LMucko/crystallography-open-database huggingface dataset:
Crystal structure by neutron diffraction and the antiferroelectric phase transition in copper formate tetrahydrate
Okada, K.; Kay, M. I.; Cromer, D. T.; Almodovar, I.; Journal of Chemical Physics 44 (1966) 1648–1653; doi:10.1063/1.1726904

data_9009875
_publ_section_title
;
 Crystal structure by neutron diffraction and the antiferroelectric phase
 transition in copper formate tetrahydrate
;
_journal_name_full               'Journal of Chemical Physics'
_journal_page_first              1648
_journal_page_last               1653
_journal_paper_doi               10.1063/1.1726904
_journal_volume                  44
_journal_year                    1966
_chemical_formula_structural     Cu(HCOO)2*4H2O
_chemical_formula_sum            'C2 H10 Cu O8'
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 101.083
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.15
_cell_length_b                   8.18
_cell_length_c                   6.35
_cell_volume                     415.440
_exptl_crystal_density_diffrn    1.804
_cod_depositor_comments
;
 Adding the _atom_site_type_symbol data item.

 Antanas Vaitkus,
 2017-01-17
;
_cod_original_formula_sum        'Cu C2 O8 H10'
_cod_database_code               9009875
_database_code_amcsd 0012979
Crystal structure of O2PtF6: A neutron-diffraction study
Ibers, J. A.; Hamilton, W. C.; Journal of Chemical Physics 44 (1966) 1748–1752; doi:10.1063/1.1726934

data_9009876
_publ_section_title
;
 Crystal structure of O2PtF6: A neutron-diffraction study
;
_journal_name_full               'Journal of Chemical Physics'
_journal_page_first              1748
_journal_page_last               1752
_journal_paper_doi               10.1063/1.1726934
_journal_volume                  44
_journal_year                    1966
_chemical_formula_structural     O2PtF6
_chemical_formula_sum            'F6 O2 Pt'
_space_group_IT_number           206
_symmetry_space_group_name_Hall  '-I 2b 2c 3'
_symmetry_space_group_name_H-M   'I a -3'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   10.032
_cell_length_b                   10.032
_cell_length_c                   10.032
_cell_formula_units_Z            8
_cell_volume                     1009.631
_database_code_amcsd             0012980
_exptl_crystal_density_diffrn    4.488
_cod_original_sg_symbol_H-M      'I a 3'
_cod_original_formula_sum        'O2 Pt F6'
_cod_database_code               9009876
_amcsd_formula_title             O2PtF6
Crystal structure of paramagnetic ludlamite, Fe3(PO4)2*4(H2O), at 298 K Sample: T = 298 K
Abrahams, S. C.; Bernstein, J. L.; Journal of Chemical Physics 44 (1966) 2223–2229; doi:10.1063/1.1727026

data_9009877
_publ_section_title
;
 Crystal structure of paramagnetic ludlamite, Fe3(PO4)2*4(H2O), at 298 K
 Sample: T = 298 K
;
_journal_name_full               'Journal of Chemical Physics'
_journal_page_first              2223
_journal_page_last               2229
_journal_paper_doi               10.1063/1.1727026
_journal_volume                  44
_journal_year                    1966
_chemical_formula_sum            'Fe3 H8 O12 P2'
_chemical_name_mineral           Ludlamite
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 100.430
_cell_angle_gamma                90
_cell_length_a                   10.541
_cell_length_b                   4.646
_cell_length_c                   9.324
_cell_formula_units_Z            2
_cell_volume                     449.084
_database_code_amcsd             0012981
_diffrn_ambient_temperature      298
_exptl_crystal_density_diffrn    3.177
_cod_original_formula_sum        'Fe3 P2 O12 H8'
_cod_database_code               9009877
Ferromagnetic and crystal structure of ludlamite, Fe3(PO4)2*4(H2O), at 4.2 K Sample: T = 4.2 K
Abrahams, S. C.; Journal of Chemical Physics 44 (1966) 2230–2237; doi:10.1063/1.1727027

