LMucko/crystallography-open-database huggingface dataset:
Synthesis and crystal structure of tetragonal LnMg~2~H~7~ (Ln=La, Ce), two laves phase hydride derivatives having ordered hydrogen distribution
Gingl, F.; Yvon, K.; Vogt, T.; Hewat, A.; Journal of Alloys and Compounds 253 (1997) 313–317; doi:10.1016/S0925-8388(96)02992-1

data_6000020
_publ_section_title
;
 Synthesis and crystal structure of tetragonal LnMg~2~H~7~ (Ln=La, Ce), two
 laves phase hydride derivatives having ordered hydrogen distribution
;
_journal_issue                   54
_journal_name_full               'Journal of Alloys and Compounds'
_journal_page_first              313
_journal_page_last               317
_journal_paper_doi               10.1016/S0925-8388(96)02992-1
_journal_volume                  253
_journal_year                    1997
_chemical_formula_sum            'Ce D7 Mg2'
_space_group_name_H-M_alt        'P 4 2 2'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   6.3501
_cell_length_b                   6.3501
_cell_length_c                   9.4957
_cell_volume                     382.90
_cod_database_code               6000020
Structure of RNI3Al9 (R = Y, Gd, Dy, Er) with either ordered or partly disordered arrangement of Al-atom triangles and rare-earth-metal atoms
Gladyshevskii, R. E.; Cenzual, K.; Flack, H. D.; Parthe, E.; Acta Crystallographica Section B 49 (1993) 468–474; doi:10.1107/S010876819201173X

data_6000021
_publ_section_title
;
 Structure of RNI3Al9 (R = Y, Gd, Dy, Er) with either ordered or partly
 disordered arrangement of Al-atom triangles and rare-earth-metal atoms
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              468
_journal_page_last               474
_journal_paper_doi               10.1107/S010876819201173X
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'Al9 Er Ni3'
_space_group_name_H-M_alt        'R 3 2'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                120.000
_cell_length_a                   7.2716
_cell_length_b                   7.2716
_cell_length_c                   27.3460
_cell_volume                     1252.23
_cod_duplicate_entry             2100946
_cod_database_code               6000021
Structure of RNI3Al9 (R = Y, Gd, Dy, Er) with either ordered or partly disordered arrangement of Al-atom triangles and rare-earth-metal atoms
Gladyshevskii, R. E.; Cenzual, K.; Flack, H. D.; Parthe, E.; Acta Crystallographica Section B 49 (1993) 468–474; doi:10.1107/S010876819201173X

data_6000022
_publ_section_title
;
 Structure of RNI3Al9 (R = Y, Gd, Dy, Er) with either ordered or partly
 disordered arrangement of Al-atom triangles and rare-earth-metal atoms
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              468
_journal_page_last               474
_journal_paper_doi               10.1107/S010876819201173X
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'Al9 Gd Ni3'
_space_group_name_H-M_alt        'R 3 2'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                120.000
_cell_length_a                   7.3006
_cell_length_b                   7.3006
_cell_length_c                   27.4780
_cell_volume                     1268.33
_cod_duplicate_entry             2100947
_cod_database_code               6000022
Structure of RNI3Al9 (R = Y, Gd, Dy, Er) with either ordered or partly disordered arrangement of Al-atom triangles and rare-earth-metal atoms
Gladyshevskii, R. E.; Cenzual, K.; Flack, H. D.; Parthe, E.; Acta Crystallographica Section B 49 (1993) 468–474; doi:10.1107/S010876819201173X

data_6000023
_publ_section_title
;
 Structure of RNI3Al9 (R = Y, Gd, Dy, Er) with either ordered or partly
 disordered arrangement of Al-atom triangles and rare-earth-metal atoms
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              468
_journal_page_last               474
_journal_paper_doi               10.1107/S010876819201173X
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'Al9 Ni3 Y'
_space_group_name_H-M_alt        'R 3 2'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                120.000
_cell_length_a                   7.2894
_cell_length_b                   7.2894
_cell_length_c                   27.4300
_cell_volume                     1262.24
_cod_duplicate_entry             2100948
_cod_database_code               6000023
Structure of RNI3Al9 (R = Y, Gd, Dy, Er) with either ordered or partly disordered arrangement of Al-atom triangles and rare-earth-metal atoms
Gladyshevskii, R. E.; Cenzual, K.; Flack, H. D.; Parthe, E.; Acta Crystallographica Section B 49 (1993) 468–474; doi:10.1107/S010876819201173X

