LMucko/crystallography-open-database huggingface dataset:
Unconventional magnetic transitions in the mineral clinoatacamite
Zheng, X. G.; Kawae, T.; Kashitani, Y.; Li, C. S.; Tateiwa, N.; Takeda, K.; Yamada, H.; Xu, C. N.; Ren, Y.; Physical Review B 71 (2005) 052409–052404; doi:10.1103/PhysRevB.71.052409

data_9015575
_publ_section_title
;
 Unconventional magnetic transitions in the mineral clinoatacamite
;
_journal_name_full               'Physical Review B'
_journal_page_first              052409
_journal_page_last               052404
_journal_paper_doi               10.1103/PhysRevB.71.052409
_journal_volume                  71
_journal_year                    2005
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Cl Cu2 H3 O3'
_chemical_name_mineral           Clinoatacamite
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 99.6515
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.1637
_cell_length_b                   6.8166
_cell_length_c                   9.1140
_cell_volume                     377.509
_database_code_amcsd             0017752
_exptl_crystal_density_diffrn    3.758
_cod_original_formula_sum        'Cu2 (O3 Cl) H3'
_cod_database_code               9015575
A new refinement of the crystal structure of the inverse Weberite Fe2F5(H2O)2 _cod_database_code 1000402
Laligant, Y.; Pannetier, J.; Labbe, P.; Ferey, G.; Journal of Solid State Chemistry 62 (1986) 274–277; doi:10.1016/0022-4596(86)90240-9

data_9015576
_publ_section_title
;
 A new refinement of the crystal structure of the inverse Weberite  Fe2F5(H2O)2
 _cod_database_code 1000402
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              274
_journal_page_last               277
_journal_paper_doi               10.1016/0022-4596(86)90240-9
_journal_volume                  62
_journal_year                    1986
_chemical_formula_sum            'F5 Fe2 O2'
_space_group_IT_number           74
_symmetry_space_group_name_Hall  '-I 2b 2'
_symmetry_space_group_name_H-M   'I m m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   7.477
_cell_length_b                   10.862
_cell_length_c                   6.652
_cell_formula_units_Z            4
_cell_volume                     540.243
_database_code_amcsd             0013578
_exptl_crystal_density_diffrn    2.935
_cod_duplicate_entry             1000402
_cod_original_formula_sum        'Fe2 F5 O2'
_cod_database_code               9015576
_amcsd_formula_title             Fe2F5(H2O)2
Kinetics of cation ordering in synthetic Mg(Al,Fe3+)2O4 spinels Note Sample F54, disordered at 1000 C for 24 h, then ordered at 550 C Annealing time = 60 min
Princivalle, F.; Martignago, F.; Nestola, F.; Dal Negro, A.; European Journal of Mineralogy 24 (2012) 633–643; doi:10.1127/0935-1221/2012/0024-2223

data_9015577
_publ_section_title
;
 Kinetics of cation ordering in synthetic Mg(Al,Fe3+)2O4 spinels
 Note Sample F54, disordered at 1000 C for 24 h, then ordered at 550 C
 Annealing time = 60 min
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              633
_journal_page_last               643
_journal_paper_doi               10.1127/0935-1221/2012/0024-2223
_journal_volume                  24
_journal_year                    2012
_chemical_formula_sum            'Al1.461 Fe0.538 Mg1.001 O4'
_chemical_name_mineral           Spinel
_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_length_a                   8.1699
_cell_length_b                   8.1699
_cell_length_c                   8.1699
_cell_formula_units_Z            8
_cell_volume                     545.318
_database_code_amcsd             0019311
_exptl_crystal_density_diffrn    3.844
_cod_original_cell_volume        545.319
_cod_original_sg_symbol_H-M      'F d 3 m'
_cod_original_formula_sum        '(Al1.461 Mg1.001 Fe.538) O4'
_cod_database_code               9015577
Kapundaite, (Na,Ca)2Fe3+4(PO4)4(OH)3*5H2O, a new phosphate species from Toms quarry, South Australia: Description and structural relationship to melonjosephite
Mills, S. J.; Birch, W. D.; Kampf, A. R.; Christy, A. G.; Pluth, J. J.; Pring, A.; Raudsepp, M.; Chen, Y. S.; American Mineralogist 95 (2010) 754–760; doi:10.2138/am.2010.3466

