LMucko/crystallography-open-database huggingface dataset:
High-temperature rutile-derived crystallographic shear structures. I. (020)R C S structures
Bursill, L.; Grey, I.E.; Lloyd, D.J.; Journal of Solid State Chemistry 16 (1976) 331–347; doi:

data_1541677
_publ_section_title
;
 High-temperature rutile-derived crystallographic shear structures. I.
 (020)R C S structures
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              331
_journal_page_last               347
_journal_volume                  16
_journal_year                    1976
_chemical_formula_sum            'Fe0.1482 O2 Ti0.8882'
_chemical_name_systematic        '(Fe0.1482 Ti0.8882) O2'
_space_group_IT_number           36
_symmetry_space_group_name_Hall  'A -2 2a'
_symmetry_space_group_name_H-M   'A 21 a m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            22
_cell_length_a                   4.618
_cell_length_b                   51.36
_cell_length_c                   2.953
_cell_volume                     700.394
_citation_journal_id_ASTM        JSSCBI
_cod_data_source_file            Bursill_JSSCBI_1976_617.cif
_cod_data_source_block           Fe0.1482O2Ti0.8882
_cod_original_sg_symbol_Hall     'C 2c -2 (z,y,-x)'
_cod_database_code               1541677
Oxonium diaquadisulphatoindium(III) dihydrate (H3 O)+ (In(H2 O)2 (S O4)2)- * 2 H2 O
Caminiti, R.; Marongiu, G.; Paschina, G.; Crystal Structure Communications 11 (1982) 955–958; doi:

data_1541678
_publ_section_title
;
 Oxonium diaquadisulphatoindium(III) dihydrate (H3 O)+ (In(H2 O)2 (S
 O4)2)- * 2 H2 O
;
_journal_name_full               'Crystal Structure Communications'
_journal_page_first              955
_journal_page_last               958
_journal_volume                  11
_journal_year                    1982
_chemical_formula_sum            'H11 In O13 S2'
_chemical_name_systematic        '(H3 O) In (S O4)2 (H2 O)4'
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 102.6
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.57
_cell_length_b                   10.77
_cell_length_c                   9.25
_cell_volume                     1027.650
_citation_journal_id_ASTM        CSCMCS
_cod_data_source_file            Caminiti_CSCMCS_1982_1385.cif
_cod_data_source_block           H11In1O13S2
_cod_original_cell_volume        1027.65
_cod_original_formula_sum        'H11 In1 O13 S2'
_cod_database_code               1541678
Synthesis and characterisation of molybdenum(VI) oxide sulfates and crystal structures of two polymorphs of Mo O2 (S O4)
Christiansen, A.F.; Fjellvag, H.; Kjekshus, A.; Klewe, B.; Journal of the Chemical Society. Dalton Transactions 2001 (2001) 806–815; doi:

data_7037803
_publ_section_title
;
 Synthesis and characterisation of molybdenum(VI) oxide sulfates and
 crystal structures of two polymorphs of Mo O2 (S O4)
;
_journal_name_full
'Journal of the Chemical Society. Dalton Transactions'
_journal_page_first              806
_journal_page_last               815
_journal_volume                  2001
_journal_year                    2001
_chemical_formula_sum            'Mo O6 S'
_chemical_name_systematic        'Mo O2 (S O4)'
_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                 104.48
_cell_angle_gamma                90
_cell_formula_units_Z            24
_cell_length_a                   26.33589
_cell_length_b                   12.2901
_cell_length_c                   8.5892
_cell_volume                     2691.764
_citation_journal_id_ASTM        JCSDAA
_cod_data_source_file            Christiansen_JCSDAA_2001_160.cif
_cod_data_source_block           Mo1O6S1
_cod_original_cell_volume        2691.763
_cod_original_formula_sum        'Mo1 O6 S1'
_cod_database_code               7037803
On the crystal structure of vesuvianite
Coda, A.; della Giusta, A.; Isetti, G.; Mazzi, F.; Atti della Accademia delle Scienze di Torino, Classe di Scienze Fisiche, Matematiche e Naturali 105 (1971) 63–84; doi:

data_1541679
_publ_section_title
;
 On the crystal structure of vesuvianite
;
_journal_name_full
;
Atti della Accademia delle Scienze di Torino, Classe di Scienze Fisiche, 
Matematiche e Naturali
;
_journal_page_first              63
_journal_page_last               84
_journal_volume                  105
_journal_year                    1971
_chemical_formula_sum
'Al9.2 Ca19 Fe2.5 H6.2 Mg1.7 Mn0.2 O78 Si18 Ti0.4'
_chemical_name_systematic
;
Ca19 (Mg1.7 Fe2.5 Al1.2 Ti.4 Mn.2) Al8 (Si O4)10 (Si2 O7)4 O10 H6.2
;
_space_group_IT_number           126
_symmetry_space_group_name_Hall  '-P 4a 2bc'
_symmetry_space_group_name_H-M   'P 4/n n c :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   15.565
_cell_length_b                   15.565
_cell_length_c                   11.816
_cell_volume                     2862.653
_citation_journal_id_ASTM        AATFAA
_cod_data_source_file            Coda_AATFAA_1971_1394.cif
_cod_data_source_block           H6.2Al9.2Ca19Fe2.5Mg1.7Mn0.2O78Si18Ti0.4
_cod_original_formula_sum
'H6.2 Al9.2 Ca19 Fe2.5 Mg1.7 Mn0.2 O78 Si18 Ti0.4'
_cod_database_code               1541679
Rapid neutron-diffraction data collection for hydrogen-bonding studies: application of the Laue diffractometer (LADI) to the case study zinc tris(thiourea) sulfate
Cole, J. M.; McIntyre, G. J.; Lehmann, M. S.; Myles, D. A. A.; Wilkinson, C.; Howard, J. A. K.; Acta Crystallographica Section A 57 (2001) 429–434; doi:10.1107/S010876730100349X

data_2311061
_publ_section_title
;
 Rapid neutron-diffraction data collection for hydrogen-bonding studies:
 application of the Laue diffractometer (LADI) to the case study zinc
 tris(thiourea) sulfate
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section A'
_journal_page_first              429
_journal_page_last               434
_journal_paper_doi               10.1107/S010876730100349X
_journal_volume                  57
_journal_year                    2001
_chemical_formula_sum            'C3 H12 N6 O4 S4 Zn'
_chemical_name_systematic        'Zn (S C (N H2)2)3 (S O4)'
_space_group_IT_number           29
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.0616
_cell_length_b                   7.7264
_cell_length_c                   15.558
_cell_volume                     1329.685
_citation_journal_id_ASTM        ACACEQ
_cod_data_source_file            Cole_ACACEQ_2001_148.cif
_cod_data_source_block           C3H12N6O4S4Zn1
_cod_original_formula_sum        'C3 H12 N6 O4 S4 Zn1'
_cod_database_code               2311061
Crystal structure of hexapotassium heptaselenidodistannate
Eisenmann, B.; Hansa, J.; Zeitschrift fuer Kristallographie (149,1979-) 203 (1993) 303–304; doi:

data_8104355
_publ_section_title
;
 Crystal structure of hexapotassium heptaselenidodistannate
;
_journal_name_full
'Zeitschrift fuer Kristallographie (149,1979-)'
_journal_page_first              303
_journal_page_last               304
_journal_volume                  203
_journal_year                    1993
_chemical_formula_sum            'K6 Se7 Sn2'
_chemical_name_systematic        'K6 (Sn2 Se7)'
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 102.6
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.052
_cell_length_b                   12.328
_cell_length_c                   19.709
_cell_volume                     4043.387
_citation_journal_id_ASTM        ZEKRDZ
_cod_data_source_file            Eisenmann_ZEKRDZ_1993_1517.cif
_cod_data_source_block           K6Se7Sn2
_cod_database_code               8104355
An X-Ray Study of Non-stoichiometric Pr~0.6~Gd~0.4~O~1.5+δ~
Endo, Kazuhiro; Yamauchi, Shigeru; Fueki, Kazuo; Mukaibo, Takashi; Bulletin of the Chemical Society of Japan 49 (1976) 1191–1193; doi:10.1246/bcsj.49.1191

data_1541680
_publ_section_title
;
 An X-Ray Study of Non-stoichiometric Pr~0.6~Gd~0.4~O~1.5+\d~
;
_journal_name_full               'Bulletin of the Chemical Society of Japan'
_journal_page_first              1191
_journal_page_last               1193
_journal_paper_doi               10.1246/bcsj.49.1191
_journal_volume                  49
_journal_year                    1976
_chemical_formula_sum            'Gd0.4 O1.5 Pr0.6'
_chemical_name_systematic        'Pr.6 Gd.4 O1.500'
_space_group_IT_number           206
_symmetry_space_group_name_Hall  '-I 2b 2c 3'
_symmetry_space_group_name_H-M   'I a -3'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            32
_cell_length_a                   11.006
_cell_length_b                   11.006
_cell_length_c                   11.006
_cell_volume                     1333.179
_citation_journal_id_ASTM        BCSJA8
_cod_data_source_file            Endo_BCSJA8_1976_1240.cif
_cod_data_source_block           Gd0.4O1.5Pr0.6
_cod_database_code               1541680
An X-Ray Study of Non-stoichiometric Pr~0.6~Gd~0.4~O~1.5+δ~
Endo, Kazuhiro; Yamauchi, Shigeru; Fueki, Kazuo; Mukaibo, Takashi; Bulletin of the Chemical Society of Japan 49 (1976) 1191–1193; doi:10.1246/bcsj.49.1191

