LMucko/crystallography-open-database huggingface dataset:
Crystal structure of (LixK1-x)2CO3 (x = 0,0.43,0.5,0.62,1) by neutron powder diffraction analysis Sample: neutron powder diffraction refinement
Idemoto, Y.; Richardson, J. W.; Koura, N.; Kohara, S.; Loong, C. K.; Journal of Physics and Chemistry of Solids 59 (1998) 363–376; doi:10.1016/S0022-3697(97)00209-6

data_9009644
_publ_section_title
;
 Crystal structure of (LixK1-x)2CO3 (x = 0,0.43,0.5,0.62,1)
 by neutron powder diffraction analysis
 Sample: neutron powder diffraction refinement
;
_journal_name_full               'Journal of Physics and Chemistry of Solids'
_journal_page_first              363
_journal_page_last               376
_journal_paper_doi               10.1016/S0022-3697(97)00209-6
_journal_volume                  59
_journal_year                    1998
_chemical_formula_structural     K2CO3
_chemical_formula_sum            'C K2 O3'
_space_group_crystal_system      monoclinic
_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                 98.703
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.63961
_cell_length_b                   9.83912
_cell_length_c                   6.87407
_cell_volume                     377.042
_database_code_amcsd             0013249
_exptl_crystal_density_diffrn    2.435
_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        'K2 C O3'
_cod_database_code               9009644
_amcsd_formula_title             K2CO3
Crystal structure of (LixK1-x)2CO3 (x = 0,0.43,0.5,0.62,1) by neutron powder diffraction analysis Sample: single crystal X-ray diffraction refinement Note: y(K1) changed to match reported bond lengths
Idemoto, Y.; Richardson, J. W.; Koura, N.; Kohara, S.; Loong, C. K.; Journal of Physics and Chemistry of Solids 59 (1998) 363–376; doi:10.1016/S0022-3697(97)00209-6

data_9009645
_publ_section_title
;
 Crystal structure of (LixK1-x)2CO3 (x = 0,0.43,0.5,0.62,1)
 by neutron powder diffraction analysis
 Sample: single crystal X-ray diffraction refinement
 Note: y(K1) changed to match reported bond lengths
;
_journal_name_full               'Journal of Physics and Chemistry of Solids'
_journal_page_first              363
_journal_page_last               376
_journal_paper_doi               10.1016/S0022-3697(97)00209-6
_journal_volume                  59
_journal_year                    1998
_chemical_formula_structural     K2CO3
_chemical_formula_sum            'C K2 O3'
_space_group_crystal_system      monoclinic
_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                 98.8
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.64
_cell_length_b                   9.80
_cell_length_c                   6.88
_cell_volume                     375.795
_database_code_amcsd             0013250
_exptl_crystal_density_diffrn    2.443
_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        'K2 C O3'
_cod_database_code               9009645
_amcsd_formula_title             K2CO3
Crystal structure of (LixK1-x)2CO3 (x = 0,0.43,0.5,0.62,1) by neutron powder diffraction analysis Note: occupancies invented to match formula
Idemoto, Y.; Richardson, J. W.; Koura, N.; Kohara, S.; Loong, C. K.; Journal of Physics and Chemistry of Solids 59 (1998) 363–376; doi:10.1016/S0022-3697(97)00209-6

data_9009646
_publ_section_title
;
 Crystal structure of (LixK1-x)2CO3 (x = 0,0.43,0.5,0.62,1)
 by neutron powder diffraction analysis
 Note: occupancies invented to match formula
;
_journal_name_full               'Journal of Physics and Chemistry of Solids'
_journal_page_first              363
_journal_page_last               376
_journal_paper_doi               10.1016/S0022-3697(97)00209-6
_journal_volume                  59
_journal_year                    1998
_chemical_formula_structural     (Li.43K.57)2CO3
_chemical_formula_sum            'C K1.14 Li0.86 O3'
_space_group_crystal_system      monoclinic
_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                 127.422
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.2232
_cell_length_b                   7.0769
_cell_length_c                   7.5951
_cell_volume                     308.337
_database_code_amcsd             0013251
_exptl_crystal_density_diffrn    2.381
_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.86 K1.14 C O3'
_cod_database_code               9009646
_amcsd_formula_title             (Li.43K.57)2CO3
Structure and crystal chemistry of Ti3SiC2 Note: a MAX phase
Kisi, E. H.; Crossley, J. A. A.; Myhra, S.; Barsoum, M. W.; Journal of Physics and Chemistry of Solids 59 (1998) 1437–1443; doi:10.1016/S0022-3697(98)00226-1

