           0.0284
_refine_ls_wR_factor_gt          0.0310
_cod_data_source_file            2C4CdCl4-III.cif
_cod_data_source_block           2c4cdcl4_III
_cod_database_code               1568678
Thermal conformational changes in a bidimensional molecular composite material: A thermodynamic and crystallographic study of NH3-(CH2)4-NH3 CdCl4
El Mostafa Khechoubi; A. Bendani; N Guyen Ba Chanh; Christian Courseille; Robert Duplessix; Michel Couzi; Journal of Physics and Chemistry of Solids 55 (1994) 1277–1288; doi:

data_1568679
_publ_section_title
;
 Thermal conformational changes in a bidimensional molecular composite
 material: A thermodynamic and crystallographic study of NH3-(CH2)4-NH3
 CdCl4
;
_publ_section_title_footnote
;
;
_journal_issue                   11
_journal_name_full               'Journal of Physics and Chemistry of Solids'
_journal_page_first              1277
_journal_page_last               1288
_journal_volume                  55
_journal_year                    1994
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C4 H14 N2,Cd Cl4'
_chemical_formula_sum            'C4 H14 Cd Cl4 N2'
_chemical_formula_weight         344.38
_chemical_name_systematic
;
catena-(Propane-1,4-diammonium bis(\m~2~-chloro)-dichloro-cadmium(ii))
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yab'
_space_group_name_H-M_alt        'P 1 21/a 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_audit_creation_date             'Monday, 17 January 2022 '
_audit_creation_method           'PLATON <TABLE ACC> option'
_cell_angle_alpha                90
_cell_angle_beta                 101.56(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.657(1)
_cell_length_b                   7.585(1)
_cell_length_c                   9.541(2)
_cell_volume                     542.89(15)
_diffrn_ambient_temperature      293
_exptl_crystal_density_diffrn    2.905
_refine_ls_R_factor_gt           0.0767
_refine_ls_wR_factor_gt          0.0767
_cod_data_source_file            2C4CdCl4-V.cif
_cod_data_source_block           2C4CdCl4_V
_cod_original_cell_volume        1161.922
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               1568679
Crystal structures of cetineite and its synthetic Na analogue Na3.6(Sb2O3)3(SbS3)(OH)0.6.2.4(H2O) Sample: Synthetic Na analogue
Sabelli, C.; Nakai, I.; Katsura, S.; American Mineralogist 73 (1988) 398–404; doi:

data_9016738
_publ_section_title
;
 Crystal structures of cetineite and its synthetic Na analogue
 Na3.6(Sb2O3)3(SbS3)(OH)0.6.2.4(H2O)
 Sample: Synthetic Na analogue
;
_journal_name_full               'American Mineralogist'
_journal_page_first              398
_journal_page_last               404
_journal_volume                  73
_journal_year                    1988
_chemical_formula_sum            'H6 Na3.61 O12 S3 Sb7'
_chemical_name_mineral           Ottensite
_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                   14.152
_cell_length_b                   14.152
_cell_length_c                   5.5758
_cell_volume                     967.105
_database_code_amcsd             0001145
_exptl_crystal_density_diffrn    4.222
_cod_data_source_file            inputs/fixed/downloads/00/00059.cif
_cod_data_source_block           00059
_cod_original_formula_sum        'Sb7 Na3.61 S3 O12 H6'
_cod_database_code               9016738
Feldspars MAlSi3O8 (M=H,Li,Ag) synthesized by low-temperature ion exchange
Deubener, J.; Sternitzke, M.; Mueller, G.; American Mineralogist 76 (1991) 1620–1627; doi:

data_9016739
_publ_section_title
;
 Feldspars MAlSi3O8 (M=H,Li,Ag) synthesized by low-temperature ion exchange
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1620
_journal_page_last               1627
_journal_volume                  76
_journal_year                    1991
_chemical_compound_source        'Volkesfeld, Eifel, Germany'
_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                 115.99
_cell_angle_gamma                90
_cell_length_a                   8.544
_cell_length_b                   13.010
_cell_length_c                   7.194
_cell_formula_units_Z            4
_cell_volume                     718.797
_database_code_amcsd             0020567
_exptl_crystal_density_diffrn    2.572
_cod_data_source_file            inputs/fixed/downloads/00/00080.cif
_cod_data_source_block           00080
_cod_original_formula_sum        'K (Al Si3) O8'
_cod_database_code               9016739
The crystal structure of cahnite, Ca2BAsO4(OH)4
Prewitt, C. T.; Buerger, M. J.; American Mineralogist 46 (1961) 1077–1085; doi:

data_9016740
_publ_section_title
;
 The crystal structure of cahnite, Ca2BAsO4(OH)4
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1077
_journal_page_last               1085
_journal_volume                  46
_journal_year                    1961
_chemical_compound_source        'Franklin, New Jersey, USA'
_chemical_formula_sum            'As B Ca2 H4 O8'
_chemical_name_mineral           Cahnite
_space_group_IT_number           82
_space_group_name_Hall           'I -4'
_space_group_name_H-M_alt        'I -4'
_symmetry_space_group_name_H-M   'I -4'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.11
_cell_length_b                   7.11
_cell_length_c                   6.20
_cell_volume                     313.423
_database_code_amcsd             0000097
_exptl_crystal_density_diffrn    3.157
_cod_duplicate_entry             9000094
_cod_data_source_file            inputs/fixed/downloads/00/00187.cif
_cod_data_source_block           00187
_cod_original_formula_sum        'As B Ca2 O8 H4'
_cod_database_code               9016740
Crystal structures and mineral chemistry of hydrated ferric sulphates: II. The crystal structure of paracoquimbite
Robinson, P. D.; Fang, J. H.; American Mineralogist 56 (1971) 1567–1572; doi:

data_9016741
_publ_section_title
;
 Crystal structures and mineral chemistry of hydrated ferric sulphates: II. The
 crystal structure of paracoquimbite
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1567
_journal_page_last               1572
_journal_volume                  56
_journal_year                    1971
_chemical_formula_sum            'Fe2 H9 O21 S3'
_chemical_name_mineral           Paracoquimbite
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_symmetry_space_group_name_H-M   'R -3 :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            12
_cell_length_a                   10.926
_cell_length_b                   10.926
_cell_length_c                   51.300
_cell_volume                     5303.595
_database_code_amcsd             0000261
_exptl_crystal_density_diffrn    2.078
_cod_duplicate_entry             9000251
_cod_data_source_file            inputs/fixed/downloads/00/00342.cif
_cod_data_source_block           00342
_cod_original_sg_symbol_H-M      'R -3'
_cod_original_formula_sum        'Fe2 S3 O21 H9'
_cod_database_code               9016741
The structures of monoclinic potassium-rich feldspars
Phillips, M. W.; Ribbe, P. H.; American Mineralogist 58 (1973) 263–270; doi:

data_9016742
_publ_section_title
;
 The structures of monoclinic potassium-rich feldspars
;
_journal_name_full               'American Mineralogist'
_journal_page_first              263
_journal_page_last               270
_journal_volume                  58
_journal_year                    1973
_chemical_compound_source        'Laacher See, Eifel District, Germany'
_chemical_formula_sum            'Al K0.85 Na0.15 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                 115.99
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.539
_cell_length_b                   13.015
_cell_length_c                   7.179
_cell_volume                     717.154
_database_code_amcsd             0000312
_exptl_crystal_density_diffrn    2.555
_cod_data_source_file            inputs/fixed/downloads/00/00393.cif
_cod_data_source_block           00393
_cod_original_formula_sum        '(Si3 Al) (K.85 Na.15) O8'
_cod_database_code               9016742
The structures of monoclinic potassium-rich feldspars Note: variety adularia
Phillips, M. W.; Ribbe, P. H.; American Mineralogist 58 (1973) 263–270; doi:

data_9016743
_publ_section_title
;
 The structures of monoclinic potassium-rich feldspars
 Note: variety adularia
;
_journal_name_full               'American Mineralogist'
_journal_page_first              263
_journal_page_last               270
_journal_volume                  58
_journal_year                    1973
_chemical_compound_source        'St. Gotthard, Switzerland'
_chemical_formula_sum            'Al1.02 K0.88 Na0.12 O8 Si2.98'
_chemical_name_mineral           Orthoclase
_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                 116.00
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.545
_cell_length_b                   12.967
_cell_length_c                   7.201
_cell_volume                     717.141
_database_code_amcsd             0000313
_exptl_crystal_density_diffrn    2.560
_cod_data_source_file            inputs/fixed/downloads/00/00394.cif
_cod_data_source_block           00394
_cod_original_formula_sum        '(Si2.98 Al1.02) (K.88 Na.12) O8'
_cod_database_code               9016743
Neutron diffraction refinement of an ordered orthoclase structure
Prince, E.; Donnay, G.; Martin, R. F.; American Mineralogist 58 (1973) 500–507; doi:

data_9016744
_publ_section_title
;
 Neutron diffraction refinement of an ordered orthoclase structure
;
_journal_name_full               'American Mineralogist'
_journal_page_first              500
_journal_page_last               507
_journal_volume                  58
_journal_year                    1973
_chemical_compound_source        'Himalaya mine, California, USA'
_chemical_formula_sum            'Al K0.86 Na0.1 O8 Si3'
_chemical_name_mineral           Orthoclase
_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                 116.073
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.5632
_cell_length_b                   12.963
_cell_length_c                   7.2099
_cell_volume                     718.887
_database_code_amcsd             0000320
_exptl_crystal_density_diffrn    2.542
_cod_data_source_file            inputs/fixed/downloads/00/00401.cif
_cod_data_source_block           00401
_cod_original_formula_sum        'Si3 Al K.86 Na.1 O8'
_cod_database_code               9016744
Crystal structures and mineral chemistry of hydrated ferric sulphates. III. The crystal structure of kornelite
Robinson, P. D.; Fang, J. H.; American Mineralogist 58 (1973) 535–539; doi:

data_9016745
_publ_section_title
;
 Crystal structures and mineral chemistry of hydrated ferric sulphates. III. The
 crystal structure of kornelite
;
_journal_name_full               'American Mineralogist'
_journal_page_first              535
_journal_page_last               539
_journal_volume                  58
_journal_year                    1973
_chemical_formula_sum            'Fe2 H14.5 O19.25 S3'
_chemical_name_mineral           Kornelite
_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                 96.8
_cell_angle_gamma                90
_cell_length_a                   14.30
_cell_length_b                   20.12
_cell_length_c                   5.425
_cell_volume                     1549.879
_database_code_amcsd             0000322
_cell_formula_units_Z            4
_exptl_crystal_density_diffrn    2.273
_cod_data_source_file            inputs/fixed/downloads/00/00403.cif
_cod_data_source_block           00403
_cod_original_cell_volume        1549.880
_cod_original_formula_sum        'Fe2 S3 O19.25 H14.5'
_cod_database_code               9016745
_cod_duplicate_entry             9000313
Structural chemistry of copper and zinc minerals. Part I. Veszelyite, (Cu,Zn)2ZnPO4(OH)3*2H2O: A novel type of sheet structure and crystal chemistry of copper-zinc substitution
Ghose, S.; Leo, S. R.; Wan, C.; American Mineralogist 59 (1974) 573–581; doi:

data_9016746
_publ_section_title
;
 Structural chemistry of copper and zinc minerals. Part I. Veszelyite,
 (Cu,Zn)2ZnPO4(OH)3*2H2O: A novel type of sheet structure and crystal
 chemistry of copper-zinc substitution
;
_journal_name_full               'American Mineralogist'
_journal_page_first              573
_journal_page_last               581
_journal_volume                  59
_journal_year                    1974
_chemical_compound_source        'Arakawa mine, Japan'
_chemical_formula_sum            'Cu1.77 H7 O9 P Zn1.23'
_chemical_name_mineral           Veszelyite
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yab'
_space_group_name_H-M_alt        'P 1 21/a 1'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 103.18
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.8275
_cell_length_b                   10.2244
_cell_length_c                   7.5322
_cell_volume                     736.901
_database_code_amcsd             0000408
_exptl_crystal_density_diffrn    3.379
_cod_data_source_file            inputs/fixed/downloads/00/00488.cif
_cod_data_source_block           00488
_cod_original_formula_sum        'Cu1.77 Zn1.23 P O9 H7'
_cod_database_code               9016746
The crystal structures of high albite and monalbite at high temperatures T = 24 deg C feldspar
Prewitt, C. T.; Sueno, S.; Papike, J. J.; American Mineralogist 61 (1976) 1213–1225; doi:

data_9016747
_publ_section_title
;
 The crystal structures of high albite and monalbite at high temperatures
 T = 24 deg C
 feldspar
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1213
_journal_page_last               1225
_journal_volume                  61
_journal_year                    1976
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Al Ca0.012 K0.005 Na0.983 O8 Si3'
_chemical_name_mineral           Albite
_space_group_IT_number           2
_space_group_name_Hall           '-C 1'
_space_group_name_H-M_alt        'C -1'
_symmetry_space_group_name_H-M   'C -1'
_cell_angle_alpha                93.521
_cell_angle_beta                 116.458
_cell_angle_gamma                90.257
_cell_formula_units_Z            4
_cell_length_a                   8.1535
_cell_length_b                   12.8694
_cell_length_c                   7.1070
_cell_volume                     665.950
_database_code_amcsd             0000536
_diffrn_ambient_temperature      297.15
_exptl_crystal_density_diffrn    2.618
_cod_data_source_file            inputs/fixed/downloads/00/00617.cif
_cod_data_source_block           00617
_cod_original_formula_sum        '(Na.983 Ca.012 K.005) (Si3 Al) O8'
_cod_database_code               9016747
The crystal structures of high albite and monalbite at high temperatures T = 350 deg C feldspar
Prewitt, C. T.; Sueno, S.; Papike, J. J.; American Mineralogist 61 (1976) 1213–1225; doi:

data_9016748
_publ_section_title
;
 The crystal structures of high albite and monalbite at high temperatures
 T = 350 deg C
 feldspar
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1213
_journal_page_last               1225
_journal_volume                  61
_journal_year                    1976
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Al Ca0.012 K0.005 Na0.983 O8 Si3'
_chemical_name_mineral           Albite
_space_group_IT_number           2
_space_group_name_Hall           '-C 1'
_space_group_name_H-M_alt        'C -1'
_symmetry_space_group_name_H-M   'C -1'
_cell_angle_alpha                93.041
_cell_angle_beta                 116.352
_cell_angle_gamma                90.172
_cell_formula_units_Z            4
_cell_length_a                   8.1829
_cell_length_b                   12.8947
_cell_length_c                   7.1190
_cell_volume                     671.866
_database_code_amcsd             0000537
_diffrn_ambient_temperature      623.15
_exptl_crystal_density_diffrn    2.595
_cod_data_source_file            inputs/fixed/downloads/00/00618.cif
_cod_data_source_block           00618
_cod_original_formula_sum        '(Na.983 Ca.012 K.005) (Si3 Al) O8'
_cod_database_code               9016748
The crystal structures of high albite and monalbite at high temperatures T = 600 deg C feldspar
Prewitt, C. T.; Sueno, S.; Papike, J. J.; American Mineralogist 61 (1976) 1213–1225; doi:

data_9016749
_publ_section_title
;
 The crystal structures of high albite and monalbite at high temperatures
 T = 600 deg C
 feldspar
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1213
_journal_page_last               1225
_journal_volume                  61
_journal_year                    1976
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Al Ca0.012 K0.005 Na0.983 O8 Si3'
_chemical_name_mineral           Albite
_space_group_IT_number           2
_space_group_name_Hall           '-C 1'
_space_group_name_H-M_alt        'C -1'
_symmetry_space_group_name_H-M   'C -1'
_cell_angle_alpha                92.482
_cell_angle_beta                 116.282
_cell_angle_gamma                90.128
_cell_formula_units_Z            4
_cell_length_a                   8.2096
_cell_length_b                   12.9182
_cell_length_c                   7.1284
_cell_volume                     677.011
_database_code_amcsd             0000538
_diffrn_ambient_temperature      873.15
_exptl_crystal_density_diffrn    2.575
_cod_data_source_file            inputs/fixed/downloads/00/00619.cif
_cod_data_source_block           00619
_cod_original_formula_sum        '(Na.983 Ca.012 K.005) (Si3 Al) O8'
_cod_database_code               9016749
The crystal structures of high albite and monalbite at high temperatures T = 750 deg C feldspar
Prewitt, C. T.; Sueno, S.; Papike, J. J.; American Mineralogist 61 (1976) 1213–1225; doi:

data_9016750
_publ_section_title
;
 The crystal structures of high albite and monalbite at high temperatures
 T = 750 deg C
 feldspar
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1213
_journal_page_last               1225
_journal_volume                  61
_journal_year                    1976
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Al Ca0.012 K0.005 Na0.983 O8 Si3'
_chemical_name_mineral           Albite
_space_group_IT_number           2
_space_group_name_Hall           '-C 1'
_space_group_name_H-M_alt        'C -1'
_symmetry_space_group_name_H-M   'C -1'
_cell_angle_alpha                91.956
_cell_angle_beta                 116.232
_cell_angle_gamma                90.078
_cell_formula_units_Z            4
_cell_length_a                   8.2296
_cell_length_b                   12.9336
_cell_length_c                   7.1357
_cell_volume                     680.780
_database_code_amcsd             0000539
_diffrn_ambient_temperature      1023.15
_exptl_crystal_density_diffrn    2.561
_cod_data_source_file            inputs/fixed/downloads/00/00620.cif
_cod_data_source_block           00620
_cod_original_formula_sum        '(Na.983 Ca.012 K.005) (Si3 Al) O8'
_cod_database_code               9016750