LMucko/crystallography-open-database huggingface dataset:
Synthesis, Crystal Structure, and Solid-State NMR Spectroscopy of a New Open-Framework Aluminophosphate (NH4)2Al4(PO4)4(HPO4)·H2O
Zhou, Dan; Chen, Lei; Yu, Jihong; Li, Yi; Yan, Wenfu; Deng, Feng; Xu, Ruren; Inorganic Chemistry 44 (2005) 4391–4397; doi:10.1021/ic048476x

data_4343949
_publ_section_title
;
 Synthesis, Crystal Structure, and Solid-State NMR Spectroscopy of a New
 Open-Framework Aluminophosphate (NH4)2Al4(PO4)4(HPO4)&#x00B7;H2O
;
_journal_coden_ASTM              INOCAJ
_journal_issue                   12
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4391
_journal_page_last               4397
_journal_paper_doi               10.1021/ic048476x
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'Al4 H11 N2 O21 P5'
_chemical_name_systematic        '(N H4)2 Al4 (P O4)4 (H P O4) (H2 O)'
_space_group_IT_number           4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 91.361
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.0568
_cell_length_b                   21.6211
_cell_length_c                   8.1724
_cell_volume                     893.266
_cod_data_source_file            Zhou_INOCAJ_2005_575.cif
_cod_data_source_block           H11Al4N2O21P5
_cod_original_cell_volume        893.2657
_cod_original_formula_sum        'H11 Al4 N2 O21 P5'
_cod_database_code               4343949
Independent structural and valence state transitions in the cation-ordered double perovskites Ba(2-x) Sr(x) Tb Ir O4
Zhou, Q.; Kennedy, B.J.; Journal of Solid State Chemistry 178 (2005) 3589–3594; doi:

data_1529057
_publ_section_title
;
 Independent structural and valence state transitions in the
 cation-ordered double perovskites Ba(2-x) Sr(x) Tb Ir O4
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              3589
_journal_page_last               3594
_journal_volume                  178
_journal_year                    2005
_chemical_formula_sum            'Ba2 Ir O6 Tb'
_chemical_name_systematic        'Ba2 Tb Ir O6'
_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                   8.3848
_cell_length_b                   8.3848
_cell_length_c                   8.3848
_cell_volume                     589.492
_citation_journal_id_ASTM        JSSCBI
_cod_data_source_file            Zhou_JSSCBI_2005_747.cif
_cod_data_source_block           Ba2Ir1O6Tb1
_cod_original_cell_volume        589.4922
_cod_original_formula_sum        'Ba2 Ir1 O6 Tb1'
_cod_database_code               1529057
Structure, vibrational analysis, and insights into host-guest interactions in as-synthesized pure silica ITQ-12 zeolite by periodic B3LYP calculations
Zicovich-Wilson, C.M.; Durand-Niconoff, J.S.; San-Roman, M.L.; Camblor, M.A.; Pascale, F.; Journal of the American Chemical Society 129 (2007) 11512–11523; doi:

data_4124117
_publ_section_title
;
 Structure, vibrational analysis, and insights into host-guest
 interactions in as-synthesized pure silica ITQ-12 zeolite by periodic
 B3LYP calculations
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11512
_journal_page_last               11523
_journal_volume                  129
_journal_year                    2007
_chemical_formula_sum            'O2.33333 Si'
_chemical_name_systematic        'Si O2'
_space_group_IT_number           1
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_cell_angle_alpha                81.3651
_cell_angle_beta                 98.6349
_cell_angle_gamma                69.07574
_cell_formula_units_Z            6
_cell_length_a                   9.115429
_cell_length_b                   9.115429
_cell_length_c                   8.8639
_cell_volume                     663.380
_citation_journal_id_ASTM        JACSAT
_cod_data_source_file            Zicovich-Wilson_JACSAT_2007_1339.cif
_cod_data_source_block           O2.33333Si1
_cod_original_cell_volume        663.3801
_cod_original_formula_sum        'O2.33333 Si1'
_cod_database_code               4124117
Structure, vibrational analysis, and insights into host-guest interactions in as-synthesized pure silica ITQ-12 zeolite by periodic B3LYP calculations
Zicovich-Wilson, C.M.; San-Roman, M.L.; Camblor, M.A.; Pascale, F.; Durand-Niconoff, J.S.; Journal of the American Chemical Society 129 (2007) 11512–11523; doi:

data_4124118
_publ_section_title
;
 Structure, vibrational analysis, and insights into host-guest
 interactions in as-synthesized pure silica ITQ-12 zeolite by periodic
 B3LYP calculations
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11512
_journal_page_last               11523
_journal_volume                  129
_journal_year                    2007
_chemical_formula_sum            'O2 Si'
_chemical_name_systematic        'Si O2'
_space_group_IT_number           1
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_cell_angle_alpha                81.02271
_cell_angle_beta                 98.20141
_cell_angle_gamma                68.48608
_cell_formula_units_Z            12
_cell_length_a                   9.208837
_cell_length_b                   9.174551
_cell_length_c                   8.984374
_cell_volume                     680.826
_citation_journal_id_ASTM        JACSAT
_cod_data_source_file            Zicovich-Wilson_JACSAT_2007_1340.cif
_cod_data_source_block           O2Si1
_cod_original_cell_volume        680.8264
_cod_original_formula_sum        'O2 Si1'
_cod_database_code               4124118
Structure of sodium sulfate tellurate
Zilber, R.; Tordjman, I.; Guitel, J.C.; Acta Crystallographica B (24,1968-38,1982) 36 (1980) 2741–2743; doi:

data_2106615
_publ_section_title
;
 Structure of sodium sulfate tellurate
;
_journal_name_full               'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first              2741
_journal_page_last               2743
_journal_volume                  36
_journal_year                    1980
_chemical_formula_sum            'H6 Na2 O10 S Te'
_chemical_name_systematic        '(Na2 (S O4)) (Te (O H)6)'
_space_group_IT_number           9
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_cell_angle_alpha                90
_cell_angle_beta                 94.73
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.459
_cell_length_b                   10.306
_cell_length_c                   15.349
_cell_volume                     860.601
_citation_journal_id_ASTM        ACBCAR
_cod_data_source_file            Zilber_ACBCAR_1980_60.cif
_cod_data_source_block           H6Na2O10S1Te1
_cod_original_cell_volume        860.6008
_cod_original_formula_sum        'H6 Na2 O10 S1 Te1'
_cod_database_code               2106615
Isomorphism of anhydrous tetrahedral halides and silicon chalcogenides: energy landscape of crystalline Be F2, Be Cl3, Si O2, and Si S2
Zwijnenburg, M.A.; Bell, R.G.; Cora, F.; Journal of the American Chemical Society 130 (2008) 11082–11087; doi:

data_4124119
_publ_section_title
;
 Isomorphism of anhydrous tetrahedral halides and silicon chalcogenides:
 energy landscape of crystalline Be F2, Be Cl3, Si O2, and Si S2
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11082
_journal_page_last               11087
_journal_volume                  130
_journal_year                    2008
_chemical_formula_sum            'Be F2'
_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                 120.02
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   6.97192
_cell_length_b                   12.02685
_cell_length_c                   6.96194
_cell_volume                     505.449
_citation_journal_id_ASTM        JACSAT
_cod_data_source_file            Zwijnenburg_JACSAT_2008_1549.cif
_cod_data_source_block           Be1F2
_cod_original_cell_volume        505.4493
_cod_original_formula_sum        'Be1 F2'
_cod_database_code               4124119
Isomorphism of anhydrous tetrahedral halides and silicon chalcogenides: energy landscape of crystalline Be F2, Be Cl3, Si O2, and Si S2
Zwijnenburg, M.A.; Cora, F.; Bell, R.G.; Journal of the American Chemical Society 130 (2008) 11082–11087; doi:

data_4124120
_publ_section_title
;
 Isomorphism of anhydrous tetrahedral halides and silicon chalcogenides:
 energy landscape of crystalline Be F2, Be Cl3, Si O2, and Si S2
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11082
_journal_page_last               11087
_journal_volume                  130
_journal_year                    2008
_chemical_formula_sum            'Be F2'
_space_group_IT_number           218
_symmetry_space_group_name_Hall  'P -4n 2 3'
_symmetry_space_group_name_H-M   'P -4 3 n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   8.529749
_cell_length_b                   8.529749
_cell_length_c                   8.529749
_cell_volume                     620.596
_citation_journal_id_ASTM        JACSAT
_cod_data_source_file            Zwijnenburg_JACSAT_2008_1550.cif
_cod_data_source_block           Be1F2
_cod_original_cell_volume        620.5956
_cod_original_formula_sum        'Be1 F2'
_cod_database_code               4124120
Isomorphism of anhydrous tetrahedral halides and silicon chalcogenides: energy landscape of crystalline Be F2, Be Cl3, Si O2, and Si S2
Zwijnenburg, M.A.; Cora, F.; Bell, R.G.; Journal of the American Chemical Society 130 (2008) 11082–11087; doi:

data_4124121
_publ_section_title
;
 Isomorphism of anhydrous tetrahedral halides and silicon chalcogenides:
 energy landscape of crystalline Be F2, Be Cl3, Si O2, and Si S2
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11082
_journal_page_last               11087
_journal_volume                  130
_journal_year                    2008
_chemical_formula_sum            'Be F2'
_space_group_IT_number           166
_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            36
_cell_length_a                   13.1285
_cell_length_b                   13.1285
_cell_length_c                   14.42939
_cell_volume                     2153.817
_citation_journal_id_ASTM        JACSAT
_cod_data_source_file            Zwijnenburg_JACSAT_2008_1551.cif
_cod_data_source_block           Be1F2
_cod_original_cell_volume        2153.816
_cod_original_formula_sum        'Be1 F2'
_cod_database_code               4124121
Isomorphism of anhydrous tetrahedral halides and silicon chalcogenides: energy landscape of crystalline Be F2, Be Cl3, Si O2, and Si S2
Zwijnenburg, M.A.; Cora, F.; Bell, R.G.; Journal of the American Chemical Society 130 (2008) 11082–11087; doi:

data_4124122
_publ_section_title
;
 Isomorphism of anhydrous tetrahedral halides and silicon chalcogenides:
 energy landscape of crystalline Be F2, Be Cl3, Si O2, and Si S2
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11082
_journal_page_last               11087
_journal_volume                  130
_journal_year                    2008
_chemical_formula_sum            'Be Cl2'
_space_group_IT_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
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            48
_cell_length_a                   19.79146
_cell_length_b                   19.79146
_cell_length_c                   19.79146
_cell_volume                     7752.352
_citation_journal_id_ASTM        JACSAT
_cod_data_source_file            Zwijnenburg_JACSAT_2008_1552.cif
_cod_data_source_block           Be1Cl2
_cod_original_cell_volume        7752.348
_cod_original_formula_sum        'Be1 Cl2'
_cod_database_code               4124122
Isomorphism of anhydrous tetrahedral halides and silicon chalcogenides: energy landscape of crystalline Be F2, Be Cl3, Si O2, and Si S2
Zwijnenburg, M.A.; Cora, F.; Bell, R.G.; Journal of the American Chemical Society 130 (2008) 11082–11087; doi:

data_4124123
_publ_section_title
;
 Isomorphism of anhydrous tetrahedral halides and silicon chalcogenides:
 energy landscape of crystalline Be F2, Be Cl3, Si O2, and Si S2
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11082
_journal_page_last               11087
_journal_volume                  130
_journal_year                    2008
_chemical_formula_sum            'Be Cl2'
_space_group_IT_number           145
_symmetry_space_group_name_Hall  'P 32'
_symmetry_space_group_name_H-M   'P 32'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            9
_cell_length_a                   11.51593
_cell_length_b                   11.51593
_cell_length_c                   8.400845
_cell_volume                     964.832
_citation_journal_id_ASTM        JACSAT
_cod_data_source_file            Zwijnenburg_JACSAT_2008_1553.cif
_cod_data_source_block           Be1Cl2
_cod_original_cell_volume        964.8325
_cod_original_formula_sum        'Be1 Cl2'
_cod_database_code               4124123
Isomorphism of anhydrous tetrahedral halides and silicon chalcogenides: energy landscape of crystalline Be F2, Be Cl3, Si O2, and Si S2
Zwijnenburg, M.A.; Cora, F.; Bell, R.G.; Journal of the American Chemical Society 130 (2008) 11082–11087; doi:

data_4124124
_publ_section_title
;
 Isomorphism of anhydrous tetrahedral halides and silicon chalcogenides:
 energy landscape of crystalline Be F2, Be Cl3, Si O2, and Si S2
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11082
_journal_page_last               11087
_journal_volume                  130
_journal_year                    2008
_chemical_formula_sum            'Be Cl2'
_space_group_IT_number           218
_symmetry_space_group_name_Hall  'P -4n 2 3'
_symmetry_space_group_name_H-M   'P -4 3 n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   9.845269
_cell_length_b                   9.845269
_cell_length_c                   9.845269
_cell_volume                     954.295
_citation_journal_id_ASTM        JACSAT
_cod_data_source_file            Zwijnenburg_JACSAT_2008_1554.cif
_cod_data_source_block           Be1Cl2
_cod_original_cell_volume        954.2953
_cod_original_formula_sum        'Be1 Cl2'
_cod_database_code               4124124
Structure du Cyanure de Sodium Hydrate
le Bihan, M.T.; Acta Crystallographica (1,1948-23,1967) 11 (1958) 770–773; doi:

data_2310704
_publ_section_title
;
 Structure du Cyanure de Sodium Hydrate
;
_journal_name_full               'Acta Crystallographica (1,1948-23,1967)'
_journal_page_first              770
_journal_page_last               773
_journal_volume                  11
_journal_year                    1958
_chemical_formula_sum            'C H4 N Na O2'
_chemical_name_systematic        'Na C N (H2 O)2'
_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                 103
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.54
_cell_length_b                   10.66
_cell_length_c                   6.08
_cell_volume                     413.012
_citation_journal_id_ASTM        ACCRA9
_cod_data_source_file            leBihan_ACCRA9_1958_275.cif
_cod_data_source_block           C1H4N1Na1O2
_cod_original_cell_volume        413.0118
_cod_original_sg_symbol_Hall     '-P 2ybc (z,y,-x)'
_cod_original_formula_sum        'C1 H4 N1 Na1 O2'
_cod_database_code               2310704
Etude de Chromates, Molybdates et Tungstates Hydrates. III. Etude Structurale du Molybdate de Zinc Dihydrate
le Marouille, J.Y.; Bars, O.; Grandjean, D.; Acta Crystallographica B (24,1968-38,1982) 36 (1980) 2558–2560; doi:

data_2106616
_publ_section_title
;
 Etude de Chromates, Molybdates et Tungstates Hydrates. III. Etude
 Structurale du Molybdate de Zinc Dihydrate
;
_journal_name_full               'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first              2558
_journal_page_last               2560
_journal_volume                  36
_journal_year                    1980
_chemical_formula_sum            'H4 Mo O6 Zn'
_chemical_name_systematic        'Zn Mo O4 (H2 O)2'
_space_group_IT_number           4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.57
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.546
_cell_length_b                   10.263
_cell_length_c                   5.887
_cell_volume                     516.309
_citation_journal_id_ASTM        ACBCAR
_cod_data_source_file            leMarouille_ACBCAR_1980_86.cif
_cod_data_source_block           H4Mo1O6Zn1
_cod_original_formula_sum        'H4 Mo1 O6 Zn1'
_cod_database_code               2106616
On the Magnetic Structure of Dy Cr O3
van Laar, B.; Elemans, J.B.A.A.; Journal de Physique (Paris) 32 (1971) 301–304; doi:

data_1529058
_publ_section_title
;
 On the Magnetic Structure of Dy Cr O3
;
_journal_name_full               'Journal de Physique (Paris)'
_journal_page_first              301
_journal_page_last               304
_journal_volume                  32
_journal_year                    1971
_chemical_formula_sum            'Cr Dy O3'
_chemical_name_systematic        'Dy Cr O3'
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2c 2ab'
_symmetry_space_group_name_H-M   'P b n m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.271
_cell_length_b                   5.525
_cell_length_c                   7.561
_cell_volume                     220.194
_citation_journal_id_ASTM        JOPQAG
_cod_data_source_file            vanLaar_JOPQAG_1971_118.cif
_cod_data_source_block           Cr1Dy1O3
_cod_original_cell_volume        220.1935
_cod_original_sg_symbol_Hall     '-P 2ac 2n (z,x,y)'
_cod_original_formula_sum        'Cr1 Dy1 O3'
_cod_database_code               1529058
The crystal structures of Na6 Mn Cl8 and Na2 Mn3 Cl8 and some isostructural compounds
van Loon, C.J.J.; Ijdo, D.J.W.; Acta Crystallographica B (24,1968-38,1982) 31 (1975) 770–773; doi:

data_2106617
_publ_section_title
;
 The crystal structures of Na6 Mn Cl8 and Na2 Mn3 Cl8 and some
 isostructural compounds
;
_journal_name_full               'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first              770
_journal_page_last               773
_journal_volume                  31
_journal_year                    1975
_chemical_formula_sum            'Cl8 Mn Na6'
_chemical_name_systematic        'Na6 Mn Cl8'
_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                   11.2274
_cell_length_b                   11.2274
_cell_length_c                   11.2274
_cell_volume                     1415.264
_citation_journal_id_ASTM        ACBCAR
_cod_data_source_file            vanLoon_ACBCAR_1975_1939.cif
_cod_data_source_block           Cl8Mn1Na6
_cod_original_formula_sum        'Cl8 Mn1 Na6'
_cod_database_code               2106617
The crystal structures of Na6 Mn Cl8 and Na2 Mn3 Cl8 and some isostructural compounds
van Loon, C.J.J.; Ijdo, D.J.W.; Acta Crystallographica B (24,1968-38,1982) 31 (1975) 770–773; doi:

data_2106618
_publ_section_title
;
 The crystal structures of Na6 Mn Cl8 and Na2 Mn3 Cl8 and some
 isostructural compounds
;
_journal_name_full               'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first              770
_journal_page_last               773
_journal_volume                  31
_journal_year                    1975
_chemical_formula_sum            'Cl8 Mn3 Na2'
_chemical_name_systematic        'Na2 Mn3 Cl8'
_space_group_IT_number           166
_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                   7.4563
_cell_length_b                   7.4563
_cell_length_c                   19.591
_cell_volume                     943.266
_citation_journal_id_ASTM        ACBCAR
_cod_data_source_file            vanLoon_ACBCAR_1975_1940.cif
_cod_data_source_block           Cl8Mn3Na2
_cod_original_cell_volume        943.2655
_cod_database_code               2106618
Crystal structure of a monoclinic form of aluminium metaphosphate, Al (P O3)3
van der Meer, H.; Acta Crystallographica B (24,1968-38,1982) 32 (1976) 2423–2426; doi:

data_2106619
_publ_section_title
;
 Crystal structure of a monoclinic form of aluminium metaphosphate, Al (P
 O3)3
;
_journal_name_full               'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first              2423
_journal_page_last               2426
_journal_volume                  32
_journal_year                    1976
_chemical_formula_sum            'Al O9 P3'
_chemical_name_systematic        'Al (P O3)3'
_space_group_IT_number           9
_symmetry_space_group_name_Hall  'I -2yc'
_symmetry_space_group_name_H-M   'I 1 c 1'
_cell_angle_alpha                90
_cell_angle_beta                 81.63
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   10.423
_cell_length_b                   18.687
_cell_length_c                   9.222
_cell_volume                     1777.079
_citation_journal_id_ASTM        ACBCAR
_cod_data_source_file            vanderMeer_ACBCAR_1976_405.cif
_cod_data_source_block           Al1O9P3
_cod_original_sg_symbol_Hall     'C -2yc (x,y,-x+z)'
_cod_original_formula_sum        'Al1 O9 P3'
_cod_database_code               2106619