data_6000024
_publ_section_title
;
 Structure of RNI3Al9 (R = Y, Gd, Dy, Er) with either ordered or partly
 disordered arrangement of Al-atom triangles and rare-earth-metal atoms
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              468
_journal_page_last               474
_journal_paper_doi               10.1107/S010876819201173X
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'Al9 Dy Ni3'
_space_group_name_H-M_alt        'R 3 2'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                120.000
_cell_length_a                   7.2723
_cell_length_b                   7.2723
_cell_length_c                   27.3440
_cell_volume                     1252.38
_cod_duplicate_entry             2100949
_cod_database_code               6000024
Crystal structure of the monoclinic perovskite Sr~3.94~Ca~1.31~Bi~2.70~O~12~
Wong-Ng, W.; Kaduk, J. A.; Huang, Q.; Roth, R. S.; Powder Diffraction 15 (2000) 227–233; doi:10.1017/S0885715600011131

data_6000025
_publ_section_title
;
 Crystal structure of the monoclinic perovskite Sr~3.94~Ca~1.31~Bi~2.70~O~12~
;
_journal_issue                   4
_journal_name_full               'Powder Diffraction'
_journal_page_first              227
_journal_page_last               233
_journal_paper_doi               10.1017/S0885715600011131
_journal_volume                  15
_journal_year                    2000
_chemical_formula_sum            'Bi34 Ca16.5 O151 Sr49.5'
_space_group_name_H-M_alt        'P 1 21/n 1'
_cell_angle_alpha                90.000
_cell_angle_beta                 89.997
_cell_angle_gamma                90.000
_cell_length_a                   8.3889
_cell_length_b                   5.9933
_cell_length_c                   5.8958
_cell_volume                     296.42
_cod_duplicate_entry             1526947
_cod_database_code               6000025
Synthesis and crystal structure of NH4[(Zn1-xCox)BP2O8] (0 <= x <= 0.14), a metallo-borophosphate analogue of the zeolite gismondine
Schäfer, G.; Borrmann, H.; Kniep, R.; Microporous and Mesoporous Materials 41 (2000) 161–167; doi:10.1016/S1387-1811(00)00283-3

data_6000026
_publ_section_title
;
 Synthesis and crystal structure of NH4[(Zn1-xCox)BP2O8] (0 <= x <= 0.14),
 a metallo-borophosphate analogue of the zeolite gismondine
;
_journal_name_full               'Microporous and Mesoporous Materials'
_journal_page_first              161
_journal_page_last               167
_journal_paper_doi               10.1016/S1387-1811(00)00283-3
_journal_volume                  41
_journal_year                    2000
_chemical_formula_sum            'B Co0.12 H4 N O8 P2 Zn0.88'
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                118.9940(9)
_cell_angle_beta                 101.6597(9)
_cell_angle_gamma                103.4308(14)
_cell_formula_units_Z            2
_cell_length_a                   7.4319(11)
_cell_length_b                   7.5997(5)
_cell_length_c                   7.8402(2)
_cell_volume                     350.01(6)
_cod_depositor_comments
;
 Changing the _atom_site_occupancy data item value from '?' to '1'
 for all fully occupied atom sites.

 Antanas Vaitkus,
 2017-02-09
;
_cod_database_code               6000026
Crystal structures of new gallo-borates MGa2B2O7, m = Sr, Ba
Park, H.; Barbier, J.; Journal of Solid State Chemistry 154 (2000) 598–602; doi:10.1006/jssc.2000.8901

data_6000027
_publ_section_title
;
 Crystal structures of new gallo-borates MGa2B2O7, m = Sr, Ba
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              598
_journal_page_last               602
_journal_paper_doi               10.1006/jssc.2000.8901
_journal_volume                  154
_journal_year                    2000
_chemical_formula_sum            'B2 Ga2 O7 Sr'
_space_group_IT_number           63
_space_group_name_Hall           '-C 2c 2'
_space_group_name_H-M_alt        'C m c m'
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   11.7260(7)
_cell_length_b                   8.3745(4)
_cell_length_c                   5.7062(3)
_cell_volume                     560.35
_cod_database_code               6000027
Crystal structures of new gallo-borates MGa2B2O7, m = Sr, Ba
Park, H.; Barbier, J.; Journal of Solid State Chemistry 154 (2000) 598–602; doi:10.1006/jssc.2000.8901

