LMucko/crystallography-open-database huggingface dataset:
Die Kristallstruktur des wasserfreien Magnesiumjodids und Calciumjodids.
Blum, H; Zeitschrift fuer Physikalische Chemie, Abteilung B: Chemie der Elementarprozesse, Aufbau der Materie 22 (1933) 298–304; doi:

data_1010836
_publ_section_title
;
Die Kristallstruktur des wasserfreien Magnesiumjodids und Calciumjodids.
;
_journal_coden_ASTM              ZPCBAL
_journal_name_full
;
Zeitschrift fuer Physikalische Chemie, Abteilung B: Chemie der
Elementarprozesse, Aufbau der Materie
;
_journal_page_first              298
_journal_page_last               304
_journal_volume                  22
_journal_year                    1933
_chemical_formula_structural     'Ca I2'
_chemical_formula_sum            'Ca I2'
_chemical_name_systematic        'Calcium iodide'
_space_group_IT_number           164
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      164
_symmetry_space_group_name_Hall  '-P 3 2"'
_symmetry_space_group_name_H-M   'P -3 m 1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   4.48(2)
_cell_length_b                   4.48(2)
_cell_length_c                   6.96(3)
_cell_volume                     121.0
_exptl_crystal_density_meas      3.96
_cod_depositor_comments
;
 Adding the _citation_author_ordinal data item.

 Antanas Vaitkus,
 2018-08-07

Coordinates in this entry were found by Dr. Prof. Ren\'e Boer\'e and
send by e-mail:

> From: "Boere, Rene" <boere@??????.ca>
> To:   "Saulius Gra\<zulis" <grazulis@??????.lt>
> Date: 2012-02-06 00:04
>
> ... We too do not have the Blum article but I have requested the
> library to get me a copy.  I have edited your CIF file to give a
> structure which is very close to octahedral (linear for all I-Ca-I
> trans links, close to but not exact 90 deg I-Ca-I cis links.) If
> Blum reports any different from this I will let you know once I
> receive the article.  I obtained these coordinates from the
> supporting information to a paper:
> http://0-pubs.acs.org.darius.uleth.ca/doi/suppl/10.1021/jp108237x/suppl_file/jp108237x_si_001.pdf
> 
> The paper is: Cory M. Widdifield and David L. Bryce, J. Phys. Chem. A,
> 2010, 114 (40), pp 10810--10823. These authors cite Blum as the source
> of the structural data. There does not seem to have been a
> redetermination undertaken since 1933.
> 
> With best regards,
> Ren\'e Boer\'e

Saulius Gra\<zulis
2012-02-06

;
_cod_database_code               1010836
Austauschreaktionen zwischen fein verteilten kristallinen Phasen und Gasen.
Hertel, E; Holt, H von; Zeitschrift fuer Physikalische Chemie, Abteilung B: Chemie der Elementarprozesse, Aufbau der Materie 28 (1935) 393–401; doi:10.1524/zpch.1961.28.5_6.393

data_1010837
_chemical_name_systematic          'Zinc dichromium sulfide'
_chemical_formula_structural       'Zn Cr2 S4'
_chemical_formula_sum              'Cr2 S4 Zn'
_publ_section_title
;
Austauschreaktionen zwischen fein verteilten kristallinen Phasen und
Gasen.
;
_journal_name_full
;
Zeitschrift fuer Physikalische Chemie, Abteilung B: Chemie der
Elementarprozesse, Aufbau der Materie
;
_journal_coden_ASTM                ZPCBAL
_journal_volume                    28
_journal_year                      1935
_journal_page_first                393
_journal_page_last                 401
_cell_length_a                     9.8
_cell_length_b                     9.8
_cell_length_c                     9.8
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       941.2
_cell_formula_units_Z              8
_cod_database_code 1010837
_journal_paper_doi 10.1524/zpch.1961.28.5_6.393
Die Struktur des Berylliumcarbids Be~2~ C.
Stackelberg, M von; Quatram, F; Zeitschrift fuer Physikalische Chemie, Abteilung B: Chemie der Elementarprozesse, Aufbau der Materie 27 (1934) 50–52; doi:

data_1010838
_publ_section_title              'Die Struktur des Berylliumcarbids Be~2~ C.'
_journal_coden_ASTM              ZPCBAL
_journal_name_full
;
Zeitschrift fuer Physikalische Chemie, Abteilung B: Chemie der
Elementarprozesse, Aufbau der Materie
;
_journal_page_first              50
_journal_page_last               52
_journal_volume                  27
_journal_year                    1934
_chemical_formula_structural     'Be2 C'
_chemical_formula_sum            'C Be2'
_chemical_name_systematic        'Beryllium carbide'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.33(1)
_cell_length_b                   4.33(1)
_cell_length_c                   4.33(1)
_cell_volume                     81.2
_exptl_crystal_density_meas      2.32
_cod_original_formula_sum        'Be2 C'
_cod_database_code               1010838
Die Struktur von Aluminiumborid Al B~2~
Hofmann, W; Jaeniche, W; Zeitschrift fuer Physikalische Chemie, Abteilung B: Chemie der Elementarprozesse, Aufbau der Materie 31 (1936) 214–222; doi:

data_1010839
_chemical_name_systematic          'Aluminium boride (1/2)'
_chemical_formula_structural       'Al B2'
_chemical_formula_sum              'Al B2'
_publ_section_title                'Die Struktur von Aluminiumborid Al B~2~'
_journal_name_full
;
Zeitschrift fuer Physikalische Chemie, Abteilung B: Chemie der
Elementarprozesse, Aufbau der Materie
;
_journal_coden_ASTM                ZPCBAL
_journal_volume                    31
_journal_year                      1936
_journal_page_first                214
_journal_page_last                 222
_cell_length_a                     3.00(1)
_cell_length_b                     3.00(1)
_cell_length_c                     3.25(1)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  120
_cell_volume                       25.3
_cell_formula_units_Z              1
_exptl_crystal_density_meas        2.84
_cod_database_code 1010839
Kristallstruktur und Zusammensetzung des rhombischen Kobaltsilicides.
Boren, B; Stahl, S; Westgren, A; Zeitschrift fuer Physikalische Chemie, Abteilung B: Chemie der Elementarprozesse, Aufbau der Materie 29 (1935) 231–235; doi:

data_1010840
_chemical_name_systematic          'Cobalt silicide'
_chemical_formula_structural       'Co2 Si'
_chemical_formula_sum              'Co2 Si'
_publ_section_title
;
Kristallstruktur und Zusammensetzung des rhombischen Kobaltsilicides.
;
_journal_name_full
;
Zeitschrift fuer Physikalische Chemie, Abteilung B: Chemie der
Elementarprozesse, Aufbau der Materie
;
_journal_coden_ASTM                ZPCBAL
_journal_volume                    29
_journal_year                      1935
_journal_page_first                231
_journal_page_last                 235
_cell_length_a                     7.095(3)
_cell_length_b                     4.908(3)
_cell_length_c                     3.730(3)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       129.9
_cell_formula_units_Z              4
_cod_database_code 1010840
Die Kristallstruktur von Radiumfluorid.
Schulze, G E R; Zeitschrift fuer Physikalische Chemie, Abteilung B: Chemie der Elementarprozesse, Aufbau der Materie 32 (1936) 430–432; doi:

data_1010841
_chemical_name_systematic          'Radium fluoride'
_chemical_formula_structural       'Ra F2'
_chemical_formula_sum              'F2 Ra'
_publ_section_title                'Die Kristallstruktur von Radiumfluorid.'
loop_
_publ_author_name                  'Schulze, G E R'
_journal_name_full
;
Zeitschrift fuer Physikalische Chemie, Abteilung B: Chemie der
Elementarprozesse, Aufbau der Materie
;
_journal_coden_ASTM                ZPCBAL
_journal_volume                    32
_journal_year                      1936
_journal_page_first                430
_journal_page_last                 432
_cell_length_a                     6.368(3)
_cell_length_b                     6.368(3)
_cell_length_c                     6.368(3)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       258.2
_cell_formula_units_Z              4
_cod_database_code 1010841
Rotation von Anionpolyedern in kubischen Kristallgittern. III. Die Nitrate
Finbak, Chr.; Hassel, O.; Zeitschrift fuer Physikalische Chemie, Abteilung B: Chemie der Elementarprozesse, Aufbau der Materie 35 (1937) 25–28; doi:10.1515/zpch-1937-3504

