LMucko/crystallography-open-database huggingface dataset:
A novel dimer-heteropolytungstate with a vanadium atom as the centre. Synthesis and structural characterization of (H3 O)4 (V W12O40 Na (H2 O)4)2
Liu, Z.-R.; Xing, Y.; Wang, E.-B.; Xu, L.; Hu, C.-W.; Peng, J.; Lin, Y.-H.; Jia, H.-Q.; Zeitschrift fuer Anorganische und Allgemeine Chemie 626 (2000) 1909–1914; doi:

data_1525823
_publ_section_title
;
 A novel dimer-heteropolytungstate with a vanadium atom as the centre.
 Synthesis and structural characterization of (H3 O)4 (V W12O40 Na (H2
 O)4)2
;
_journal_name_full
'Zeitschrift fuer Anorganische und Allgemeine Chemie'
_journal_page_first              1909
_journal_page_last               1914
_journal_volume                  626
_journal_year                    2000
_chemical_formula_sum            'H28 Na2 O92 V2 W24'
_chemical_name_systematic        '(H3 O)4 (V W12 O40 (Na (H2 O)4))2'
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                111.82
_cell_angle_beta                 93.17
_cell_angle_gamma                117.47
_cell_formula_units_Z            1
_cell_length_a                   14.645
_cell_length_b                   14.686
_cell_length_c                   14.111
_cell_volume                     2403.250
_citation_journal_id_ASTM        ZAACAB
_cod_data_source_file            Liu_ZAACAB_2000_114.cif
_cod_data_source_block           H28Na2O92V2W24
_cod_original_cell_volume        2403.25
_cod_database_code               1525823
Na3 Cr2 P3 S12 and KK3 Cr2 P3 S12 : two new one-dimensional thiophosphate compounds with a novel structure
Coste, S.; Jobic, S.; Kopnin, E.; Evain, M.; Brec, R.; Payen, C.; Journal of Solid State Chemistry 162 (2001) 195–203; doi:

data_1525824
_publ_section_title
;
 Na3 Cr2 P3 S12 and KK3 Cr2 P3 S12 : two new one-dimensional thiophosphate
 compounds with a novel structure
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              195
_journal_page_last               203
_journal_volume                  162
_journal_year                    2001
_chemical_formula_sum            'Cr2 Na3 P3 S12'
_chemical_name_systematic        'Na3 (Cr2 P3 S12)'
_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                 149.731
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.4076
_cell_length_b                   11.1723
_cell_length_c                   19.2502
_cell_volume                     1887.119
_citation_journal_id_ASTM        JSSCBI
_cod_data_source_file            Coste_JSSCBI_2001_1719.cif
_cod_data_source_block           Cr2Na3P3S12
_cod_database_code               1525824
Structure refinement of samarium monothio oxide
Llanos, J.; Mujica, C.; Henriquez, A.; Gomez-Romero, P.; Molins, E.; Journal of Alloys Compd. 316 (2001) 90–92; doi:

data_1525825
_publ_section_title
;
 Structure refinement of samarium monothio oxide
;
_journal_name_full               'Journal of Alloys Compd.'
_journal_page_first              90
_journal_page_last               92
_journal_volume                  316
_journal_year                    2001
_chemical_formula_sum            'O2 S Sm2'
_chemical_name_systematic        'Sm2 O2 S'
_space_group_IT_number           164
_symmetry_space_group_name_Hall  '-P 3 2"'
_symmetry_space_group_name_H-M   'P -3 m 1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   3.887
_cell_length_b                   3.887
_cell_length_c                   6.709
_cell_volume                     87.784
_citation_journal_id_ASTM        JALCEU
_cod_data_source_file            Llanos_JALCEU_2001_1204.cif
_cod_data_source_block           O2S1Sm2
_cod_original_cell_volume        87.78444
_cod_original_formula_sum        'O2 S1 Sm2'
_cod_database_code               1525825
Na3 Cr2 P3 S12 and KK3 Cr2 P3 S12 : two new one-dimensional thiophosphate compounds with a novel structure
Coste, S.; Kopnin, E.; Evain, M.; Jobic, S.; Payen, C.; Brec, R.; Journal of Solid State Chemistry 162 (2001) 195–203; doi:

data_1525826
_publ_section_title
;
 Na3 Cr2 P3 S12 and KK3 Cr2 P3 S12 : two new one-dimensional thiophosphate
 compounds with a novel structure
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              195
_journal_page_last               203
_journal_volume                  162
_journal_year                    2001
_chemical_formula_sum            'Cr2 K3 P3 S12'
_chemical_name_systematic        'K3 (Cr2 P3 S12)'
_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                 150.008
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.969
_cell_length_b                   12.0607
_cell_length_c                   19.3109
_cell_volume                     2092.011
_citation_journal_id_ASTM        JSSCBI
_cod_data_source_file            Coste_JSSCBI_2001_1720.cif
_cod_data_source_block           Cr2K3P3S12
_cod_database_code               1525826
Alpha zinc vanadium(IV) divanadate(V), alpha-Zn V3 O8
Lloyd, D.J.; Galy, J.; Crystal Structure Communications 2 (1973) 209–211; doi:

data_1525827
_publ_section_title
;
 Alpha zinc vanadium(IV) divanadate(V), alpha-Zn V3 O8
;
_journal_name_full               'Crystal Structure Communications'
_journal_page_first              209
_journal_page_last               211
_journal_volume                  2
_journal_year                    1973
_chemical_formula_sum            'O8 V3 Zn'
_chemical_name_systematic        'Zn V3 O8'
_space_group_IT_number           45
_symmetry_space_group_name_Hall  'I 2 -2c'
_symmetry_space_group_name_H-M   'I b a 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.298
_cell_length_b                   9.908
_cell_length_c                   8.43
_cell_volume                     1194.232
_citation_journal_id_ASTM        CSCMCS
_cod_data_source_file            Lloyd_CSCMCS_1973_880.cif
_cod_data_source_block           O8V3Zn1
_cod_original_cell_volume        1194.233
_cod_original_formula_sum        'O8 V3 Zn1'
_cod_database_code               1525827
Nouvelles Elpasolites fluorees de formule A2 B Bi F6 (A = Cs, Rb, B = Tl, Rb, K, Na)
Cousson, A.; Vedrine, A.; Cousseins, J.C.; Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences, Serie C, Sciences Chimiques (1966-) 274 (1972) 864–866; doi:

data_1525828
_publ_section_title
;
 Nouvelles Elpasolites fluorees de formule A2 B Bi F6 (A = Cs, Rb, B = Tl,
 Rb, K, Na)
;
_journal_name_full
;
Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences, Serie C, 
Sciences Chimiques (1966-)
;
_journal_page_first              864
_journal_page_last               866
_journal_volume                  274
_journal_year                    1972
_chemical_formula_sum            'Bi Cs2 F6 Na'
_chemical_name_systematic        'Cs2 Na Bi F6'
_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                   9.19
_cell_length_b                   9.19
_cell_length_c                   9.19
_cell_volume                     776.152
_citation_journal_id_ASTM        CHDCAQ
_cod_data_source_file            Cousson_CHDCAQ_1972_1666.cif
_cod_data_source_block           Bi1Cs2F6Na1
_cod_original_cell_volume        776.1514
_cod_original_formula_sum        'Bi1 Cs2 F6 Na1'
_cod_database_code               1525828
Structural and magnetic properties of the colossal magnetoresistance perovskite La0.85 Ca0.15 Mn o3
Lobanov, M.V.; D'yachenko, O.G.; Balagurov, A.M.; Pomjakushin, V.Yu.; Fischer, P.; Lebedev, O.I.; Abakumov, A.M.; Gutmann, M.; Antipov, E.V.; van Tendeloo, G.; Physical Review, Serie 3. B - Condensed Matter (18,1978-) 61 (2000) 8941–8949; doi:

data_1525829
_publ_section_title
;
 Structural and magnetic properties of the colossal magnetoresistance
 perovskite La0.85 Ca0.15 Mn o3
;
_journal_name_full
'Physical Review, Serie 3. B - Condensed Matter (18,1978-)'
_journal_page_first              8941
_journal_page_last               8949
_journal_volume                  61
_journal_year                    2000
_chemical_formula_sum            'Ca0.15 La0.85 Mn O3'
_chemical_name_systematic        '(La0.85 Ca0.15) (Mn O3)'
_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                 90.091
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.74476
_cell_length_b                   5.50398
_cell_length_c                   5.47351
_cell_volume                     233.319
_citation_journal_id_ASTM        PRBMDO
_cod_data_source_file            Lobanov_PRBMDO_2000_476.cif
_cod_data_source_block           Ca0.15La0.85Mn1O3
_cod_original_formula_sum        'Ca0.15 La0.85 Mn1 O3'
_cod_database_code               1525829
Nouvelles Elpasolites fluorees de formule A2 B Bi F6 (A = Cs, Rb, B = Tl, Rb, K, Na)
Cousson, A.; Vedrine, A.; Cousseins, J.C.; Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences, Serie C, Sciences Chimiques (1966-) 274 (1972) 864–866; doi:

data_1525830
_publ_section_title
;
 Nouvelles Elpasolites fluorees de formule A2 B Bi F6 (A = Cs, Rb, B = Tl,
 Rb, K, Na)
;
_journal_name_full
;
Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences, Serie C, 
Sciences Chimiques (1966-)
;
_journal_page_first              864
_journal_page_last               866
_journal_volume                  274
_journal_year                    1972
_chemical_formula_sum            'Bi Cs2 F6 K'
_chemical_name_systematic        'Cs2 K Bi F6'
_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                   9.558
_cell_length_b                   9.558
_cell_length_c                   9.558
_cell_volume                     873.175
_citation_journal_id_ASTM        CHDCAQ
_cod_data_source_file            Cousson_CHDCAQ_1972_1674.cif
_cod_data_source_block           Bi1Cs2F6K1
_cod_original_cell_volume        873.1744
_cod_original_formula_sum        'Bi1 Cs2 F6 K1'
_cod_database_code               1525830
Ab initio studies of high-pressure transformations in Ge O2
Lodziana, Z.; Parlinski, K.; Hafner, J.; Physical Review, Serie 3. B - Condensed Matter (18,1978-) 63 (2001) 1341061–1341067; doi:

data_1525831
_publ_section_title
;
 Ab initio studies of high-pressure transformations in Ge O2
;
_journal_name_full
'Physical Review, Serie 3. B - Condensed Matter (18,1978-)'
_journal_page_first              1341061
_journal_page_last               1341067
_journal_volume                  63
_journal_year                    2001
_chemical_formula_sum            'Ge O2'
_space_group_IT_number           136
_symmetry_space_group_name_Hall  '-P 4n 2n'
_symmetry_space_group_name_H-M   'P 42/m n m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.3838
_cell_length_b                   4.3838
_cell_length_c                   2.8637
_cell_volume                     55.034
_citation_journal_id_ASTM        PRBMDO
_cod_data_source_file            Lodziana_PRBMDO_2001_1881.cif
_cod_data_source_block           Ge1O2
_cod_original_cell_volume        55.03373
_cod_original_formula_sum        'Ge1 O2'
_cod_database_code               1525831
Nouvelles Elpasolites fluorees de formule A2 B Bi F6 (A = Cs, Rb, B = Tl, Rb, K, Na)
Cousson, A.; Vedrine, A.; Cousseins, J.C.; Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences, Serie C, Sciences Chimiques (1966-) 274 (1972) 864–866; doi:

data_1525832
_publ_section_title
;
 Nouvelles Elpasolites fluorees de formule A2 B Bi F6 (A = Cs, Rb, B = Tl,
 Rb, K, Na)
;
_journal_name_full
;
Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences, Serie C, 
Sciences Chimiques (1966-)
;
_journal_page_first              864
_journal_page_last               866
_journal_volume                  274
_journal_year                    1972
_chemical_formula_sum            'Bi Cs2 F6 Rb'
_chemical_name_systematic        'Cs2 Rb Bi F6'
_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                   9.72
_cell_length_b                   9.72
_cell_length_c                   9.72
_cell_volume                     918.330
_citation_journal_id_ASTM        CHDCAQ
_cod_data_source_file            Cousson_CHDCAQ_1972_1682.cif
_cod_data_source_block           Bi1Cs2F6Rb1
_cod_original_cell_volume        918.3301
_cod_original_formula_sum        'Bi1 Cs2 F6 Rb1'
_cod_database_code               1525832
Ab initio studies of high-pressure transformations in Ge O2
Lodziana, Z.; Parlinski, K.; Hafner, J.; Physical Review, Serie 3. B - Condensed Matter (18,1978-) 63 (2001) 1341061–1341067; doi:

data_1525833
_publ_section_title
;
 Ab initio studies of high-pressure transformations in Ge O2
;
_journal_name_full
'Physical Review, Serie 3. B - Condensed Matter (18,1978-)'
_journal_page_first              1341061
_journal_page_last               1341067
_journal_volume                  63
_journal_year                    2001
_chemical_formula_sum            'Ge O2'
_space_group_IT_number           60
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.5792
_cell_length_b                   4.0956
_cell_length_c                   5.088
_cell_volume                     95.423
_citation_journal_id_ASTM        PRBMDO
_cod_data_source_file            Lodziana_PRBMDO_2001_1883.cif
_cod_data_source_block           Ge1O2
_cod_original_cell_volume        95.42326
_cod_original_formula_sum        'Ge1 O2'
_cod_database_code               1525833
Nouvelles Elpasolites fluorees de formule A2 B Bi F6 (A = Cs, Rb, B = Tl, Rb, K, Na)
Cousson, A.; Vedrine, A.; Cousseins, J.C.; Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences, Serie C, Sciences Chimiques (1966-) 274 (1972) 864–866; doi:

data_1525834
_publ_section_title
;
 Nouvelles Elpasolites fluorees de formule A2 B Bi F6 (A = Cs, Rb, B = Tl,
 Rb, K, Na)
;
_journal_name_full
;
Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences, Serie C, 
Sciences Chimiques (1966-)
;
_journal_page_first              864
_journal_page_last               866
_journal_volume                  274
_journal_year                    1972
_chemical_formula_sum            'Bi Cs2 F6 Tl'
_chemical_name_systematic        'Cs2 Tl Bi F6'
_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                   9.727
_cell_length_b                   9.727
_cell_length_c                   9.727
_cell_volume                     920.316
_citation_journal_id_ASTM        CHDCAQ
_cod_data_source_file            Cousson_CHDCAQ_1972_1693.cif
_cod_data_source_block           Bi1Cs2F6Tl1
_cod_original_cell_volume        920.3156
_cod_original_formula_sum        'Bi1 Cs2 F6 Tl1'
_cod_database_code               1525834
Ab initio studies of high-pressure transformations in Ge O2
Lodziana, Z.; Parlinski, K.; Hafner, J.; Physical Review, Serie 3. B - Condensed Matter (18,1978-) 63 (2001) 1341061–1341067; doi:

data_1525835
_publ_section_title
;
 Ab initio studies of high-pressure transformations in Ge O2
;
_journal_name_full
'Physical Review, Serie 3. B - Condensed Matter (18,1978-)'
_journal_page_first              1341061
_journal_page_last               1341067
_journal_volume                  63
_journal_year                    2001
_chemical_formula_sum            'Ge O2'
_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                   4.4046
_cell_length_b                   4.4046
_cell_length_c                   4.4046
_cell_volume                     85.451
_citation_journal_id_ASTM        PRBMDO
_cod_data_source_file            Lodziana_PRBMDO_2001_1884.cif
_cod_data_source_block           Ge1O2
_cod_original_cell_volume        85.45145
_cod_original_formula_sum        'Ge1 O2'
_cod_database_code               1525835
Nouvelles Elpasolites fluorees de formule A2 B Bi F6 (A = Cs, Rb, B = Tl, Rb, K, Na)
Cousson, A.; Vedrine, A.; Cousseins, J.C.; Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences, Serie C, Sciences Chimiques (1966-) 274 (1972) 864–866; doi:

data_1525836
_publ_section_title
;
 Nouvelles Elpasolites fluorees de formule A2 B Bi F6 (A = Cs, Rb, B = Tl,
 Rb, K, Na)
;
_journal_name_full
;
Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences, Serie C, 
Sciences Chimiques (1966-)
;
_journal_page_first              864
_journal_page_last               866
_journal_volume                  274
_journal_year                    1972
_chemical_formula_sum            'Bi F6 Na Rb2'
_chemical_name_systematic        'Rb2 Na Bi F6'
_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                   9.003
_cell_length_b                   9.003
_cell_length_c                   9.003
_cell_volume                     729.729
_citation_journal_id_ASTM        CHDCAQ
_cod_data_source_file            Cousson_CHDCAQ_1972_1702.cif
_cod_data_source_block           Bi1F6Na1Rb2
_cod_original_cell_volume        729.7293
_cod_original_formula_sum        'Bi1 F6 Na1 Rb2'
_cod_database_code               1525836
Chemistry - structure - simulation or chemistry - simulation - structure sequences? the case of MIL-34, a new porous aluminophosphate
Loiseau, T.; Ferey, G.; Mellot-Draznieks, C.; Sassoye, C.; Girard, S.; Huguenard, C.; Taulelle, F.; Guillou, N.; Journal of the American Chemical Society 123 (2001) 9642–9651; doi:

data_4123960
_publ_section_title
;
 Chemistry - structure - simulation or chemistry - simulation - structure
 sequences? the case of MIL-34, a new porous aluminophosphate
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9642
_journal_page_last               9651
_journal_volume                  123
_journal_year                    2001
_chemical_formula_sum            'C4 H11 Al4 N O17 P4'
_chemical_name_systematic        '(Al4 (P O4)4 (O H)) (C4 H10 N)'
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                111.11
_cell_angle_beta                 101.42
_cell_angle_gamma                102.08
_cell_formula_units_Z            2
_cell_length_a                   8.701
_cell_length_b                   9.21
_cell_length_c                   12.385
_cell_volume                     863.770
_citation_journal_id_ASTM        JACSAT
_cod_data_source_file            Loiseau_JACSAT_2001_1126.cif
_cod_data_source_block           C4H11Al4N1O17P4
_cod_original_cell_volume        863.7697
_cod_original_formula_sum        'C4 H11 Al4 N1 O17 P4'
_cod_database_code               4123960
Nouvelles Elpasolites fluorees de formule A2 B Bi F6 (A = Cs, Rb, B = Tl, Rb, K, Na)
Cousson, A.; Vedrine, A.; Cousseins, J.C.; Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences, Serie C, Sciences Chimiques (1966-) 274 (1972) 864–866; doi:

data_1525837
_publ_section_title
;
 Nouvelles Elpasolites fluorees de formule A2 B Bi F6 (A = Cs, Rb, B = Tl,
 Rb, K, Na)
;
_journal_name_full
;
Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences, Serie C, 
Sciences Chimiques (1966-)
;
_journal_page_first              864
_journal_page_last               866
_journal_volume                  274
_journal_year                    1972
_chemical_formula_sum            'Bi F6 K Rb2'
_chemical_name_systematic        'Rb2 K (Bi F6)'
_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                   9.369
_cell_length_b                   9.369
_cell_length_c                   9.369
_cell_volume                     822.394
_citation_journal_id_ASTM        CHDCAQ
_cod_data_source_file            Cousson_CHDCAQ_1972_1713.cif
_cod_data_source_block           Bi1F6K1Rb2
_cod_original_cell_volume        822.3937
_cod_original_formula_sum        'Bi1 F6 K1 Rb2'
_cod_database_code               1525837
Chemistry - structure - simulation or chemistry - simulation - structure sequences? the case of MIL-34, a new porous aluminophosphate
Loiseau, T.; Mellot-Draznieks, C.; Taulelle, F.; Girard, S.; Sassoye, C.; Ferey, G.; Huguenard, C.; Guillou, N.; Journal of the American Chemical Society 123 (2001) 9642–9651; doi:

data_4123961
_publ_section_title
;
 Chemistry - structure - simulation or chemistry - simulation - structure
 sequences? the case of MIL-34, a new porous aluminophosphate
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9642
_journal_page_last               9651
_journal_volume                  123
_journal_year                    2001
_chemical_formula_sum            'Al O4 P'
_chemical_name_systematic        'Al (P O4)'
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                110.43
_cell_angle_beta                 98.5
_cell_angle_gamma                104.92
_cell_formula_units_Z            8
_cell_length_a                   8.784
_cell_length_b                   8.784
_cell_length_c                   12.85
_cell_volume                     866.319
_citation_journal_id_ASTM        JACSAT
_cod_data_source_file            Loiseau_JACSAT_2001_1127.cif
_cod_data_source_block           Al1O4P1
_cod_original_cell_volume        866.3187
_cod_original_formula_sum        'Al1 O4 P1'
_cod_database_code               4123961