data_6000028
_publ_section_title
;
 Crystal structures of new gallo-borates MGa2B2O7, m = Sr, Ba
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              598
_journal_page_last               602
_journal_paper_doi               10.1006/jssc.2000.8901
_journal_volume                  154
_journal_year                    2000
_chemical_formula_sum            'B2 Ba Ga2 O7'
_space_group_IT_number           63
_space_group_name_Hall           '-C 2c 2'
_space_group_name_H-M_alt        'C m c m'
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   11.7434(6)
_cell_length_b                   8.7076(4)
_cell_length_c                   5.8038(3)
_cell_volume                     593.48
_cod_database_code               6000028
Structures and phase transitions of the A(7)PSe(6) (A = Ag, Cu) argyrodite-type ionic conductors. III. alpha-Cu7PSe6
Gaudin, E.; Petricek, V.; Boucher, F.; Taulelle, F.; Evain, M.; Acta Crystallographica Section B 56 (2000) 972–979; doi:10.1107/S0108768100010260

data_6000029
_publ_section_title
;
 Structures and phase transitions of the A(7)PSe(6) (A = Ag, Cu)
 argyrodite-type ionic conductors. III. alpha-Cu7PSe6
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              972
_journal_page_last               979
_journal_paper_doi               10.1107/S0108768100010260
_journal_volume                  56
_journal_year                    2000
_chemical_formula_sum            'Cu7 P Se6'
_space_group_name_H-M_alt        'P n a 21'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   14.3179
_cell_length_b                   7.1112
_cell_length_c                   10.1023
_cell_volume                     1028.59
_cod_duplicate_entry             2102192
_cod_database_code               6000029
Powder and single-crystal X-ray diffraction study of the structure of [Y(H2O)](2)(C2O4)(CO3)(2)
Bataille, T.; Louer, D.; Acta Crystallographica Section B 56 (2000) 998–1002; doi:10.1107/S0108768100010004

data_6000030
_publ_section_title
;
 Powder and single-crystal X-ray diffraction study of the structure of
 [Y(H2O)](2)(C2O4)(CO3)(2)
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              998
_journal_page_last               1002
_journal_paper_doi               10.1107/S0108768100010004
_journal_volume                  56
_journal_year                    2000
_chemical_formula_sum            'C4 H4 O12 Y2'
_space_group_name_H-M_alt        'C 2 2 21'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   7.8177
_cell_length_b                   14.9430
_cell_length_c                   9.4845
_cell_volume                     1107.98
_cod_duplicate_entry             2102161
_cod_database_code               6000030
Phase equilibria and dielectric behavior in the CaO : Al2O3 : Nb2O5 system
Vanderah, T. A.; Febo, W.; Chan, J. Y.; Roth, R. S.; Loezos, J. M.; Rotter, L. D.; Geyer, R. G.; Minor, D. B.; Journal of Solid State Chemistry 155 (2000) 78–85; doi:10.1006/jssc.2000.8894

data_6000031
_publ_section_title
;
 Phase equilibria and dielectric behavior in the CaO : Al2O3 : Nb2O5
 system
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              78
_journal_page_last               85
_journal_paper_doi               10.1006/jssc.2000.8894
_journal_volume                  155
_journal_year                    2000
_chemical_formula_sum            'Al Ca2 Nb O6'
_space_group_name_H-M_alt        'P 1 21/n 1'
_cell_angle_alpha                90.000
_cell_angle_beta                 89.968
_cell_angle_gamma                90.000
_cell_length_a                   5.3780
_cell_length_b                   5.4154
_cell_length_c                   7.6248
_cell_volume                     222.06
_cod_database_code               6000031
Hybrid open frameworks. Hydrothermal synthesis, structure determinations, and magnetic behavior of ((VO)-O-IV)(2)(H2O){O3P-(CH2)(3)-PO3}.2H(2)O: a new vanado-alkyldiphosphonate closely related to VO(HPO4).0.5H(2)O
Riou, D.; Serre, C.; Provost, J.; Ferey, G.; Journal of Solid State Chemistry 155 (2000) 238–242; doi:10.1006/jssc.2000.8947

