LMucko/crystallography-open-database huggingface dataset:
The crystal structure of η-Ti~3~N~2-x~: An additonal new phase in the Ti-N system
Lengauer, W.; Journal of the Less-Common Metals 125 (1986) 127–134; doi:10.1016/0022-5088(86)90087-1

data_1100032
_publ_section_title
;
 The crystal structure of \h-Ti~3~N~2-x~: An additonal new phase in the
 Ti-N system
;
_journal_name_full               'Journal of the Less-Common Metals'
_journal_page_first              127
_journal_page_last               134
_journal_paper_doi               10.1016/0022-5088(86)90087-1
_journal_volume                  125
_journal_year                    1986
_chemical_formula_structural     'Ti3 N1.29'
_chemical_formula_sum            'N1.29 Ti3'
_chemical_name_systematic        'Titanium nitride (3/1.29) - \h'
_space_group_IT_number           166
_symmetry_cell_setting           trigonal
_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_formula_units_Z            3
_cell_length_a                   2.9809(4)
_cell_length_b                   2.9809(4)
_cell_length_c                   21.6642(85)
_cell_volume                     170.5
_refine_ls_R_factor_all          0.117
_cod_original_sg_symbol_H-M      'R -3 m H'
_cod_database_code               1100032
Ehrlich, P; Juza, R; Fiat Review of German Science 2 (1948) 64–64; doi:

data_1100033
_journal_name_full               'Fiat Review of German Science'
_journal_page_first              64
_journal_page_last               64
_journal_volume                  2
_journal_year                    1948
_chemical_formula_sum            'N Ti'
_chemical_name_mineral           Osbornite
_chemical_name_systematic        'Titanium(III) nitride'
_space_group_IT_number           225
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_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_formula_units_Z            4
_cell_length_a                   4.242
_cell_length_b                   4.242
_cell_length_c                   4.242
_cell_volume                     76.3
_cod_database_code               1100033
Osbornite, meteoric titanium nitride.
Bannister, F A; Mineralogical Magazine (1969-) 26 (1941) 36–44; doi:10.1180/minmag.1941.026.173.02

data_1100034
_publ_section_title              'Osbornite, meteoric titanium nitride.'
_journal_name_full               'Mineralogical Magazine (1969-)'
_journal_page_first              36
_journal_page_last               44
_journal_paper_doi               10.1180/minmag.1941.026.173.02
_journal_volume                  26
_journal_year                    1941
_chemical_formula_structural     'Ti N'
_chemical_formula_sum            'N Ti'
_chemical_name_mineral           Osbornite
_chemical_name_systematic        'Titanium(III) nitride'
_space_group_IT_number           225
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_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_formula_units_Z            4
_cell_length_a                   4.244
_cell_length_b                   4.244
_cell_length_c                   4.244
_cell_volume                     76.4
_cod_database_code               1100034
Brager, A; Acta Physicochimica (USSR) 9 (1939) 617–632; doi:

data_1100035
_journal_name_full               'Acta Physicochimica (USSR)'
_journal_page_first              617
_journal_page_last               632
_journal_volume                  9
_journal_year                    1939
_chemical_formula_sum            'N Ti'
_chemical_name_mineral           Osbornite
_chemical_name_systematic        'Titanium(III) nitride'
_space_group_IT_number           225
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_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_formula_units_Z            4
_cell_length_a                   4.244
_cell_length_b                   4.244
_cell_length_c                   4.244
_cell_volume                     76.4
_exptl_crystal_density_meas      5.1
_cod_database_code               1100035
_cod_duplicate_entry 1011099
Schoenberg, N; Acta Chemica Scandinavica (1-27,1973-42,1988) 8 (1954) 213–220; doi:10.3891/acta.chem.scand.08-0213

data_1100036
_journal_name_full
;
Acta Chemica Scandinavica (1-27,1973-42,1988)
;
_journal_page_first              213
_journal_page_last               220
_journal_paper_doi               10.3891/acta.chem.scand.08-0213
_journal_volume                  8
_journal_year                    1954
_chemical_formula_sum            'N Ti'
_chemical_name_mineral           Osbornite
_chemical_name_systematic        'Titanium(III) nitride'
_space_group_IT_number           225
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_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_formula_units_Z            4
_cell_length_a                   4.238
_cell_length_b                   4.238
_cell_length_c                   4.238
_cell_volume                     76.1
_cod_database_code               1100036
The temperature factor parameters of some transition metal carbides and nitrides by single crystal X-ray and neutron diffraction
Christensen, A N; Acta Chemica Scandinavica, Series A: (28,1974-) 32 (1978) 89–90; doi:

data_1100037
_publ_section_title
;
The temperature factor parameters of some transition metal carbides and
nitrides by single crystal X-ray and neutron diffraction
;
_journal_name_full
;
Acta Chemica Scandinavica, Series A: (28,1974-)
;
_journal_page_first              89
_journal_page_last               90
_journal_volume                  32
_journal_year                    1978
_chemical_formula_structural     'Ti N.90'
_chemical_formula_sum            'N0.9 Ti'
_chemical_name_mineral           Osbornite
_chemical_name_systematic        'Titanium nitride (1/0.9)'
_space_group_IT_number           225
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_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_formula_units_Z            4
_cell_length_a                   4.239(1)
_cell_length_b                   4.239(1)
_cell_length_c                   4.239(1)
_cell_volume                     76.2
_refine_ls_R_factor_all          0.036
_cod_original_formula_sum        'N.9 Ti'
_cod_database_code               1100037
Becker, K; Ebert, F; Zeitschrift fuer Physik 31 (1925) 268–272; doi:10.1007/BF02980580

data_1100038
_journal_name_full               'Zeitschrift fuer Physik'
_journal_page_first              268
_journal_page_last               272
_journal_paper_doi               10.1007/BF02980580
_journal_volume                  31
_journal_year                    1925
_chemical_formula_sum            'N Ti'
_chemical_name_mineral           Osbornite
_chemical_name_systematic        'Titanium(III) nitride'
_space_group_IT_number           225
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_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_formula_units_Z            4
_cell_length_a                   4.4
_cell_length_b                   4.4
_cell_length_c                   4.4
_cell_volume                     85.2
_exptl_crystal_density_meas      4.81
_cod_database_code               1100038
_cod_duplicate_entry 1011316
A Neutron Diffraction Investigation on Single Crystals of Titanium Carbide, Titanium Nitride, and Zirconium Nitride
Christensen, A. N.; Acta Chemica Scandinavica 29 (1975) 563–564; doi:10.3891/acta.chem.scand.29a-0563

data_1100039
_publ_section_title
;
 A Neutron Diffraction Investigation on Single Crystals of Titanium
 Carbide, Titanium Nitride, and Zirconium Nitride
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              563
_journal_page_last               564
_journal_paper_doi               10.3891/acta.chem.scand.29a-0563
_journal_volume                  29
_journal_year                    1975
_chemical_formula_sum            'N Ti0.76'
_chemical_name_mineral           Osbornite
_chemical_name_systematic        'Titanium nitride (0.76/1)'
_space_group_IT_number           225
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_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_formula_units_Z            4
_cell_length_a                   4.235(2)
_cell_length_b                   4.235(2)
_cell_length_c                   4.235(2)
_cell_volume                     76.0
_exptl_crystal_density_meas      5.02(1)
_refine_ls_R_factor_all          0.037
_cod_database_code               1100039
The crystal structure of a new phase in the titanium-nitrogen system
Lengauer, W.; Ettmayer, P.; Journal of the Less-Common Metals 120 (1986) 153–159; doi:10.1016/0022-5088(86)90637-5

data_1100040
_publ_section_title
;
 The crystal structure of a new phase in the titanium-nitrogen system
;
_journal_coden_ASTM              JCOMAH
_journal_name_full               'Journal of the Less-Common Metals'
_journal_page_first              153
_journal_page_last               159
_journal_paper_doi               10.1016/0022-5088(86)90637-5
_journal_volume                  120
_journal_year                    1986
_chemical_formula_structural     'Ti4 N2.333'
_chemical_formula_sum            'N2.333 Ti4'
_chemical_name_mineral           Osbornite
_chemical_name_systematic        'Titanium nitride (4/2.33) - \z'
_space_group_IT_number           166
_symmetry_cell_setting           trigonal
_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_formula_units_Z            3
_cell_length_a                   2.9795
_cell_length_b                   2.9795
_cell_length_c                   28.96492
_cell_volume                     227.8
_refine_ls_R_factor_all          0.092
_cod_duplicate_entry             1101047
_cod_original_sg_symbol_H-M      'R -3 m H'
_cod_database_code               1100040
Structure of Ti Nx studied by electron diffraction and microscopy
Nagakura, S; Kusunoki, T; Journal of Applied Crystallography 10 (1977) 52–56; doi:10.1107/S0021889877012795