data_9015578
_publ_section_title
;
 Kapundaite, (Na,Ca)2Fe3+4(PO4)4(OH)3*5H2O, a new phosphate species from
 Toms quarry, South Australia: Description and structural
 relationship to melonjosephite
;
_journal_name_full               'American Mineralogist'
_journal_page_first              754
_journal_page_last               760
_journal_paper_doi               10.2138/am.2010.3466
_journal_volume                  95
_journal_year                    2010
_chemical_compound_source        'Toms quarry, South Australia'
_chemical_formula_sum            'Ca0.33 Fe2 H7 Na0.67 O12 P2'
_chemical_name_mineral           Kapundaite
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                105.53
_cell_angle_beta                 99.24
_cell_angle_gamma                90.09
_cell_formula_units_Z            2
_cell_length_a                   6.317
_cell_length_b                   7.698
_cell_length_c                   9.768
_cell_volume                     451.224
_database_code_amcsd             0018799
_exptl_crystal_density_diffrn    2.954
_cod_original_formula_sum        '(Na.67 Ca.33) Fe2 P2 O12 H7'
_cod_database_code               9015578
Mathematical Modeling of the structures and bulk moduli of TX2 quartz and cristobalite structure types, T = C, Si, Ge and X = O, S
Gibbs, G. V.; Boisen, M. B.; Downs, R. T.; Lasaga, A. C.; Materials Research Society Symposia Proceedings 121 (1988) 155–165; doi:10.1557/PROC-121-155

data_9015579
_publ_section_title
;
 Mathematical Modeling of the structures and bulk moduli of TX2 quartz
 and cristobalite structure types, T = C, Si, Ge and X = O, S
;
_journal_name_full
'Materials Research Society Symposia Proceedings'
_journal_page_first              155
_journal_page_last               165
_journal_paper_doi               10.1557/PROC-121-155
_journal_volume                  121
_journal_year                    1988
_chemical_compound_source        'theoretical, cristobalite structure'
_chemical_formula_sum            'Ge O2'
_space_group_IT_number           92
_symmetry_space_group_name_Hall  'P 4abw 2nw'
_symmetry_space_group_name_H-M   'P 41 21 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   4.973
_cell_length_b                   4.973
_cell_length_c                   6.627
_cell_formula_units_Z            4
_cell_volume                     163.891
_database_code_amcsd             0018755
_exptl_crystal_density_diffrn    4.240
_cod_struct_determination_method theoretical
_cod_database_code               9015579
_amcsd_formula_title             GeO2
The crystal chemistry of lizardite-1T from northern Apennines ophiolites near Modena, Italy Note: Pompeano 3, polytype 1T
Laurora, A.; Brigatti, M. F.; Malferrari, D.; Galli, E.; Rossi, A.; The Canadian Mineralogist 49 (2011) 1045–1054; doi:10.3749/canmin.49.4.1045

data_9015580
_publ_section_title
;
 The crystal chemistry of lizardite-1T from northern
 Apennines ophiolites near Modena, Italy
 Note: Pompeano 3, polytype 1T
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              1045
_journal_page_last               1054
_journal_paper_doi               10.3749/canmin.49.4.1045
_journal_volume                  49
_journal_year                    2011
_chemical_compound_source        'Pompeano, Modena Apennines, Italy'
_chemical_formula_sum            'Al0.209 Fe0.105 H4 Mg2.787 O9 Si1.896'
_chemical_name_mineral           Lizardite
_space_group_IT_number           157
_symmetry_space_group_name_Hall  'P 3 -2'
_symmetry_space_group_name_H-M   'P 3 1 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   5.3234
_cell_length_b                   5.3234
_cell_length_c                   7.2721
_cell_formula_units_Z            1
_cell_volume                     178.471
_database_code_amcsd             0018972
_exptl_crystal_density_diffrn    2.610
_cod_original_formula_sum        'Si1.896 Al.209 Fe.105 Mg2.787 O9 H4'
_cod_database_code               9015580
Structural refinement of neutron powder diffraction data of two-stage martensitic phase transformations in Ti50.75Ni47.75Fe1.50 shape memory alloy
Sitepu, H.; Powder Diffraction 22 (2007) 209–218; doi:10.1154/1.2754715

data_9015581
_publ_section_title
;
 Structural refinement of neutron powder diffraction data of two-stage
 martensitic phase transformations in Ti50.75Ni47.75Fe1.50 shape memory alloy
;
_journal_name_full               'Powder Diffraction'
_journal_page_first              209
_journal_page_last               218
_journal_paper_doi               10.1154/1.2754715
_journal_volume                  22
_journal_year                    2007
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Ni0.106 Ti0.942'
_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_length_a                   3.0191
_cell_length_b                   3.0191
_cell_length_c                   3.0191
_cell_formula_units_Z            1
_cell_volume                     27.519
_database_code_amcsd             0018294
_exptl_crystal_density_diffrn    3.096
_cod_original_sg_symbol_H-M      'P m 3 m'
_cod_original_formula_sum        'Ti.942 Ni.106'
_cod_database_code               9015581
_amcsd_formula_title             Ti50.75Ni47.75Fe1.50
Mineralogy and crystal structure of bouazzerite from Bou Azzer, Anti-Atlas, Morocco: Bi-As-Fe nanoclusters containing Fe3+ in trigonal prismatic coordination
Brugger, J.; Meisser, N.; Krivovichev, S.; Armbruster, T.; Favreau, G.; American Mineralogist 92 (2007) 1630–1639; doi:10.2138/am.2007.2508