data_1010842
_publ_section_title
;
 Rotation von Anionpolyedern in kubischen Kristallgittern. III. Die Nitrate
;
_journal_coden_ASTM              ZPCBAL
_journal_issue                   1
_journal_name_full
;
 Zeitschrift fuer Physikalische Chemie, Abteilung B: Chemie der
 Elementarprozesse, Aufbau der Materie
;
_journal_page_first              25
_journal_page_last               28
_journal_paper_doi               10.1515/zpch-1937-3504
_journal_volume                  35
_journal_year                    1937
_chemical_formula_structural     'Cs N O3'
_chemical_formula_sum            'Cs N O3'
_chemical_name_systematic        'Caesium nitrate'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   4.49
_cell_length_b                   4.49
_cell_length_c                   4.49
_cell_volume                     90.5
_cod_database_code               1010842
Roentgenographische Studien am Abbau komplexer Eisencyanide.
Brill, R; Mark, H; Zeitschrift fuer Physikalische Chemie (Leipzig) 133 (1928) 443–455; doi:

data_1010843
_publ_section_title
;
Roentgenographische Studien am Abbau komplexer Eisencyanide.
;
_journal_coden_ASTM              ZPCLAH
_journal_name_full
;
Zeitschrift fuer Physikalische Chemie (Leipzig)
;
_journal_page_first              443
_journal_page_last               455
_journal_volume                  133
_journal_year                    1928
_chemical_formula_structural     '(N H4)4 Fe (C N)6'
_chemical_formula_sum            'C6 H16 Fe N10'
_chemical_name_systematic        'Tetrakis(ammonium) iron cyanide'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            0
_cell_length_a                   2.863
_cell_length_b                   2.863
_cell_length_c                   2.863
_cell_volume                     23.5
_cod_database_code               1010843
The structure of Caesium Enneachlordiarsenite
Hoard, J L; Goldstein, L; Journal of Chemical Physics 3 (1935) 117–122; doi:10.1063/1.1749606

data_1010844
_chemical_name_systematic          'Tricaesium diarsenic chloride'
_chemical_formula_structural       'Cs3 As2 Cl9'
_chemical_formula_sum              'As2 Cl9 Cs3'
_publ_section_title
;
The structure of Caesium Enneachlordiarsenite
;
_journal_name_full                 'Journal of Chemical Physics'
_journal_coden_ASTM                JCPSA6
_journal_volume                    3
_journal_year                      1935
_journal_page_first                117
_journal_page_last                 122
_cell_length_a                     7.37
_cell_length_b                     7.37
_cell_length_c                     8.91
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  120
_cell_volume                       419.1
_cell_formula_units_Z              1
_cod_database_code 1010844
_journal_paper_doi 10.1063/1.1749606
Structure of Potassium Tetroxide
Kassatochkin, W; Kotow, W; Journal of Chemical Physics 4 (1936) 458–458; doi:

data_1010845
_publ_section_title              'Structure of Potassium Tetroxide'
_journal_coden_ASTM              JCPSA6
_journal_name_full               'Journal of Chemical Physics'
_journal_page_first              458
_journal_page_last               458
_journal_volume                  4
_journal_year                    1936
_chemical_formula_structural     'K2 O4'
_chemical_formula_sum            'K2 O4'
_chemical_name_systematic        'Dipotassium hyperoxide'
_space_group_IT_number           139
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      139
_symmetry_space_group_name_Hall  '-I 4 2'
_symmetry_space_group_name_H-M   'I 4/m m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.7
_cell_length_b                   5.7
_cell_length_c                   6.72
_cell_volume                     218.3
_exptl_crystal_density_meas      2.16
_cod_database_code               1010845
The Crystal Structure of Ca S O~4~ C O (N H~2~)~2~
Hendricks, S B; Journal of Physical Chemistry 37 (1933) 1109–1122; doi:10.1021/j150351a004

data_1010846
_publ_section_title
;
The Crystal Structure of Ca S O~4~ C O (N H~2~)~2~
;
_journal_coden_ASTM              JPCHAX
_journal_name_full               'Journal of Physical Chemistry'
_journal_page_first              1109
_journal_page_last               1122
_journal_paper_doi               10.1021/j150351a004
_journal_volume                  37
_journal_year                    1933
_chemical_formula_structural     'Ca S O4 (C O (N H2)2)4'
_chemical_formula_sum            'C4 H16 Ca N8 O8 S'
_chemical_name_systematic        'Calcium sulfate tetraurea'
_cell_angle_alpha                91.4
_cell_angle_beta                 90.38
_cell_angle_gamma                86.89
_cell_formula_units_Z            4
_cell_length_a                   14.74
_cell_length_b                   14.95
_cell_length_c                   6.47
_cell_volume                     1423.2
_cod_database_code               1010846
Note on the Crystal Lattice of Samarium Sulphate Octo-Hydrate
Zachariasen, W H; Journal of Chemical Physics 3 (1935) 197–198; doi:

data_1010847
_publ_section_title
;
Note on the Crystal Lattice of Samarium Sulphate Octo-Hydrate
;
_journal_coden_ASTM              JCPSA6
_journal_name_full               'Journal of Chemical Physics'
_journal_page_first              197
_journal_page_last               198
_journal_volume                  3
_journal_year                    1935
_chemical_formula_structural     'Sm S O4 (H2 O)8'
_chemical_formula_sum            'H16 O12 S Sm'
_chemical_name_systematic        'Samarium(II) sulfate octahydrate'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_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                 118.3
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.30(6)
_cell_length_b                   6.76(3)
_cell_length_c                   13.53(5)
_cell_volume                     1634.8
_cod_database_code               1010847
The Crystal Structure of Thallium Trithionate, Tl~2~ S~3~ O~6~
Ketelaar, J A A; Sanders, J K; Journal of Chemical Physics 4 (1936) 621–621; doi:10.1063/1.1749917

data_1010848
_publ_section_title
;
The Crystal Structure of Thallium Trithionate, Tl~2~ S~3~ O~6~
;
_journal_coden_ASTM              JCPSA6
_journal_name_full               'Journal of Chemical Physics'
_journal_page_first              621
_journal_page_last               621
_journal_paper_doi               10.1063/1.1749917
_journal_volume                  4
_journal_year                    1936
_chemical_formula_structural     'Tl2 S3 O6'
_chemical_formula_sum            'O6 S3 Tl2'
_chemical_name_systematic        'Thallium trithionate'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_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                 91
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.20(5)
_cell_length_b                   7.45(2)
_cell_length_c                   7.58(2)
_cell_volume                     745.3
_exptl_crystal_density_meas      5.08
_cod_database_code               1010848
On Lead Oxides. II. Hydrous, Normal and Active Lead Monoxides
Clark, G L; Tyler, W P; Journal of the American Chemical Society 61 (1939) 58–65; doi:10.1021/ja01870a016

data_1010849
_chemical_name_systematic          'Pentakis(lead oxide) dihydrate'
_chemical_formula_structural       '(Pb O)5 (H2 O)2'
_chemical_formula_sum              'H4 O7 Pb5'
_publ_section_title
;
On Lead Oxides. II. Hydrous, Normal and Active Lead Monoxides
;
_journal_name_full                 'Journal of the American Chemical Society'
_journal_coden_ASTM                JACSAT
_journal_volume                    61
_journal_year                      1939
_journal_page_first                58
_journal_page_last                 65
_cell_length_a                     5.93
_cell_length_b                     4.65
_cell_length_c                     6.36
_cell_angle_alpha                  90
_cell_angle_beta                   105.78
_cell_angle_gamma                  90
_cell_volume                       168.8
_cell_formula_units_Z              1
_cod_database_code 1010849
_journal_paper_doi 10.1021/ja01870a016
Crystal-Chemical Studies of the Alums. II. The Purple Chrome Alums
Klug, H P; Journal of the American Chemical Society 62 (1940) 2992–2993; doi:10.1021/ja01868a027

data_1010850
_publ_section_title
;
Crystal-Chemical Studies of the Alums. II. The Purple Chrome Alums
;
_journal_coden_ASTM              JACSAT
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2992
_journal_page_last               2993
_journal_paper_doi               10.1021/ja01868a027
_journal_volume                  62
_journal_year                    1940
_chemical_formula_structural     'Tl Cr (S O4)2 (H2 O)12'
_chemical_formula_sum            'Cr H24 O20 S2 Tl'
_chemical_name_systematic        'Thallium chromium sulfate dodecahydrate'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            0
_cell_length_a                   12.238(1)
_cell_length_b                   12.238(1)
_cell_length_c                   12.238(1)
_cell_volume                     1832.9
_cod_original_formula_sum        'H24 Cr O20 S2 Tl'
_cod_database_code               1010850
The Formula of Ammonium Paramolybdate
Sturdivant, J H; Journal of the American Chemical Society 59 (1937) 630–631; doi:10.1021/ja01283a010