data_1100041
_publ_section_title
;
Structure of Ti Nx studied by electron diffraction and microscopy
;
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              52
_journal_page_last               56
_journal_paper_doi               10.1107/S0021889877012795
_journal_volume                  10
_journal_year                    1977
_chemical_formula_structural     'Ti N0.61'
_chemical_formula_sum            'N0.61 Ti'
_chemical_name_systematic        'Titanium nitride (1/0.61) - $-alpha'
_space_group_IT_number           141
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I 4bw 2bw -1bw'
_symmetry_space_group_name_H-M   'I 41/a m d :1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   4.198(2)
_cell_length_b                   4.198(2)
_cell_length_c                   8.591(5)
_cell_volume                     151.4
_cod_original_sg_symbol_H-M      'I 41/a m d S'
_cod_original_formula_sum        'N.61 Ti'
_cod_database_code               1100041
The ordered structure of Ti O
Watanabe, D; Castles, J R; Jostsons, A; Malin, A S; Acta Crystallographica (1,1948-23,1967) 23 (1967) 307–313; doi:10.1107/S0365110X67002634

data_1100042
_publ_section_title              'The ordered structure of Ti O'
_journal_name_full               'Acta Crystallographica (1,1948-23,1967)'
_journal_page_first              307
_journal_page_last               313
_journal_paper_doi               10.1107/S0365110X67002634
_journal_volume                  23
_journal_year                    1967
_chemical_formula_structural     'Ti O'
_chemical_formula_sum            'O Ti'
_chemical_name_systematic        'Titanium oxide (1/1)'
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      12
_symmetry_space_group_name_Hall  '-A 2'
_symmetry_space_group_name_H-M   'A 1 1 2/m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                107.53(5)
_cell_formula_units_Z            10
_cell_length_a                   5.855(3)
_cell_length_b                   9.340(5)
_cell_length_c                   4.142(2)
_cell_volume                     216.0
_exptl_crystal_density_meas      4.91
_cod_database_code               1100042
Electron-density distribution in zinc blende
Jumpertz, E. A.; Zeitschrift für Elektrochemie und angewandte physikalische Chemie 59 (1955) 419–425; doi:

data_1100043
_publ_section_title
;
 Electron-density distribution in zinc blende
;
_journal_name_full
;
 Zeitschrift f\"ur Elektrochemie und angewandte physikalische Chemie
;
_journal_page_first              419
_journal_page_last               425
_journal_volume                  59
_journal_year                    1955
_chemical_formula_sum            'S Zn'
_chemical_name_mineral           Sphalerite
_chemical_name_systematic        'Zinc sulfide'
_space_group_IT_number           216
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_number      216
_symmetry_space_group_name_Hall  'F -4 2 3'
_symmetry_space_group_name_H-M   'F -4 3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.4145(90)
_cell_length_b                   5.4145(90)
_cell_length_c                   5.4145(90)
_cell_volume                     158.7
_exptl_crystal_density_meas      3.9
_cod_database_code               1100043
u parameters for the wurtzite structure of ZnS and ZnO using powder neutron diffraction
Kisi, E. H.; Elcombe, M. M.; Acta Crystallographica Section C 45 (1989) 1867–1870; doi:10.1107/S0108270189004269

data_1100044
_publ_section_title
;
 u parameters for the wurtzite structure of ZnS and ZnO using
 powder neutron diffraction
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1867
_journal_page_last               1870
_journal_paper_doi               10.1107/S0108270189004269
_journal_volume                  45
_journal_year                    1989
_chemical_formula_sum            'S Zn'
_chemical_name_mineral           Wurtzite
_chemical_name_systematic        'Zinc sulfide'
_space_group_IT_number           186
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_number      186
_symmetry_space_group_name_Hall  'P 6c -2c'
_symmetry_space_group_name_H-M   'P 63 m c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   3.8227(1)
_cell_length_b                   3.8227(1)
_cell_length_c                   6.2607(1)
_cell_volume                     79.2
_exptl_crystal_density_meas      4.09
_refine_ls_R_factor_all          0.0575
_cod_database_code               1100044
Ab initio structure determination of new compound LiAlB~2~O~5~
He, M; Chen, X; Lan, Y; Li, H; Xu, Y; Journal of Solid State Chemistry 156 (2001) 181–184; doi:10.1006/jssc.2000.8979

data_1100045
_publ_section_title
;
Ab initio structure determination of new compound LiAlB~2~O~5~
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              181
_journal_page_last               184
_journal_paper_doi               10.1006/jssc.2000.8979
_journal_volume                  156
_journal_year                    2001
_chemical_formula_structural     'Li Al B2 O5'
_chemical_formula_sum            'Al B2 Li O5'
_chemical_name_systematic
;
Lithium Aluminium Boron Oxide (1/1/2/5)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 120.0681(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   9.9096(1)
_cell_length_b                   10.0634(1)
_cell_length_c                   9.3552(1)
_cell_volume                     807.39
_refine_ls_R_factor_all          0.07
_cod_depositor_comments
;
 Changing the space group from 'P 1 2/c 1' to 'C 1 2/c 1' after consulting
 the original publication. All related space group information was changed
 accordingly.

