LMucko/crystallography-open-database huggingface dataset:
A new family of manganese(II,III) - rare earth pyrochlores
Garcia Casado, P.; Alonso, J.A.; Rasines, I.; Martinez, J.L.; Fernandez, M.T.; Chemistry of Materials (1,1989-) 12 (2000) 1217–1221; doi:

data_4002248
_publ_section_title
;
 A new family of manganese(II,III) - rare earth pyrochlores
;
_journal_name_full               'Chemistry of Materials (1,1989-)'
_journal_page_first              1217
_journal_page_last               1221
_journal_volume                  12
_journal_year                    2000
_chemical_formula_sum            'Mn3 O14 Sb3 Yb2'
_chemical_name_systematic        '(Mn2 Yb2) (Mn Sb3) O14'
_space_group_IT_number           227
_symmetry_space_group_name_Hall  '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M   'F d -3 m :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.1386
_cell_length_b                   10.1386
_cell_length_c                   10.1386
_cell_volume                     1042.159
_citation_journal_id_ASTM        CMATEX
_cod_data_source_file            GarciaCasado_CMATEX_2000_1021.cif
_cod_data_source_block           Mn3O14Sb3Yb2
_cod_database_code               4002248
Synthesis and structural characterisation of Cs Co P O4 - ABW
Henry, P.F.; Weller, M.T.; Hughes, E.M.; Journal of the Chemical Society. Dalton Transactions (2000- ) 2000 (2000) 555–558; doi:

data_7035667
_publ_section_title
;
 Synthesis and structural characterisation of Cs Co P O4 - ABW
;
_journal_name_full
;
Journal of the Chemical Society. Dalton Transactions (2000- )
;
_journal_page_first              555
_journal_page_last               558
_journal_volume                  2000
_journal_year                    2000
_chemical_formula_sum            'Co Cs O4 P'
_chemical_name_systematic        'Cs (Co P O4)'
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.365
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.42805
_cell_length_b                   5.47254
_cell_length_c                   9.28972
_cell_volume                     936.833
_citation_journal_id_ASTM        DALTFG
_cod_data_source_file            Henry_DALTFG_2000_1073.cif
_cod_data_source_block           Co1Cs1O4P1
_cod_original_cell_volume        936.8328
_cod_original_sg_symbol_Hall     '-P 2ybc (z,y,-x)'
_cod_original_formula_sum        'Co1 Cs1 O4 P1'
_cod_database_code               7035667
A new family of manganese(II,III) - rare earth pyrochlores
Garcia Casado, P.; Rasines, I.; Alonso, J.A.; Martinez, J.L.; Fernandez, M.T.; Chemistry of Materials (1,1989-) 12 (2000) 1217–1221; doi:

data_4002249
_publ_section_title
;
 A new family of manganese(II,III) - rare earth pyrochlores
;
_journal_name_full               'Chemistry of Materials (1,1989-)'
_journal_page_first              1217
_journal_page_last               1221
_journal_volume                  12
_journal_year                    2000
_chemical_formula_sum            'Lu2 Mn3 O14 Sb3'
_chemical_name_systematic        '(Mn2 Lu2) (Mn Sb3) O14'
_space_group_IT_number           227
_symmetry_space_group_name_Hall  '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M   'F d -3 m :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.1316
_cell_length_b                   10.1316
_cell_length_c                   10.1316
_cell_volume                     1040.002
_citation_journal_id_ASTM        CMATEX
_cod_data_source_file            GarciaCasado_CMATEX_2000_1022.cif
_cod_data_source_block           Lu2Mn3O14Sb3
_cod_database_code               4002249
Nikel phosphate based zeotype, Rb Ni P O4
Henry, P.F.; Hughes, R.W.; Weller, M.T.; Inorganic Chemistry 39 (2000) 5420–5421; doi:

data_4343572
_publ_section_title
;
 Nikel phosphate based zeotype, Rb Ni P O4
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5420
_journal_page_last               5421
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'Ni O4 P Rb'
_chemical_name_systematic        'Rb (Ni P O4)'
_space_group_IT_number           33
_symmetry_space_group_name_Hall  'P -2n -2ac'
_symmetry_space_group_name_H-M   'P c 21 n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.28673
_cell_length_b                   5.08216
_cell_length_c                   8.93493
_cell_volume                     421.699
_citation_journal_id_ASTM        INOCAJ
_cod_data_source_file            Henry_INOCAJ_2000_1129.cif
_cod_data_source_block           Ni1O4P1Rb1
_cod_original_cell_volume        421.6987
_cod_original_sg_symbol_Hall     'P 2c -2n (y,z,x)'
_cod_original_formula_sum        'Ni1 O4 P1 Rb1'
_cod_database_code               4343572
Calculation of the electronic and structural properties of cubic Mg2 Ni H4
Garcia, G.N.; Abriata, J.P.; Sofo, J.O.; Physical Review, Serie 3. B - Condensed Matter (18,1978-) 59 (1999) 11746–11754; doi:

data_1521145
_publ_section_title
;
 Calculation of the electronic and structural properties of cubic Mg2 Ni
 H4
;
_journal_name_full
'Physical Review, Serie 3. B - Condensed Matter (18,1978-)'
_journal_page_first              11746
_journal_page_last               11754
_journal_volume                  59
_journal_year                    1999
_chemical_formula_sum            'H4 Mg2 Ni'
_chemical_name_systematic        'Mg2 Ni H4'
_space_group_IT_number           225
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.507
_cell_length_b                   6.507
_cell_length_c                   6.507
_cell_volume                     275.513
_citation_journal_id_ASTM        PRBMDO
_cod_data_source_file            Garcia_PRBMDO_1999_693.cif
_cod_data_source_block           H4Mg2Ni1
_cod_original_cell_volume        275.5132
_cod_original_formula_sum        'H4 Mg2 Ni1'
_cod_database_code               1521145
Crystal structures of encapsulates within zeolites. 3. Xenon in zeolite A
Heo, N.-H.; Lim, W.T.; Lee, S.Y.; Kim, B.J.; Seff, K.; Kim, M.C.; J. Phys. Chem. B 103 (1999) 1881–1889; doi:

data_1521146
_publ_section_title
;
 Crystal structures of encapsulates within zeolites. 3. Xenon in zeolite A
;
_journal_name_full               'J. Phys. Chem. B'
_journal_page_first              1881
_journal_page_last               1889
_journal_volume                  103
_journal_year                    1999
_chemical_formula_sum            'Al12 Cs3 H Na8 O48 Si12 Xe2.5'
_chemical_name_systematic        'Cs3 Na8 H (Si12 Al12 O48) Xe2.5'
_space_group_IT_number           221
_symmetry_space_group_name_Hall  '-P 4 2 3'
_symmetry_space_group_name_H-M   'P m -3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   12.245
_cell_length_b                   12.245
_cell_length_c                   12.245
_cell_volume                     1836.016
_citation_journal_id_ASTM        JPCBFK
_cod_data_source_file            Heo_JPCBFK_1999_205.cif
_cod_data_source_block           H1Al12Cs3Na8O48Si12Xe2.5
_cod_original_formula_sum        'H1 Al12 Cs3 Na8 O48 Si12 Xe2.5'
_cod_database_code               1521146
Crystal structures of encapsulates within zeolites. 3. Xenon in zeolite A
Heo, N.-H.; Lim, W.T.; Seff, K.; Kim, B.J.; Lee, S.Y.; Kim, M.C.; J. Phys. Chem. B 103 (1999) 1881–1889; doi:

data_1521147
_publ_section_title
;
 Crystal structures of encapsulates within zeolites. 3. Xenon in zeolite A
;
_journal_name_full               'J. Phys. Chem. B'
_journal_page_first              1881
_journal_page_last               1889
_journal_volume                  103
_journal_year                    1999
_chemical_formula_sum            'Al12 Cs3 H Na8 O48 Si12 Xe4.5'
_chemical_name_systematic        'Cs3 Na8 H (Si12 Al12 O48) Xe4.5'
_space_group_IT_number           221
_symmetry_space_group_name_Hall  '-P 4 2 3'
_symmetry_space_group_name_H-M   'P m -3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   12.258
_cell_length_b                   12.258
_cell_length_c                   12.258
_cell_volume                     1841.869
_citation_journal_id_ASTM        JPCBFK
_cod_data_source_file            Heo_JPCBFK_1999_206.cif
_cod_data_source_block           H1Al12Cs3Na8O48Si12Xe4.5
_cod_original_cell_volume        1841.87
_cod_original_formula_sum        'H1 Al12 Cs3 Na8 O48 Si12 Xe4.5'
_cod_database_code               1521147
Crystal structures of encapsulates within zeolites. 3. Xenon in zeolite A
Heo, N.-H.; Lim, W.T.; Kim, B.J.; Kim, M.C.; Lee, S.Y.; Seff, K.; J. Phys. Chem. B 103 (1999) 1881–1889; doi:

data_1521148
_publ_section_title
;
 Crystal structures of encapsulates within zeolites. 3. Xenon in zeolite A
;
_journal_name_full               'J. Phys. Chem. B'
_journal_page_first              1881
_journal_page_last               1889
_journal_volume                  103
_journal_year                    1999
_chemical_formula_sum            'Al12 Cs3 H Na8 O48 Si12 Xe5.25'
_chemical_name_systematic        'Cs3 Na8 H (Si12 Al12 O48) Xe5.25'
_space_group_IT_number           221
_symmetry_space_group_name_Hall  '-P 4 2 3'
_symmetry_space_group_name_H-M   'P m -3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   12.236
_cell_length_b                   12.236
_cell_length_c                   12.236
_cell_volume                     1831.970
_citation_journal_id_ASTM        JPCBFK
_cod_data_source_file            Heo_JPCBFK_1999_207.cif
_cod_data_source_block           H1Al12Cs3Na8O48Si12Xe5.25
_cod_original_cell_volume        1831.97
_cod_original_formula_sum        'H1 Al12 Cs3 Na8 O48 Si12 Xe5.25'
_cod_database_code               1521148
Crystal structures of fully indium-exchanged zeolite X
Heo, N.-H.; Jung, S.W.; Lim, W.T.; Park, S.W.; Seff, K.; J. Phys. Chem. B 104 (2000) 8372–8381; doi:

data_1521149
_publ_section_title
;
 Crystal structures of fully indium-exchanged zeolite X
;
_journal_name_full               'J. Phys. Chem. B'
_journal_page_first              8372
_journal_page_last               8381
_journal_volume                  104
_journal_year                    2000
_chemical_formula_sum            'Al92 In88 O384 Si100'
_chemical_name_systematic        'In88 (Al92 Si100 O384)'
_space_group_IT_number           203
_symmetry_space_group_name_Hall  '-F 2uv 2vw 3'
_symmetry_space_group_name_H-M   'F d -3 :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   24.913
_cell_length_b                   24.913
_cell_length_c                   24.913
_cell_volume                     15462.442
_citation_journal_id_ASTM        JPCBFK
_cod_data_source_file            Heo_JPCBFK_2000_1618.cif
_cod_data_source_block           Al92In88O384Si100
_cod_original_cell_volume        15462.44
_cod_database_code               1521149
A neutron diffraction study of nonstoichiometric alpha-(K Y W2 O8)
Gallucci, E.; Goutaudier, C.; Hansen, T.; Cohen-Addad, M.T.; Mentzen, U.O.F.; Journal of Alloys Compd. 306 (2000) 227–234; doi:

data_1521150
_publ_section_title
;
 A neutron diffraction study of nonstoichiometric alpha-(K Y W2 O8)
;
_journal_name_full               'Journal of Alloys Compd.'
_journal_page_first              227
_journal_page_last               234
_journal_volume                  306
_journal_year                    2000
_chemical_formula_sum            'K O8 W2 Y'
_chemical_name_systematic        'K Y (W2 O8)'
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 130.745
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.6249
_cell_length_b                   10.3414
_cell_length_c                   7.5536
_cell_volume                     628.797
_citation_journal_id_ASTM        JALCEU
_cod_data_source_file            Gallucci_JALCEU_2000_1375.cif
_cod_data_source_block           K1O8W2Y1
_cod_original_cell_volume        628.7974
_cod_original_formula_sum        'K1 O8 W2 Y1'
_cod_database_code               1521150
Crystal structures of fully indium-exchanged zeolite X
Heo, N.-H.; Jung, S.W.; Park, S.W.; Lim, W.T.; Seff, K.; J. Phys. Chem. B 104 (2000) 8372–8381; doi:

data_1521151
_publ_section_title
;
 Crystal structures of fully indium-exchanged zeolite X
;
_journal_name_full               'J. Phys. Chem. B'
_journal_page_first              8372
_journal_page_last               8381
_journal_volume                  104
_journal_year                    2000
_chemical_formula_sum            'Al92 In87 O384 Si100'
_chemical_name_systematic        'In87 (Al92 Si100 O384)'
_space_group_IT_number           227
_symmetry_space_group_name_Hall  '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M   'F d -3 m :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   24.916
_cell_length_b                   24.916
_cell_length_c                   24.916
_cell_volume                     15468.029
_citation_journal_id_ASTM        JPCBFK
_cod_data_source_file            Heo_JPCBFK_2000_1619.cif
_cod_data_source_block           Al92In87O384Si100
_cod_original_cell_volume        15468.03
_cod_database_code               1521151
Cation disorder in three-layer Aurivillius phases: structural studies of Bi2-x Sr2+x Ti1-x Nb2+x O12 (0 < x <0.8) and Bi4-x Lax Ti3 O12 (x = 1 and 2)
Hervoches, C.H.; Lightfoot, P.; Journal of Solid State Chemistry 153 (2000) 66–73; doi:

data_1521152
_publ_section_title
;
 Cation disorder in three-layer Aurivillius phases: structural studies of
 Bi2-x Sr2+x Ti1-x Nb2+x O12 (0 < x <0.8) and Bi4-x Lax Ti3 O12 (x = 1 and
 2)
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              66
_journal_page_last               73
_journal_volume                  153
_journal_year                    2000
_chemical_formula_sum            'Bi1.8 Nb2.2 O12 Sr2.2 Ti0.8'
_chemical_name_systematic        '(Bi1.8 Sr2.2) (Ti0.8 Nb2.2) O12'
_space_group_IT_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                   3.9012
_cell_length_b                   3.9012
_cell_length_c                   33.292
_cell_volume                     506.683
_citation_journal_id_ASTM        JSSCBI
_cod_data_source_file            Hervoches_JSSCBI_2000_1991.cif
_cod_data_source_block           Bi1.8Nb2.2O12Sr2.2Ti0.8
_cod_database_code               1521152
Local distortions in the colossal magnetoresistive manganates La0.70 Ca0.30 Mn O3, La0.80 Ca0.20 Mn O3 and La0.70 Sr0.30 Mn O3 revealed by total neutron diffraction
Hibble, S.J.; Cooper, S.P.; Hannon, A.C.; Fawcett, I.D.; Greenblatt, M.; Journal of Physics: Condensed Matter 11 (1999) 9221–9238; doi:

data_1521153
_publ_section_title
;
 Local distortions in the colossal magnetoresistive manganates La0.70
 Ca0.30 Mn O3, La0.80 Ca0.20 Mn O3 and La0.70 Sr0.30 Mn O3 revealed by
 total neutron diffraction
;
_journal_name_full               'Journal of Physics: Condensed Matter'
_journal_page_first              9221
_journal_page_last               9238
_journal_volume                  11
_journal_year                    1999
_chemical_formula_sum            'La Mn O3'
_chemical_name_systematic        'La (Mn O3)'
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.67921
_cell_length_b                   7.70305
_cell_length_c                   5.54104
_cell_volume                     242.405
_citation_journal_id_ASTM        JCOMEL
_cod_data_source_file            Hibble_JCOMEL_1999_107.cif
_cod_data_source_block           La1Mn1O3
_cod_original_cell_volume        242.4052
_cod_original_formula_sum        'La1 Mn1 O3'
_cod_database_code               1521153
Local distortions in the colossal magnetoresistive manganates La0.70 Ca0.30 Mn O3, La0.80 Ca0.20 Mn O3 and La0.70 Sr0.30 Mn O3 revealed by total neutron diffraction
Hibble, S.J.; Cooper, S.P.; Fawcett, I.D.; Hannon, A.C.; Greenblatt, M.; Journal of Physics: Condensed Matter 11 (1999) 9221–9238; doi:

data_1521154
_publ_section_title
;
 Local distortions in the colossal magnetoresistive manganates La0.70
 Ca0.30 Mn O3, La0.80 Ca0.20 Mn O3 and La0.70 Sr0.30 Mn O3 revealed by
 total neutron diffraction
;
_journal_name_full               'Journal of Physics: Condensed Matter'
_journal_page_first              9221
_journal_page_last               9238
_journal_volume                  11
_journal_year                    1999
_chemical_formula_sum            'Ca0.3 La0.7 Mn O3'
_chemical_name_systematic        '(La0.7 Ca0.3) (Mn O3)'
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.45917
_cell_length_b                   7.71684
_cell_length_c                   5.47539
_cell_volume                     230.665
_citation_journal_id_ASTM        JCOMEL
_cod_data_source_file            Hibble_JCOMEL_1999_108.cif
_cod_data_source_block           Ca0.3La0.7Mn1O3
_cod_original_cell_volume        230.6647
_cod_original_formula_sum        'Ca0.3 La0.7 Mn1 O3'
_cod_database_code               1521154
Local distortions in the colossal magnetoresistive manganates La0.70 Ca0.30 Mn O3, La0.80 Ca0.20 Mn O3 and La0.70 Sr0.30 Mn O3 revealed by total neutron diffraction
Hibble, S.J.; Fawcett, I.D.; Cooper, S.P.; Hannon, A.C.; Greenblatt, M.; Journal of Physics: Condensed Matter 11 (1999) 9221–9238; doi:

data_1521155
_publ_section_title
;
 Local distortions in the colossal magnetoresistive manganates La0.70
 Ca0.30 Mn O3, La0.80 Ca0.20 Mn O3 and La0.70 Sr0.30 Mn O3 revealed by
 total neutron diffraction
;
_journal_name_full               'Journal of Physics: Condensed Matter'
_journal_page_first              9221
_journal_page_last               9238
_journal_volume                  11
_journal_year                    1999
_chemical_formula_sum            'Ca0.2 La0.8 Mn O3'
_chemical_name_systematic        '(La0.8 Ca0.2) (Mn O3)'
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.47967
_cell_length_b                   7.7495
_cell_length_c                   5.50384
_cell_volume                     233.719
_citation_journal_id_ASTM        JCOMEL
_cod_data_source_file            Hibble_JCOMEL_1999_110.cif
_cod_data_source_block           Ca0.2La0.8Mn1O3
_cod_original_cell_volume        233.7189
_cod_original_formula_sum        'Ca0.2 La0.8 Mn1 O3'
_cod_database_code               1521155
Local distortions in the colossal magnetoresistive manganates La0.70 Ca0.30 Mn O3, La0.80 Ca0.20 Mn O3 and La0.70 Sr0.30 Mn O3 revealed by total neutron diffraction
Hibble, S.J.; Cooper, S.P.; Fawcett, I.D.; Hannon, A.C.; Greenblatt, M.; Journal of Physics: Condensed Matter 11 (1999) 9221–9238; doi:

data_1521156
_publ_section_title
;
 Local distortions in the colossal magnetoresistive manganates La0.70
 Ca0.30 Mn O3, La0.80 Ca0.20 Mn O3 and La0.70 Sr0.30 Mn O3 revealed by
 total neutron diffraction
;
_journal_name_full               'Journal of Physics: Condensed Matter'
_journal_page_first              9221
_journal_page_last               9238
_journal_volume                  11
_journal_year                    1999
_chemical_formula_sum            'La0.7 Mn O3 Sr0.3'
_chemical_name_systematic        '(La0.7 Sr0.3) (Mn O3)'
_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_formula_units_Z            6
_cell_length_a                   5.503
_cell_length_b                   5.503
_cell_length_c                   13.34241
_cell_volume                     349.916
_citation_journal_id_ASTM        JCOMEL
_cod_data_source_file            Hibble_JCOMEL_1999_111.cif
_cod_data_source_block           La0.7Mn1O3Sr0.3
_cod_original_cell_volume        349.9161
_cod_original_formula_sum        'La0.7 Mn1 O3 Sr0.3'
_cod_database_code               1521156
The crystal structure of Al1.0 Be0.7 B22
Higashi, I.; Journal of the Less-Common Metals 67 (1979) 7–12; doi:

data_1521157
_publ_section_title
;
 The crystal structure of Al1.0 Be0.7 B22
;
_journal_name_full               'Journal of the Less-Common Metals'
_journal_page_first              7
_journal_page_last               12
_journal_volume                  67
_journal_year                    1979
_chemical_formula_sum            'Al1.03 B22 Be0.67'
_chemical_name_systematic        'Al1.03 Be0.67 B22'
_space_group_IT_number           96
_symmetry_space_group_name_Hall  'P 4nw 2abw'
_symmetry_space_group_name_H-M   'P 43 21 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.18
_cell_length_b                   10.18
_cell_length_c                   14.257
_cell_volume                     1477.487
_citation_journal_id_ASTM        JCOMAH
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The siting of Ti in TS-1 is non-random. Powder neutron diffraction studies and theoretical calculations of TS-1 and FeS=1
Hijar, C.A.; Jacubinas, R.M.; Henson, N.J.; Eckert, J.; Hay, P.J.; Ott, K.C.; J. Phys. Chem. B 104 (2000) 12157–12164; doi:

data_1521158
_publ_section_title
;
 The siting of Ti in TS-1 is non-random. Powder neutron diffraction
 studies and theoretical calculations of TS-1 and FeS=1
;
_journal_name_full               'J. Phys. Chem. B'
_journal_page_first              12157
_journal_page_last               12164
_journal_volume                  104
_journal_year                    2000
_chemical_formula_sum            'O24 Si11.691 Ti0.309'
_chemical_name_systematic        'Ti0.309 Si11.691 O24'
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
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_cell_angle_beta                 90
_cell_angle_gamma                90
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_cod_data_source_file            Hijar_JPCBFK_2000_1602.cif
_cod_data_source_block           O24Si11.691Ti0.309
_cod_database_code               1521158