data_9009647
_publ_section_title
;
 Structure and crystal chemistry of Ti3SiC2
 Note: a MAX phase
;
_journal_name_full               'Journal of Physics and Chemistry of Solids'
_journal_page_first              1437
_journal_page_last               1443
_journal_paper_doi               10.1016/S0022-3697(98)00226-1
_journal_volume                  59
_journal_year                    1998
_chemical_formula_structural     Ti3SiC2
_chemical_formula_sum            'C2 Si Ti3'
_space_group_IT_number           194
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   3.0575
_cell_length_b                   3.0575
_cell_length_c                   17.6235
_cell_formula_units_Z            2
_cell_volume                     142.678
_database_code_amcsd             0013252
_exptl_crystal_density_diffrn    4.556
_cod_original_formula_sum        'Ti3 Si C2'
_cod_database_code               9009647
_amcsd_formula_title             Ti3SiC2
Structural and spectroscopic characterization of the quenched hexacelsian
Kremenovic, A.; Colomban, P.; Piriou, B.; Massiot, D.; Florian, P.; Journal of Physics and Chemistry of Solids 64 (2003) 2253–2268; doi:10.1016/S0022-3697(03)00252-X

data_9009648
_publ_section_title
;
 Structural and spectroscopic characterization of the quenched hexacelsian
;
_journal_name_full               'Journal of Physics and Chemistry of Solids'
_journal_page_first              2253
_journal_page_last               2268
_journal_paper_doi               10.1016/S0022-3697(03)00252-X
_journal_volume                  64
_journal_year                    2003
_chemical_formula_sum            'Al2 Ba0.99 Eu0.01 O8 Si2'
_chemical_name_mineral           Hexacelsian
_space_group_IT_number           193
_symmetry_space_group_name_Hall  '-P 6c 2'
_symmetry_space_group_name_H-M   'P 63/m c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   5.2920
_cell_length_b                   5.2920
_cell_length_c                   15.557
_cell_formula_units_Z            2
_cell_volume                     377.308
_database_code_amcsd             0013253
_exptl_crystal_density_diffrn    3.306
_cod_original_formula_sum        '(Ba.99 Eu.01) (Si2 Al2) O8'
_cod_database_code               9009648
Arizona porphyry copper/hydrothermal deposits II: Crystal structure of ajoite, (K+Na)3Cu20Al3Si29O76(OH)16*~8H2O
Pluth, J. J.; Smith, J. V.; Proceedings of the National Academy of Sciences of the United States of America 99 (2002) 11002–11005; doi:10.1073/pnas.132391299

data_9009649
_publ_section_title
;
 Arizona porphyry copper/hydrothermal deposits II:
 Crystal structure of ajoite, (K+Na)3Cu20Al3Si29O76(OH)16*~8H2O
;
_journal_name_full
;Proceedings of the National Academy of Sciences of the United States of
 America
;
_journal_page_first              11002
_journal_page_last               11005
_journal_paper_doi               10.1073/pnas.132391299
_journal_volume                  99
_journal_year                    2002
_chemical_formula_sum            'Al1.5 Cu10 H12 K0.5 O48 Si14.5'
_chemical_name_mineral           Ajoite
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                110.833
_cell_angle_beta                 107.208
_cell_angle_gamma                105.680
_cell_formula_units_Z            2
_cell_length_a                   13.634
_cell_length_b                   13.687
_cell_length_c                   14.522
_cell_volume                     2195.009
_database_code_amcsd             0015331
_exptl_crystal_density_diffrn    2.849
_cod_original_formula_sum        'K.5 Cu10 Si14.5 Al1.5 O48 H12'
_cod_database_code               9009649
The crystal structure of arsenic at 4.2, 78 and 299 K Sample: T = 4.2 K
Schiferl, D.; Barrett, C. S.; Journal of Applied Crystallography 2 (1969) 30–36; doi:10.1107/S0021889869006443