data_6000032
_publ_section_title
;
 Hybrid open frameworks. Hydrothermal synthesis, structure determinations,
 and magnetic behavior of ((VO)-O-IV)(2)(H2O){O3P-(CH2)(3)-PO3}.2H(2)O: a
 new vanado-alkyldiphosphonate closely related to VO(HPO4).0.5H(2)O
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              238
_journal_page_last               242
_journal_paper_doi               10.1006/jssc.2000.8947
_journal_volume                  155
_journal_year                    2000
_chemical_formula_sum            'C3 H12 O19 P4 V2'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           71
_space_group_name_Hall           '-I 2 2'
_space_group_name_H-M_alt        'I m m m'
_symmetry_space_group_name_Hall  '-I 2 2'
_symmetry_space_group_name_H-M   'I m m m'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   16.8210(5)
_cell_length_b                   9.3790(3)
_cell_length_c                   7.4568(2)
_cell_volume                     1176.4(1)
_cod_database_code               6000032
Crystal structure of the new quaternary phase AgCd2GaS4 and phase diagram of the quasi-binary system AgGaS2-CdS
Chykhrij, S. I.; Parasyuk, O. V.; Halka, V. O.; Journal of Alloys and Compounds 312 (2000) 189–195; doi:10.1016/S0925-8388(00)01145-2

data_6000033
_publ_section_title
;
 Crystal structure of the new quaternary phase AgCd2GaS4 and phase diagram
 of the quasi-binary system AgGaS2-CdS
;
_journal_name_full               'Journal of Alloys and Compounds'
_journal_page_first              189
_journal_page_last               195
_journal_paper_doi               10.1016/S0925-8388(00)01145-2
_journal_volume                  312
_journal_year                    2000
_chemical_formula_sum            'Ag Cd2 Ga S4'
_space_group_name_H-M_alt        'P m n 21'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   8.1460
_cell_length_b                   6.8989
_cell_length_c                   6.5932
_cell_volume                     370.53
_cod_database_code               6000033
Triangular antiferromagnetic order in the honeycomb layer lattice of ErCl~3~
Krämer, K. W.; Güdel, H. U.; Fischer, P.; Fauth, F.; Fernandez-Diaz, M. T.; Hauß, T.; European Physical Journal B 18 (2000) 39–47; doi:10.1007/s100510070075

data_6000034
_publ_section_title
;
 Triangular antiferromagnetic order in the honeycomb layer lattice of
 ErCl~3~
;
_journal_name_full               'European Physical Journal B'
_journal_page_first              39
_journal_page_last               47
_journal_paper_doi               10.1007/s100510070075
_journal_volume                  18
_journal_year                    2000
_chemical_formula_sum            'Cl3 Er'
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90.000
_cell_angle_beta                 110.851(3)
_cell_angle_gamma                90.000
_cell_length_a                   6.8040(3)
_cell_length_b                   11.7456(5)
_cell_length_c                   6.3187(3)
_cell_volume                     471.90
_cod_database_code               6000034
Integrated experimental and computational methods for structure determination and characterization of a new, highly stable cesium silicotitanate phase, Cs~2~TiSi~6~O~15~ (SNL-A)
Nyman, M.; Bonhomme, F.; Teter, D. M.; Maxwell, R. S.; Gu, B. X.; Wang, L. M.; Ewing, R. C.; Nenoff, T. M.; Chemistry of Materials 12 (2000) 3449–3458; doi:10.1021/cm000259g