data_9009878
_publ_section_title
;
 Ferromagnetic and crystal structure of ludlamite, Fe3(PO4)2*4(H2O), at 4.2 K
 Sample: T = 4.2 K
;
_journal_name_full               'Journal of Chemical Physics'
_journal_page_first              2230
_journal_page_last               2237
_journal_paper_doi               10.1063/1.1727027
_journal_volume                  44
_journal_year                    1966
_chemical_formula_sum            'Fe3 H8 O12 P2'
_chemical_name_mineral           Ludlamite
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 100.728
_cell_angle_gamma                90
_cell_length_a                   10.541
_cell_length_b                   4.638
_cell_length_c                   9.285
_cell_formula_units_Z            2
_cell_volume                     446.002
_database_code_amcsd             0012982
_diffrn_ambient_temperature      4.2
_exptl_crystal_density_diffrn    3.199
_cod_original_formula_sum        'Fe3 P2 O12 H8'
_cod_database_code               9009878
Structure of cubic ammonium fluosilicate: Neutron-diffraction and neutron-inelastic-scattering studies
Schlemper, E. O.; Hamilton, W. C.; Rush, J. J.; Journal of Chemical Physics 44 (1966) 2499–2505; doi:10.1063/1.1727071

data_9009879
_publ_section_title
;
 Structure of cubic ammonium fluosilicate: Neutron-diffraction and
 neutron-inelastic-scattering studies
;
_journal_name_full               'Journal of Chemical Physics'
_journal_page_first              2499
_journal_page_last               2505
_journal_paper_doi               10.1063/1.1727071
_journal_volume                  44
_journal_year                    1966
_chemical_compound_source        Synthetic
_chemical_formula_sum            'F6 H8 N2 Si'
_chemical_name_mineral           Cryptohalite
_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                   8.395
_cell_length_b                   8.395
_cell_length_c                   8.395
_cell_formula_units_Z            4
_cell_volume                     591.646
_database_code_amcsd             0012983
_exptl_crystal_density_diffrn    2.000
_cod_original_sg_symbol_H-M      'F m 3 m'
_cod_original_formula_sum        'Si N2 F6 H8'
_cod_database_code               9009879
High-pressure synthesis and crystal structure of alpha-LiAlO2
Marezio, M.; Remeika, J. P.; Journal of Chemical Physics 44 (1966) 3143–3144; doi:10.1063/1.1727203

data_9009880
_publ_section_title
;
 High-pressure synthesis and crystal structure of alpha-LiAlO2
;
_journal_name_full               'Journal of Chemical Physics'
_journal_page_first              3143
_journal_page_last               3144
_journal_paper_doi               10.1063/1.1727203
_journal_volume                  44
_journal_year                    1966
_chemical_formula_structural     LiAlO2
_chemical_formula_sum            'Al Li O2'
_space_group_IT_number           166
_symmetry_space_group_name_Hall  '-R 3 2"'
_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                   2.8003
_cell_length_b                   2.8003
_cell_length_c                   14.216
_cell_formula_units_Z            3
_cell_volume                     96.542
_database_code_amcsd             0012984
_exptl_crystal_density_diffrn    3.402
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_original_formula_sum        'Li Al O2'
_cod_database_code               9009880
_amcsd_formula_title             LiAlO2
Polymorphism of LiMO2 compounds and high-pressure single-crystal synthesis of LiBO2 Note: this is the gamma phase, synthesized at 15 kbar and 950 C
Marezio, M.; Remeika, J. P.; Journal of Chemical Physics 44 (1966) 3348–3353; doi:10.1063/1.1727236

data_9009881
_publ_section_title
;Polymorphism of LiMO2 compounds and high-pressure single-crystal synthesis of
 LiBO2 Note: this is the gamma phase, synthesized at 15 kbar and 950 C
;
_journal_name_full               'Journal of Chemical Physics'
_journal_page_first              3348
_journal_page_last               3353
_journal_paper_doi               10.1063/1.1727236
_journal_volume                  44
_journal_year                    1966
_chemical_formula_structural     LiBO2
_chemical_formula_sum            'B Li O2'
_space_group_crystal_system      tetragonal
_space_group_IT_number           122
_space_group_name_Hall           'I -4 2bw'
_space_group_name_H-M_alt        'I -4 2 d'
_symmetry_space_group_name_H-M   'I -4 2 d'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.1961
_cell_length_b                   4.1961
_cell_length_c                   6.5112
_cell_volume                     114.644
_database_code_amcsd             0012985
_exptl_crystal_density_diffrn    2.882
_exptl_crystal_pressure_history  'synthesized at 15 kbar'
_exptl_crystal_thermal_history   'synthesized at 15 kbar and 950 C'
_cod_depositor_comments
;
 Adding the _cell_formula_units_Z data item and updating the space group
 information.