data_9009650
_publ_section_title
;
 The crystal structure of arsenic at 4.2, 78 and 299 K
 Sample: T = 4.2 K
;
_journal_coden_ASTM              JACGAR
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              30
_journal_page_last               36
_journal_paper_doi               10.1107/S0021889869006443
_journal_volume                  2
_journal_year                    1969
_chemical_formula_sum            As
_chemical_name_common            Arsenic
_chemical_name_mineral           Arsenic
_chemical_name_systematic        Arsenic
_space_group_IT_number           166
_space_group_name_Hall           '-R 3 2"'
_space_group_name_H-M_alt        'R -3 m :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   3.7597
_cell_length_b                   3.7597
_cell_length_c                   10.4412
_cell_volume                     127.817
_diffrn_ambient_temperature      4.2
_exptl_crystal_density_diffrn    2.920
_cod_duplicate_entry             5000219
_cod_original_sg_symbol_H-M      'R 3 m'
_cod_database_code               9009650
The crystal structure of arsenic at 4.2, 78 and 299 K Sample: T = 78 K
Schiferl, D.; Barrett, C. S.; Journal of Applied Crystallography 2 (1969) 30–36; doi:10.1107/S0021889869006443

data_9009651
_publ_section_title
;
 The crystal structure of arsenic at 4.2, 78 and 299 K
 Sample: T = 78 K
;
_journal_coden_ASTM              JACGAR
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              30
_journal_page_last               36
_journal_paper_doi               10.1107/S0021889869006443
_journal_volume                  2
_journal_year                    1969
_chemical_formula_sum            As
_chemical_name_common            Arsenic
_chemical_name_mineral           Arsenic
_chemical_name_systematic        Arsenic
_space_group_IT_number           166
_space_group_name_Hall           '-R 3 2"'
_space_group_name_H-M_alt        'R -3 m :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   3.7595(1)
_cell_length_b                   3.7595(1)
_cell_length_c                   10.4573(2)
_cell_volume                     128.000
_diffrn_ambient_temperature      78
_exptl_crystal_density_diffrn    5.832
_cod_database_code               9009651
The crystal structure of arsenic at 4.2, 78 and 299 K Sample: T = 299 K
Schiferl, D.; Barrett, C. S.; Journal of Applied Crystallography 2 (1969) 30–36; doi:10.1107/S0021889869006443

data_9009652
_publ_section_title
;
 The crystal structure of arsenic at 4.2, 78 and 299 K
 Sample: T = 299 K
;
_journal_coden_ASTM              JACGAR
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              30
_journal_page_last               36
_journal_paper_doi               10.1107/S0021889869006443
_journal_volume                  2
_journal_year                    1969
_chemical_formula_sum            As
_chemical_name_common            Arsenic
_chemical_name_mineral           Arsenic
_chemical_name_systematic        Arsenic
_space_group_IT_number           166
_space_group_name_Hall           '-R 3 2"'
_space_group_name_H-M_alt        'R -3 m :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   3.7598
_cell_length_b                   3.7598
_cell_length_c                   10.5475
_cell_volume                     129.125
_diffrn_ambient_temperature      299
_exptl_crystal_density_diffrn    5.781
_cod_database_code               9009652
The crystal structure of arsenic at 4.2, 78 and 299 K Sample: T = 4.2 K
Schiferl, D.; Barrett, C. S.; Journal of Applied Crystallography 2 (1969) 30–36; doi:10.1107/S0021889869006443