 Antanas Vaitkus,
 2017-07-04
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1100045
Synthesis and crystal structure of a new compound CaGaBO~4~
Yang, Z.; Liang, J. K.; Chen, X. L.; Xu, T.; Xu, Y. P.; Journal of Alloys and Compounds 327 (2001) 215–219; doi:10.1016/S0925-8388(01)01416-5

data_1100046
_publ_section_title
;
Synthesis and crystal structure of a new compound CaGaBO~4~
;
_journal_coden_ASTM              JACBI
_journal_issue                   1-2
_journal_name_full               'Journal of Alloys and Compounds'
_journal_page_first              215
_journal_page_last               219
_journal_paper_doi               10.1016/S0925-8388(01)01416-5
_journal_volume                  327
_journal_year                    2001
_chemical_formula_structural     'Ca Ga B O4'
_chemical_formula_sum            'B Ca Ga O4'
_chemical_name_systematic
;
Calcium Gallium Boron Oxide (1/1/1/4)
;
_space_group_IT_number           37
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      37
_symmetry_space_group_name_Hall  'C 2 -2c'
_symmetry_space_group_name_H-M   'C c c 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.473(1)
_cell_length_b                   8.2940(8)
_cell_length_c                   5.8392(6)
_cell_volume                     749.3
_refine_ls_R_factor_all          0.10
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

Space group operator '1/2-z,1/2+y,1/2+z' canged to '1/2-x,1/2+y,1/2+z',
as spotted out and advised by Luca Lutterotti; space group name
regenerated from the symmetry operators, which are now recognisable.

Saulius Gra\<zulis
2013-03-29
;
_cod_original_sg_symbol_H-M      'C cc2'
_cod_database_code               1100046
Crystal structureand infrared spectra of Li~2~Al~2~B~2~O~7~
He, M; Chen, X; Zhou, T; Hu, B; Xu, Y; Xu, T; Journal of Alloys and Compounds 327 (2001) 210–214; doi:10.1016/S0925-8388(01)01561-4

data_1100047
_publ_section_title
;
Crystal structureand infrared spectra of Li~2~Al~2~B~2~O~7~
;
_journal_coden_ASTM              JACBI
_journal_name_full               'Journal of Alloys and Compounds'
_journal_page_first              210
_journal_page_last               214
_journal_paper_doi               10.1016/S0925-8388(01)01561-4
_journal_volume                  327
_journal_year                    2001
_chemical_formula_structural     'Na2 Al2 B2 O7'
_chemical_formula_sum            'Al2 B2 Na2 O7'
_chemical_name_systematic
;
Sodium Aluminium Boron Oxide (2/2/2/7)
;
_space_group_IT_number           163
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_number      163
_symmetry_space_group_name_Hall  '-P 3 2c'
_symmetry_space_group_name_H-M   'P -3 1 c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   4.8113(1)
_cell_length_b                   4.8113(1)
_cell_length_c                   15.2781(3)
_cell_volume                     306.29
_refine_ls_R_factor_all          0.06
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-31c
_cod_database_code               1100047
Zur struktur der hochtemperaturphase Cr~5~Al~8~(h)
Braun, J.; Ellner, M.; Predel, B.; Journal of Alloys and Compounds 183 (1992) 444–448; doi:10.1016/0925-8388(92)90766-3

data_1100048
_publ_section_title
;
Zur struktur der hochtemperaturphase Cr~5~Al~8~(h)
;
_journal_coden_ASTM              JALCEU
_journal_name_full               'Journal of Alloys and Compounds'
_journal_page_first              444
_journal_page_last               448
_journal_paper_doi               10.1016/0925-8388(92)90766-3
_journal_volume                  183
_journal_year                    1992
_chemical_formula_sum            'Al2 Cr'
_chemical_name_structure_type    Cu5Zn8
_space_group_IT_number           217
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_number      217
_symmetry_space_group_name_Hall  'I -4 2 3'
_symmetry_space_group_name_H-M   'I -4 3 m'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            17.33
_cell_length_a                   9.090
_cell_length_b                   9.090
_cell_length_c                   9.090
_cell_volume                     751.09
_cod_depositor_comments
;
 Replacing the _atom_type_symbol data name with the _atom_site_type_symbol
 data name in the ATOM_SITE loop.

 Antanas Vaitkus,
 2018-08-07
;
_cod_database_code               1100048