data_1541681
_publ_section_title
;
 An X-Ray Study of Non-stoichiometric Pr~0.6~Gd~0.4~O~1.5+\d~
;
_journal_name_full               'Bulletin of the Chemical Society of Japan'
_journal_page_first              1191
_journal_page_last               1193
_journal_paper_doi               10.1246/bcsj.49.1191
_journal_volume                  49
_journal_year                    1976
_chemical_formula_sum            'Gd0.4 O1.575 Pr0.6'
_chemical_name_systematic        'Pr.6 Gd.4 O1.575'
_space_group_IT_number           206
_symmetry_space_group_name_Hall  '-I 2b 2c 3'
_symmetry_space_group_name_H-M   'I a -3'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            32
_cell_length_a                   10.957
_cell_length_b                   10.957
_cell_length_c                   10.957
_cell_volume                     1315.452
_citation_journal_id_ASTM        BCSJA8
_cod_data_source_file            Endo_BCSJA8_1976_1241.cif
_cod_data_source_block           Gd0.4O1.575Pr0.6
_cod_database_code               1541681
An X-Ray Study of Non-stoichiometric Pr~0.6~Gd~0.4~O~1.5+δ~
Endo, Kazuhiro; Yamauchi, Shigeru; Fueki, Kazuo; Mukaibo, Takashi; Bulletin of the Chemical Society of Japan 49 (1976) 1191–1193; doi:10.1246/bcsj.49.1191

data_1541682
_publ_section_title
;
 An X-Ray Study of Non-stoichiometric Pr~0.6~Gd~0.4~O~1.5+\d~
;
_journal_name_full               'Bulletin of the Chemical Society of Japan'
_journal_page_first              1191
_journal_page_last               1193
_journal_paper_doi               10.1246/bcsj.49.1191
_journal_volume                  49
_journal_year                    1976
_chemical_formula_sum            'Gd0.4 O1.62 Pr0.6'
_chemical_name_systematic        '(Pr0.6 Gd0.4) O1.62'
_space_group_IT_number           206
_symmetry_space_group_name_Hall  '-I 2b 2c 3'
_symmetry_space_group_name_H-M   'I a -3'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            32
_cell_length_a                   10.927
_cell_length_b                   10.927
_cell_length_c                   10.927
_cell_volume                     1304.676
_citation_journal_id_ASTM        BCSJA8
_cod_data_source_file            Endo_BCSJA8_1976_1242.cif
_cod_data_source_block           Gd0.4O1.62Pr0.6
_cod_original_cell_volume        1304.677
_cod_database_code               1541682
An X-Ray Study of Non-stoichiometric Pr~0.6~Gd~0.4~O~1.5+δ~
Endo, Kazuhiro; Yamauchi, Shigeru; Fueki, Kazuo; Mukaibo, Takashi; Bulletin of the Chemical Society of Japan 49 (1976) 1191–1193; doi:10.1246/bcsj.49.1191

data_1541683
_publ_section_title
;
 An X-Ray Study of Non-stoichiometric Pr~0.6~Gd~0.4~O~1.5+\d~
;
_journal_name_full               'Bulletin of the Chemical Society of Japan'
_journal_page_first              1191
_journal_page_last               1193
_journal_paper_doi               10.1246/bcsj.49.1191
_journal_volume                  49
_journal_year                    1976
_chemical_formula_sum            'Gd0.4 O1.675 Pr0.6'
_chemical_name_systematic        'Pr.6 Gd.4 O1.675'
_space_group_IT_number           206
_symmetry_space_group_name_Hall  '-I 2b 2c 3'
_symmetry_space_group_name_H-M   'I a -3'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            32
_cell_length_a                   10.897
_cell_length_b                   10.897
_cell_length_c                   10.897
_cell_volume                     1293.960
_citation_journal_id_ASTM        BCSJA8
_cod_data_source_file            Endo_BCSJA8_1976_1243.cif
_cod_data_source_block           Gd0.4O1.675Pr0.6
_cod_original_cell_volume        1293.96
_cod_database_code               1541683
Structural redetermination of Rh4 (C O)12 at 293 and 173K and analysis of the thermal motion in relation to the dynamical behaviour
Farrugia, L.J.; Journal of Cluster Science 11 (2000) 39–53; doi:

data_1541684
_publ_section_title
;
 Structural redetermination of Rh4 (C O)12 at 293 and 173K and analysis of
 the thermal motion in relation to the dynamical behaviour
;
_journal_name_full               'Journal of Cluster Science'
_journal_page_first              39
_journal_page_last               53
_journal_volume                  11
_journal_year                    2000
_chemical_formula_sum            'C12 O12 Rh4'
_chemical_name_systematic        'Rh4 (C O)12'
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.64
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.127
_cell_length_b                   11.672
_cell_length_c                   17.492
_cell_volume                     1863.313
_citation_journal_id_ASTM        JCSCEB
_cod_data_source_file            Farrugia_JCSCEB_2000_232.cif
_cod_data_source_block           C12O12Rh4
_cod_original_cell_volume        1863.312
_cod_database_code               1541684
Synthesis, structures and properties of the niobium and tantalum telluride cubane clusters (M4 (mue4-O) (mue3-Te)4 (C N)12)(6-) (M = Nb or Ta)
Fedin, V.P.; Fenske, D.; Kalinina, I.V.; Virovets, A.V.; Izvestiya Akad. Nauk, Seriya Khimicheskaya 50 (2001) 892–896; doi:

data_1541685
_publ_section_title
;
 Synthesis, structures and properties of the niobium and tantalum
 telluride cubane clusters (M4 (mue4-O) (mue3-Te)4 (C N)12)(6-) (M = Nb or
 Ta)
;
_journal_name_full               'Izvestiya Akad. Nauk, Seriya Khimicheskaya'
_journal_page_first              892
_journal_page_last               896
_journal_volume                  50
_journal_year                    2001
_chemical_formula_sum            'C12 H9 K7 N12 O6 Ta4 Te4'
_chemical_name_systematic        '(K6 (Ta4 Te4 O (C N)12)) (K O H) (H2 O)4'
_space_group_IT_number           11
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 101.917
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.9409
_cell_length_b                   18.837
_cell_length_c                   10.1249
_cell_volume                     1855.094
_citation_journal_id_ASTM        IASKEA
_cod_data_source_file            Fedin_IASKEA_2001_356.cif
_cod_data_source_block           C12H9K7N12O6Ta4Te4
_cod_database_code               1541685
X-ray structure and (77)Se, (31)P and (13)C MAS NMR of the dinuclear complex 1,2-bis(selenourea)-1kappaSe,2kappaSe -1,2-bis(trimethylphosphine)digold(I) chloride
Fettouhi, M.; Wazeer, M.I.M.; Ahmad, S.; Isab, A.A.; Polyhedron 23 (2004) 1–4; doi:

data_1541686
_publ_section_title
;
 X-ray structure and (77)Se, (31)P and (13)C MAS NMR of the dinuclear
 complex 1,2-bis(selenourea)-1kappaSe,2kappaSe
 -1,2-bis(trimethylphosphine)digold(I) chloride
;
_journal_name_full               Polyhedron
_journal_page_first              1
_journal_page_last               4
_journal_volume                  23
_journal_year                    2004
_chemical_formula_sum            'C8 H26 Au2 Cl2 N4 P2 Se2'
_chemical_name_systematic        '((C Se (N H2)2)2 ((C H3)3 P)2 Au2) Cl2'
_space_group_IT_number           114
_symmetry_space_group_name_Hall  'P -4 2n'
_symmetry_space_group_name_H-M   'P -4 21 c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.7588
_cell_length_b                   10.7588
_cell_length_c                   18.6845
_cell_volume                     2162.764
_citation_journal_id_ASTM        PLYHDE
_cod_data_source_file            Fettouhi_PLYHDE_2004_498.cif
_cod_data_source_block           C8H26Au2Cl2N4P2Se2
_cod_database_code               1541686
Die Kristallstruktur von Na4 Ca Si3 O9 und dessen strukturelle Beziehungen zu K4 Sr Ge3 O9 und Ca3 Al2 O6
Fischer, R.X.; Tillmanns, E.; Zeitschrift fuer Kristallographie (149,1979-) 166 (1984) 245–256; doi:

data_8104356
_publ_section_title
;
 Die Kristallstruktur von Na4 Ca Si3 O9 und dessen strukturelle
 Beziehungen zu K4 Sr Ge3 O9 und Ca3 Al2 O6
;
_journal_name_full
'Zeitschrift fuer Kristallographie (149,1979-)'
_journal_page_first              245
_journal_page_last               256
_journal_volume                  166
_journal_year                    1984
_chemical_formula_sum            'Ca3.84 Na15.6 O36 Si12'
_chemical_name_systematic        'Na15.6 Ca3.84 (Si12 O36)'
_space_group_IT_number           205
_symmetry_space_group_name_Hall  '-P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P a -3'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.087
_cell_length_b                   15.087
_cell_length_c                   15.087
_cell_volume                     3434.066
_citation_journal_id_ASTM        ZEKRDZ
_cod_data_source_file            Fischer_ZEKRDZ_1984_1905.cif
_cod_data_source_block           Ca3.84Na15.6O36Si12
_cod_database_code               8104356
Die ungewoehnliche Umwandlung von P (Sn Me3)3 in P4 (Sn Me2)6
Fuhr, O.; Fenske, D.; Zeitschrift fuer Anorganische und Allgemeine Chemie 630 (2004) 244–246; doi:

data_1541687
_publ_section_title
;
 Die ungewoehnliche Umwandlung von P (Sn Me3)3 in P4 (Sn Me2)6
;
_journal_name_full
'Zeitschrift fuer Anorganische und Allgemeine Chemie'
_journal_page_first              244
_journal_page_last               246
_journal_volume                  630
_journal_year                    2004
_chemical_formula_sum            'C12 H36 P4 Sn6'
_chemical_name_systematic        '(Sn (C H3)2)6 P4'
_space_group_IT_number           63
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.864
_cell_length_b                   11.181
_cell_length_c                   16.048
_cell_volume                     2846.520
_citation_journal_id_ASTM        ZAACAB
_cod_data_source_file            Fuhr_ZAACAB_2004_535.cif
_cod_data_source_block           C12H36P4Sn6
_cod_original_cell_volume        2846.52
_cod_database_code               1541687
Studies on clathrasils. III. Crystal structure of melanophlogite, a natural clathrate compound of silica
Gies, H.; Zeitschrift fuer Kristallographie (149,1979-) 164 (1983) 247–257; doi:

data_8104357
_publ_section_title
;
 Studies on clathrasils. III. Crystal structure of melanophlogite, a
 natural clathrate compound of silica
;
_journal_name_full
'Zeitschrift fuer Kristallographie (149,1979-)'
_journal_page_first              247
_journal_page_last               257
_journal_volume                  164
_journal_year                    1983
_chemical_formula_sum            'N4.68 O92 Si46'
_chemical_name_systematic        '(Si O2)46 (C O2)1.32 (N2)4.68 (C H4)2'
_space_group_IT_number           223
_symmetry_space_group_name_Hall  '-P 4n 2 3'
_symmetry_space_group_name_H-M   'P m -3 n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   13.436
_cell_length_b                   13.436
_cell_length_c                   13.436
_cell_volume                     2425.549
_citation_journal_id_ASTM        ZEKRDZ
_cod_data_source_file            Gies_ZEKRDZ_1983_1894.cif
_cod_data_source_block           N4.68O92Si46
_cod_database_code               8104357
A new class of flexible energetic salts. Part 7: The structures of the guanidinium and hydroxyguanidinium salts of dinitramide
Gilardi, R. D.; Butcher, R. J.; Journal of Chemical Crystallography 32 (2002) 477–484; doi:10.1023/A:1021196826824

data_1541688
_publ_section_title
;
 A new class of flexible energetic salts. Part 7: The structures of the
 guanidinium and hydroxyguanidinium salts of dinitramide
;
_journal_issue                   11
_journal_name_full               'Journal of Chemical Crystallography'
_journal_page_first              477
_journal_page_last               484
_journal_paper_doi               10.1023/A:1021196826824
_journal_volume                  32
_journal_year                    2002
_chemical_formula_sum            'C H6 N6 O4'
_chemical_name_systematic        '(C (N H2)3) (N3 O4)'
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                84.73
_cell_angle_beta                 69.25
_cell_angle_gamma                67.55
_cell_formula_units_Z            4
_cell_length_a                   8.325
_cell_length_b                   9.301
_cell_length_c                   9.868
_cell_volume                     659.538
_citation_journal_id_ASTM        JCCYEV
_cod_data_source_file            Gilardi_JCCYEV_2002_488.cif
_cod_data_source_block           C1H6N6O4
_cod_original_cell_volume        659.5385
_cod_original_formula_sum        'C1 H6 N6 O4'
_cod_database_code               1541688