data_9009653
_publ_section_title
;
 The crystal structure of arsenic at 4.2, 78 and 299 K
 Sample: T = 4.2 K
;
_journal_coden_ASTM              JACGAR
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              30
_journal_page_last               36
_journal_paper_doi               10.1107/S0021889869006443
_journal_volume                  2
_journal_year                    1969
_chemical_formula_sum            Sb
_chemical_name_common            Antimony
_chemical_name_mineral           Antimony
_chemical_name_systematic        Antimony
_space_group_IT_number           166
_space_group_name_Hall           '-R 3 2"'
_space_group_name_H-M_alt        'R -3 m :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   4.3007
_cell_length_b                   4.3007
_cell_length_c                   11.2220
_cell_volume                     179.754
_diffrn_ambient_temperature      4.2
_exptl_crystal_density_diffrn    6.748
_cod_database_code               9009653
The crystal structure of arsenic at 4.2, 78 and 299 K Sample: T = 78 K
Schiferl, D.; Barrett, C. S.; Journal of Applied Crystallography 2 (1969) 30–36; doi:10.1107/S0021889869006443

data_9009654
_publ_section_title
;
 The crystal structure of arsenic at 4.2, 78 and 299 K
 Sample: T = 78 K
;
_journal_coden_ASTM              JACGAR
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              30
_journal_page_last               36
_journal_paper_doi               10.1107/S0021889869006443
_journal_volume                  2
_journal_year                    1969
_chemical_formula_sum            Sb
_chemical_name_common            Antimony
_chemical_name_mineral           Antimony
_chemical_name_systematic        Antimony
_space_group_IT_number           166
_space_group_name_Hall           '-R 3 2"'
_space_group_name_H-M_alt        'R -3 m :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   4.3012
_cell_length_b                   4.3012
_cell_length_c                   11.2320
_cell_volume                     179.956
_diffrn_ambient_temperature      78
_exptl_crystal_density_diffrn    6.741
_cod_database_code               9009654
The crystal structure of arsenic at 4.2, 78 and 299 K Sample: T = 299 K
Schiferl, D.; Barrett, C. S.; Journal of Applied Crystallography 2 (1969) 30–36; doi:10.1107/S0021889869006443

data_9009655
_publ_section_title
;
 The crystal structure of arsenic at 4.2, 78 and 299 K
 Sample: T = 299 K
;
_journal_coden_ASTM              JACGAR
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              30
_journal_page_last               36
_journal_paper_doi               10.1107/S0021889869006443
_journal_volume                  2
_journal_year                    1969
_chemical_formula_sum            Sb
_chemical_name_common            Antimony
_chemical_name_mineral           Antimony
_chemical_name_systematic        Antimony
_space_group_IT_number           166
_space_group_name_Hall           '-R 3 2"'
_space_group_name_H-M_alt        'R -3 m :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   4.3084
_cell_length_b                   4.3084
_cell_length_c                   11.2740
_cell_volume                     181.234
_diffrn_ambient_temperature      299
_exptl_crystal_density_diffrn    6.693
_cod_database_code               9009655
The crystal structure of arsenic at 4.2, 78 and 299 K Sample: T = 4.2 K
Schiferl, D.; Barrett, C. S.; Journal of Applied Crystallography 2 (1969) 30–36; doi:10.1107/S0021889869006443

data_9009656
_publ_section_title
;
 The crystal structure of arsenic at 4.2, 78 and 299 K
 Sample: T = 4.2 K
;
_journal_coden_ASTM              JACGAR
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              30
_journal_page_last               36
_journal_paper_doi               10.1107/S0021889869006443
_journal_volume                  2
_journal_year                    1969
_chemical_formula_sum            Bi
_chemical_name_common            Bismuth
_chemical_name_mineral           Bismuth
_chemical_name_systematic        Bismuth
_space_group_IT_number           166
_space_group_name_Hall           '-R 3 2"'
_space_group_name_H-M_alt        'R -3 m :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   4.5330
_cell_length_b                   4.5330
_cell_length_c                   11.797
_cell_volume                     209.930
_diffrn_ambient_temperature      4.2
_exptl_crystal_density_diffrn    9.918
_cod_database_code               9009656
The crystal structure of arsenic at 4.2, 78 and 299 K Sample: T = 78 K
Schiferl, D.; Barrett, C. S.; Journal of Applied Crystallography 2 (1969) 30–36; doi:10.1107/S0021889869006443