data_1010851
_publ_section_title              'The Formula of Ammonium Paramolybdate'
_journal_coden_ASTM              JACSAT
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              630
_journal_page_last               631
_journal_paper_doi               10.1021/ja01283a010
_journal_volume                  59
_journal_year                    1937
_chemical_formula_structural     '(N H4)6 (Mo7 O24) (H2 O)4'
_chemical_formula_sum            'H32 Mo7 N6 O28'
_chemical_name_systematic        'Ammonium heptamolybdate tetrahydrate'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_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                 116.0(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.382
_cell_length_b                   36.125(8)
_cell_length_c                   10.464
_cell_volume                     2847.8
_cod_database_code               1010851
The Structure of Semipermeable Membranes of Inorganic Salts.
Fordham, S; Tyson, J T; Journal of the Chemical Society 1937 (1937) 483–487; doi:

data_1010852
_chemical_name_systematic          'Copper iron cyanide'
_chemical_formula_structural       'Cu Fe (C N)4'
_chemical_formula_sum              'Cu Fe N4'
_publ_section_title
;
The Structure of Semipermeable Membranes of Inorganic Salts.
;
_journal_name_full                 'Journal of the Chemical Society'
_journal_coden_ASTM                JCSOA9
_journal_volume                    1937
_journal_year                      1937
_journal_page_first                483
_journal_page_last                 487
_cell_length_a                     4.98
_cell_length_b                     4.98
_cell_length_c                     4.98
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       123.5
_cell_formula_units_Z              1
_cod_database_code 1010852
The Structure of Semipermeable Membranes of Inorganic Salts.
Fordham, S; Tyson, J T; Journal of the Chemical Society 1937 (1937) 483–487; doi:

data_1010853
_chemical_name_systematic          'Lead iron cyanide'
_chemical_formula_structural       'Pb Fe (C N)4'
_chemical_formula_sum              'Fe N4 Pb'
_publ_section_title
;
The Structure of Semipermeable Membranes of Inorganic Salts.
;
_journal_name_full                 'Journal of the Chemical Society'
_journal_coden_ASTM                JCSOA9
_journal_volume                    1937
_journal_year                      1937
_journal_page_first                483
_journal_page_last                 487
_cell_length_a                     8.28
_cell_length_b                     8.28
_cell_length_c                     8.28
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       567.7
_cell_formula_units_Z              1
_cod_database_code 1010853
The crystal structures of the hexaammoniates of the nickel halides
Wyckoff, R W G; Journal of the American Chemical Society 44 (1922) 1239–1245; doi:10.1021/ja01427a007

data_1010854
_publ_section_title
;
The crystal structures of the hexaammoniates of the nickel halides
;
_journal_coden_ASTM              JACSAT
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1239
_journal_page_last               1245
_journal_paper_doi               10.1021/ja01427a007
_journal_volume                  44
_journal_year                    1922
_chemical_formula_structural     'Ni Cl2 (N H3)6'
_chemical_formula_sum            'Cl2 H18 N6 Ni'
_chemical_name_systematic        'Hexaamminenickel chloride'
_space_group_IT_number           202
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_number      202
_symmetry_space_group_name_Hall  '-F 2 2 3'
_symmetry_space_group_name_H-M   'F m -3'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.09
_cell_length_b                   10.09
_cell_length_c                   10.09
_cell_volume                     1027.2
_exptl_crystal_density_meas      1.53
_cod_original_formula_sum        'H18 Cl2 N6 Ni'
_cod_database_code               1010854
The crystal structures of the hexaammoniates of the nickel halides
Wyckoff, R W G; Journal of the American Chemical Society 44 (1922) 1239–1245; doi:10.1021/ja01427a007

data_1010855
_publ_section_title
;
The crystal structures of the hexaammoniates of the nickel halides
;
_journal_coden_ASTM              JACSAT
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1239
_journal_page_last               1245
_journal_paper_doi               10.1021/ja01427a007
_journal_volume                  44
_journal_year                    1922
_chemical_formula_structural     'Ni Br2 (N H3)6'
_chemical_formula_sum            'Br2 H18 N6 Ni'
_chemical_name_systematic        'Hexaamminenickel bromide'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.48
_cell_length_b                   10.48
_cell_length_c                   10.48
_cell_volume                     1151.0
_cod_original_formula_sum        'H18 Br2 N6 Ni'
_cod_database_code               1010855