data_6000035
_publ_section_title
;
 Integrated experimental and computational methods for structure
 determination and characterization of a new, highly stable cesium
 silicotitanate phase, Cs~2~TiSi~6~O~15~ (SNL-A)
;
_journal_name_full               'Chemistry of Materials'
_journal_page_first              3449
_journal_page_last               3458
_journal_paper_doi               10.1021/cm000259g
_journal_volume                  12
_journal_year                    2000
_chemical_formula_sum            'Cs2 O15 Si6 Ti'
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_cell_angle_alpha                90.000
_cell_angle_beta                 105.80(3)
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   12.998(2)
_cell_length_b                   7.5014(3)
_cell_length_c                   15.156(3)
_cell_volume                     1420.8(7)
_cod_database_code               6000035
Powder diffraction studies of synthetic calcium and lead apatites
Kim, J. Y.; Fenton, R. R.; Hunter, B. A.; Kennedy, B. J.; Australian Journal of Chemistry 53 (2000) 679–686; doi:10.1071/CH00060

data_6000036
_publ_section_title
;
 Powder diffraction studies of synthetic calcium and lead apatites
;
_journal_name_full               'Australian Journal of Chemistry'
_journal_page_first              679
_journal_page_last               686
_journal_paper_doi               10.1071/CH00060
_journal_volume                  53
_journal_year                    2000
_chemical_formula_sum            'Ca10 H2 O26 P6'
_space_group_name_H-M_alt        'P 63/m'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                120.000
_cell_length_a                   9.4302
_cell_length_b                   9.4302
_cell_length_c                   6.8911
_cell_volume                     530.72
_cod_database_code               6000036
Powder diffraction studies of synthetic calcium and lead apatites
Kim, J. Y.; Fenton, R. R.; Hunter, B. A.; Kennedy, B. J.; Australian Journal of Chemistry 53 (2000) 679–686; doi:10.1071/CH00060

data_6000037
_publ_section_title
;
 Powder diffraction studies of synthetic calcium and lead apatites
;
_journal_name_full               'Australian Journal of Chemistry'
_journal_page_first              679
_journal_page_last               686
_journal_paper_doi               10.1071/CH00060
_journal_volume                  53
_journal_year                    2000
_chemical_formula_sum            'Ca10 F2 O24 P6'
_space_group_crystal_system      hexagonal
_space_group_IT_number           176
_space_group_name_Hall           '-P 6c'
_space_group_name_H-M_alt        'P 63/m'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                120.000
_cell_length_a                   9.3475(3)
_cell_length_b                   9.3475(3)
_cell_length_c                   6.8646(1)
_cell_volume                     519.50
_cod_depositor_comments
;
 Correcting the _cell_length_a data item value by changing it from '9.3485' to
 '9.3475(3)'. Updating space group information and adding the symmetry operation
 list.

 Antanas Vaitkus,
 2017-11-19
;
_cod_database_code               6000037
Powder diffraction studies of synthetic calcium and lead apatites
Kim, J. Y.; Fenton, R. R.; Hunter, B. A.; Kennedy, B. J.; Australian Journal of Chemistry 53 (2000) 679–686; doi:10.1071/CH00060

data_6000038
_publ_section_title
;
 Powder diffraction studies of synthetic calcium and lead apatites
;
_journal_name_full               'Australian Journal of Chemistry'
_journal_page_first              679
_journal_page_last               686
_journal_paper_doi               10.1071/CH00060
_journal_volume                  53
_journal_year                    2000
_chemical_formula_sum            'Ca10 Cl2 O24 P6'
_space_group_name_H-M_alt        'P 63/m'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                120.000
_cell_length_a                   9.5902
_cell_length_b                   9.5902
_cell_length_c                   6.7666
_cell_volume                     538.96
_cod_database_code               6000038
Powder diffraction studies of synthetic calcium and lead apatites
Kim, J. Y.; Fenton, R. R.; Hunter, B. A.; Kennedy, B. J.; Australian Journal of Chemistry 53 (2000) 679–686; doi:10.1071/CH00060

data_6000039
_publ_section_title
;
 Powder diffraction studies of synthetic calcium and lead apatites
;
_journal_name_full               'Australian Journal of Chemistry'
_journal_page_first              679
_journal_page_last               686
_journal_paper_doi               10.1071/CH00060
_journal_volume                  53
_journal_year                    2000
_chemical_formula_sum            'Br2 Ca10 O24 P6'
_space_group_name_H-M_alt        'P 63/m'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                120.000
_cell_length_a                   9.6482
_cell_length_b                   9.6482
_cell_length_c                   6.7788
_cell_volume                     546.48
_cod_database_code               6000039