 Antanas Vaitkus,
 2018-01-15
;
_cod_original_formula_sum        'Li B O2'
_cod_database_code               9009881
_amcsd_formula_title             LiBO2
Neutron-diffraction study of the structures of ferroelectric and paraelectric ammonium sulfate Note: paraelectric, T = 298 K Locality: synthetic
Schlemper, E. O.; Hamilton, W. C.; Journal of Chemical Physics 44 (1966) 4498–4509; doi:10.1063/1.1726666

data_9009882
_publ_section_title
;Neutron-diffraction study of the structures of ferroelectric and paraelectric
 ammonium sulfate Note: paraelectric, T = 298 K Locality: synthetic
;
_journal_name_full               'Journal of Chemical Physics'
_journal_page_first              4498
_journal_page_last               4509
_journal_paper_doi               10.1063/1.1726666
_journal_volume                  44
_journal_year                    1966
_chemical_compound_source        Synthetic
_chemical_formula_sum            'H8 N2 O4 S'
_chemical_name_mineral           Mascagnite
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2c 2n'
_symmetry_space_group_name_H-M   'P n a m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.782
_cell_length_b                   10.636
_cell_length_c                   5.993
_cell_volume                     496.037
_database_code_amcsd             0012986
_diffrn_ambient_temperature      298
_exptl_crystal_density_diffrn    1.769
_cod_depositor_comments
;
       Z value inserted to be consistent with given formula.
                           miguel.
;
_cod_original_formula_sum        'N2 H8 S O4'
_cod_database_code               9009882
Neutron-diffraction study of the structures of ferroelectric and paraelectric ammonium sulfate Note: ferroelectric, T = 180 K Locality: synthetic
Schlemper, E. O.; Hamilton, W. C.; Journal of Chemical Physics 44 (1966) 4498–4509; doi:10.1063/1.1726666

data_9009883
_publ_section_title
;Neutron-diffraction study of the structures of ferroelectric and paraelectric
 ammonium sulfate Note: ferroelectric, T = 180 K Locality: synthetic
;
_journal_name_full               'Journal of Chemical Physics'
_journal_page_first              4498
_journal_page_last               4509
_journal_paper_doi               10.1063/1.1726666
_journal_volume                  44
_journal_year                    1966
_chemical_compound_source        Synthetic
_chemical_formula_sum            'H8 N2 O4 S'
_chemical_name_mineral           Mascagnite
_space_group_IT_number           33
_symmetry_space_group_name_Hall  'P 2c -2n'
_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                   7.837
_cell_length_b                   10.61
_cell_length_c                   5.967
_cell_volume                     496.159
_database_code_amcsd             0012987
_diffrn_ambient_temperature      180
_exptl_crystal_density_diffrn    1.769
_cod_depositor_comments
;
       Z value inserted to be consistent with given formula.
                           miguel.
;
_cod_original_formula_sum        'N2 H8 S O4'
_cod_database_code               9009883
Diffraction and spectroscopic studies of the cobaltic acid system HCoO2 - DCoO2 Note: X-ray study Note: polytype known as Heterogenite-3R
Delaplane, R. G.; Ibers, J. A.; Ferraro, J. R.; Rush, J. J.; Journal of Chemical Physics 50 (1969) 1920–1927; doi:10.1063/1.1671307

data_9009884
_publ_section_title
;Diffraction and spectroscopic studies of the cobaltic acid system HCoO2 -
 DCoO2 Note: X-ray study Note: polytype known as Heterogenite-3R
;
_journal_name_full               'Journal of Chemical Physics'
_journal_page_first              1920
_journal_page_last               1927
_journal_paper_doi               10.1063/1.1671307
_journal_volume                  50
_journal_year                    1969
_chemical_formula_sum            'Co H O2'
_chemical_name_mineral           Heterogenite
_space_group_IT_number           166
_symmetry_space_group_name_Hall  '-R 3 2"'
_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                   2.851
_cell_length_b                   2.851
_cell_length_c                   13.150
_cell_formula_units_Z            3
_cell_volume                     92.566
_database_code_amcsd             0012991
_exptl_crystal_density_diffrn    4.948
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_original_formula_sum        'Co O2 H'
_cod_database_code               9009884
Diffraction and spectroscopic studies of the cobaltic acid system HCoO2 - DCoO2 Note: Neutron study Note: polytype known as Heterogenite-3R
Delaplane, R. G.; Ibers, J. A.; Ferraro, J. R.; Rush, J. J.; Journal of Chemical Physics 50 (1969) 1920–1927; doi:10.1063/1.1671307