data_9009657
_publ_section_title
;
 The crystal structure of arsenic at 4.2, 78 and 299 K
 Sample: T = 78 K
;
_journal_coden_ASTM              JACGAR
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              30
_journal_page_last               36
_journal_paper_doi               10.1107/S0021889869006443
_journal_volume                  2
_journal_year                    1969
_chemical_formula_sum            Bi
_chemical_name_common            Bismuth
_chemical_name_mineral           Bismuth
_chemical_name_systematic        Bismuth
_space_group_IT_number           166
_space_group_name_Hall           '-R 3 2"'
_space_group_name_H-M_alt        'R -3 m :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   4.5350
_cell_length_b                   4.5350
_cell_length_c                   11.814
_cell_volume                     210.418
_diffrn_ambient_temperature      78
_exptl_crystal_density_diffrn    9.895
_cod_database_code               9009657
The crystal structure of arsenic at 4.2, 78 and 299 K Sample: T = 298 K
Schiferl, D.; Barrett, C. S.; Journal of Applied Crystallography 2 (1969) 30–36; doi:10.1107/S0021889869006443

data_9009658
_publ_section_title
;
 The crystal structure of arsenic at 4.2, 78 and 299 K
 Sample: T = 298 K
;
_journal_coden_ASTM              JACGAR
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              30
_journal_page_last               36
_journal_paper_doi               10.1107/S0021889869006443
_journal_volume                  2
_journal_year                    1969
_chemical_formula_sum            Bi
_chemical_name_common            Bismuth
_chemical_name_mineral           Bismuth
_chemical_name_systematic        Bismuth
_space_group_IT_number           166
_space_group_name_Hall           '-R 3 2"'
_space_group_name_H-M_alt        'R -3 m :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   4.5460
_cell_length_b                   4.5460
_cell_length_c                   11.862
_cell_volume                     212.299
_diffrn_ambient_temperature      298
_exptl_crystal_density_diffrn    9.808
_cod_database_code               9009658
Correction for preferred orientation in Rietveld refinement Sample: II, refined with correction for texture Note: Synthetic sample
Ahtee, M.; Nurmela, M.; Suortti, P.; Jarvinen, M.; Journal of Applied Crystallography 22 (1989) 261–268; doi:10.1107/S0021889889000725

data_9009659
_publ_section_title
;
 Correction for preferred orientation in Rietveld refinement
 Sample: II, refined with correction for texture
 Note: Synthetic sample
;
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              261
_journal_page_last               268
_journal_paper_doi               10.1107/S0021889889000725
_journal_volume                  22
_journal_year                    1989
_chemical_formula_sum            'N Na O3'
_chemical_name_mineral           Nitratine
_space_group_IT_number           167
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   5.0718
_cell_length_b                   5.0718
_cell_length_c                   16.8336
_cell_formula_units_Z            6
_cell_volume                     375.001
_database_code_amcsd             0012858
_exptl_crystal_density_diffrn    2.258
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_original_formula_sum        'Na N O3'
_cod_database_code               9009659
Accuracy of XRPD QPA using the combined Rietveld-RIR method Locality: Vallerano, Rome, Italy
Gualtieri, A. F.; Journal of Applied Crystallography 33 (2000) 267–278; doi:10.1107/S002188989901643X

data_9009660
_publ_section_title
;
 Accuracy of XRPD QPA using the combined Rietveld-RIR method
 Locality: Vallerano, Rome, Italy
;
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              267
_journal_page_last               278
_journal_paper_doi               10.1107/S002188989901643X
_journal_volume                  33
_journal_year                    2000
_chemical_formula_sum            'Al3.2 Ca0.78 H7.5 K1.22 Na0.41 O21.13 Si4.8'
_chemical_name_mineral           Phillipsite-K
_space_group_IT_number           11
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 124.2711
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.8881
_cell_length_b                   14.4040
_cell_length_c                   8.6848
_cell_volume                     1022.202
_exptl_crystal_density_diffrn    2.129
_cod_original_formula_sum        'K1.22 Ca.78 Na.41 (Si4.8 Al3.2) O21.13 H7.5'
_cod_database_code               9009660