data_9009885
_publ_section_title
;Diffraction and spectroscopic studies of the cobaltic acid system HCoO2 -
 DCoO2 Note: Neutron study Note: polytype known as Heterogenite-3R
;
_journal_name_full               'Journal of Chemical Physics'
_journal_page_first              1920
_journal_page_last               1927
_journal_paper_doi               10.1063/1.1671307
_journal_volume                  50
_journal_year                    1969
_chemical_formula_sum            'Co D O2'
_chemical_name_mineral           'Heterogenite (deuterated)'
_space_group_IT_number           166
_symmetry_space_group_name_Hall  '-R 3 2"'
_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                   2.854
_cell_length_b                   2.854
_cell_length_c                   13.354
_cell_formula_units_Z            3
_cell_volume                     94.200
_exptl_crystal_density_diffrn    4.915
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_original_formula_sum        'Co O2 D'
_cod_database_code               9009885
_database_code_amcsd 0012992
Piezoelectric nonlinear optic CuGaS2 and CuInS2 crystal structure: Sublattice distortion in AIBIIIC2VI and AIIBIVC2V type chalcopyrites
Abrahams, S. C.; Bernstein, J. L.; Journal of Chemical Physics 59 (1973) 5415–5420; doi:10.1063/1.1679891

data_9009886
_publ_section_title
;
 Piezoelectric nonlinear optic CuGaS2 and CuInS2 crystal structure:
 Sublattice distortion in AIBIIIC2VI and AIIBIVC2V type chalcopyrites
;
_journal_name_full               'Journal of Chemical Physics'
_journal_page_first              5415
_journal_page_last               5420
_journal_paper_doi               10.1063/1.1679891
_journal_volume                  59
_journal_year                    1973
_chemical_compound_source        'Synthetic sample'
_chemical_formula_sum            'Cu Ga S2'
_chemical_name_mineral           Gallite
_space_group_IT_number           122
_symmetry_space_group_name_Hall  'I -4 2bw'
_symmetry_space_group_name_H-M   'I -4 2 d'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   5.34741
_cell_length_b                   5.34741
_cell_length_c                   10.47429
_cell_formula_units_Z            4
_cell_volume                     299.510
_database_code_amcsd             0013004
_exptl_crystal_density_diffrn    4.378
_cod_database_code               9009886
Piezoelectric nonlinear optic CuGaS2 and CuInS2 crystal structure: Sublattice distortion in AIBIIIC2VI and AIIBIVC2V type chalcopyrites Note: Synthetic sample
Abrahams, S. C.; Bernstein, J. L.; Journal of Chemical Physics 59 (1973) 5415–5420; doi:10.1063/1.1679891

data_9009887
_publ_section_title
;
 Piezoelectric nonlinear optic CuGaS2 and CuInS2 crystal structure:
 Sublattice distortion in AIBIIIC2VI and AIIBIVC2V type chalcopyrites
 Note: Synthetic sample
;
_journal_name_full               'Journal of Chemical Physics'
_journal_page_first              5415
_journal_page_last               5420
_journal_paper_doi               10.1063/1.1679891
_journal_volume                  59
_journal_year                    1973
_chemical_formula_sum            'Cu In S2'
_chemical_name_mineral           Roquesite
_space_group_IT_number           122
_symmetry_space_group_name_Hall  'I -4 2bw'
_symmetry_space_group_name_H-M   'I -4 2 d'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   5.52279
_cell_length_b                   5.52279
_cell_length_c                   11.13295
_cell_formula_units_Z            4
_cell_volume                     339.568
_database_code_amcsd             0013005
_exptl_crystal_density_diffrn    4.743
_cod_database_code               9009887
Crystal structure of Ca2Na2(CO3)3 (shortite) Note: Y- and z-coordinates of Ca adjusted to match reported bond lengths
Dickens, B.; Hyman, A.; Brown, W. E.; Journal of Research of the National Bureau of Standards - Physics and Chemistry  (1971) 129–135; doi:

data_9009888
_publ_section_title
;
 Crystal structure of Ca2Na2(CO3)3 (shortite)
 Note: Y- and z-coordinates of Ca adjusted to match reported bond lengths
;
_journal_name_full
;Journal of Research of the National Bureau of Standards - Physics and
 Chemistry
;
_journal_page_first              129
_journal_page_last               135
_journal_volume                  75A
_journal_year                    1971
_chemical_formula_sum            'C3 Ca2 Na2 O9'
_chemical_name_mineral           Shortite
_space_group_IT_number           38
_symmetry_space_group_name_Hall  'A 2 -2'
_symmetry_space_group_name_H-M   'A m m 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   4.947
_cell_length_b                   11.032
_cell_length_c                   7.108
_cell_formula_units_Z            2
_cell_volume                     387.921
_database_code_amcsd             0013288
_exptl_crystal_density_diffrn    2.621
_cod_original_formula_sum        'Ca2 Na2 C3 O9'
_cod_database_code               9009888
The crystal structures of CaNa2(CO3)2*5(H2O), synthetic gaylussite, and CaNa2(CO3)2*2(H2O), synthetic pirssonite
Dickens, B.; Brown, W. E.; Inorganic Chemistry 8 (1969) 2093–2103; doi:10.1021/ic50080a012

data_9009889
_publ_section_title
;
 The crystal structures of CaNa2(CO3)2*5(H2O), synthetic gaylussite,
 and CaNa2(CO3)2*2(H2O), synthetic pirssonite
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2093
_journal_page_last               2103
_journal_paper_doi               10.1021/ic50080a012
_journal_volume                  8
_journal_year                    1969
_chemical_compound_source        Synthetic
_chemical_formula_sum            'C2 H4 Ca Na2 O8'
_chemical_name_mineral           Pirssonite
_space_group_IT_number           43
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   11.340
_cell_length_b                   20.096
_cell_length_c                   6.034
_cell_volume                     1375.080
_database_code_amcsd             0012678
_exptl_crystal_density_diffrn    2.339
_cod_original_formula_sum        'Ca Na2 C2 O8 H4'
_cod_database_code               9009889
The crystal structures of CaNa2(CO3)2*5(H2O), synthetic gaylussite, and CaNa2(CO3)2*2(H2O), synthetic pirssonite
Dickens, B.; Brown, W. E.; Inorganic Chemistry 8 (1969) 2093–2103; doi:10.1021/ic50080a012

data_9009890
_publ_section_title
;
 The crystal structures of CaNa2(CO3)2*5(H2O), synthetic gaylussite,
 and CaNa2(CO3)2*2(H2O), synthetic pirssonite
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2093
_journal_page_last               2103
_journal_paper_doi               10.1021/ic50080a012
_journal_volume                  8
_journal_year                    1969
_chemical_compound_source        Synthetic
_chemical_formula_sum            'C2 H10 Ca Na2 O11'
_chemical_name_mineral           Gaylussite
_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                 127.84
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.361
_cell_length_b                   7.781
_cell_length_c                   11.209
_cell_volume                     989.154
_database_code_amcsd             0012679
_exptl_crystal_density_diffrn    1.989
_cod_original_formula_sum        'Ca Na2 C2 O11 H10'
_cod_database_code               9009890
Crystal structure of monoclinic sulfur Note: this is known as the beta phase of sulfur
Templeton, L. K.; Templeton, D. H.; Zalkin, A.; Inorganic Chemistry 15 (1976) 1999–2001; doi:10.1021/ic50162a059

data_9009891
_publ_section_title
;
 Crystal structure of monoclinic sulfur
 Note: this is known as the beta phase of sulfur
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1999
_journal_page_last               2001
_journal_paper_doi               10.1021/ic50162a059
_journal_volume                  15
_journal_year                    1976
_chemical_compound_source        Synthetic
_chemical_formula_sum            S8
_chemical_name_common            Sulfur-(beta)
_chemical_name_mineral           Sulphur
_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                 95.92
_cell_angle_gamma                90
_cell_length_a                   10.926
_cell_length_b                   10.855
_cell_length_c                   10.790
_cell_formula_units_Z            6
_cell_volume                     1272.888
_database_code_amcsd             0012682
_exptl_crystal_density_diffrn    2.008
_cod_original_formula_sum        S.75
_cod_database_code               9009891