data_9015582
_publ_section_title
;
 Mineralogy and crystal structure of bouazzerite from Bou Azzer, Anti-Atlas, Morocco:
 Bi-As-Fe nanoclusters containing Fe3+ in trigonal prismatic coordination
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1630
_journal_page_last               1639
_journal_paper_doi               10.2138/am.2007.2508
_journal_volume                  92
_journal_year                    2007
_chemical_compound_source        'Bou Azzer, Anti-Atlas, Morocco'
_chemical_formula_sum            'As18 Bi6 Co0.24 Fe14 H176 Mg10.76 O174'
_chemical_name_mineral           Bouazzerite
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 91.134
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.6322
_cell_length_b                   30.469
_cell_length_c                   18.4671
_cell_volume                     7668.983
_database_code_amcsd             0018980
_exptl_crystal_density_diffrn    2.867
_cod_original_formula_sum        'Bi6 Mg10.76 Co.24 Fe14 As18 O174 H176'
_cod_database_code               9015582
On the structure of solid chlorine _cod_database_code 1010068
Keesom, W.; Taconis, K.; Proceedings of the Koninklijke Nederlandse Academie van Wetenschappen 39 (1936) 314–314; doi:

data_9015583
_publ_section_title
;
 On the structure of solid chlorine
 _cod_database_code 1010068
;
_journal_name_full
'Proceedings of the Koninklijke Nederlandse Academie van Wetenschappen'
_journal_page_first              314
_journal_page_last               314
_journal_volume                  39
_journal_year                    1936
_chemical_formula_sum            'Cl2'
_space_group_IT_number           138
_symmetry_space_group_name_Hall  'P 4n 2ab -1n'
_symmetry_space_group_name_H-M   'P 42/n c m :1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   8.56
_cell_length_b                   8.56
_cell_length_c                   6.12
_cell_formula_units_Z            8
_cell_volume                     448.434
_database_code_amcsd             0017003
_exptl_crystal_density_diffrn    2.100
_cod_duplicate_entry             1010068
_cod_depositor_comments
;

2024-05-23
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            Cl
_cod_original_sg_symbol_H-M      'P 42/n c m'
_cod_database_code               9015583
_amcsd_formula_title             Cl2
The crystal structure of orthorhombic calzirtite from Val Malenco (Italy) Note: crystal n.2
Callegari, A.; Mazzi, F.; Ungaretti, P.; Neues Jahrbuch fur Mineralogie, Monatshefte 1997 (1997) 467–480; doi:

data_9015584
_publ_section_title
;
 The crystal structure of orthorhombic calzirtite from Val Malenco (Italy)
 Note: crystal n.2
;
_journal_name_full               'Neues Jahrbuch fur Mineralogie, Monatshefte'
_journal_page_first              467
_journal_page_last               480
_journal_volume                  1997
_journal_year                    1997
_chemical_compound_source
'Rocca Castellaccio, Val Malenco, Sondrio, Italy'
_chemical_formula_sum            'Ca O8 Ti Zr2.5'
_chemical_name_mineral           Calzirtite
_space_group_IT_number           142
_symmetry_space_group_name_Hall  '-I 4bd 2c'
_symmetry_space_group_name_H-M   'I 41/a c d :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   15.207
_cell_length_b                   15.207
_cell_length_c                   10.114
_cell_formula_units_Z            16
_cell_volume                     2338.891
_database_code_amcsd             0019377
_exptl_crystal_density_diffrn    5.044
_cod_original_sg_symbol_H-M      'I 41/a c d'
_cod_original_formula_sum        'Zr2.5 Ti Ca O8'
_cod_database_code               9015584
Crystal chemistry of synthetic lawsonite solid-solution series CaAl2 [(OH)2/(Si2O7)](H2O)-SrAl2[(OH)2/(Si2O7)](H2O) and the Cmcm-P2_1/m phase transition Note: Run #AU79
Liebscher, A.; Dorsam, G.; Franz, G.; Wunder, B.; Gottschalk, M.; American Mineralogist 95 (2010) 724–735; doi:10.2138/am.2010.3220

data_9015585
_publ_section_title
;
 Crystal chemistry of synthetic lawsonite solid-solution series CaAl2
 [(OH)2/(Si2O7)](H2O)-SrAl2[(OH)2/(Si2O7)](H2O) and the Cmcm-P2_1/m phase transition
 Note: Run #AU79
;
_journal_name_full               'American Mineralogist'
_journal_page_first              724
_journal_page_last               735
_journal_paper_doi               10.2138/am.2010.3220
_journal_volume                  95
_journal_year                    2010
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Al2 Ca0.979 H4 O10 Si2 Sr0.021'
_chemical_name_mineral           Lawsonite
_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                   5.8419
_cell_length_b                   8.7940
_cell_length_c                   13.1393
_cell_volume                     675.014
_database_code_amcsd             0018949
_exptl_crystal_density_diffrn    3.102
_cod_original_formula_sum        '(Ca.979 Sr.021) Al2 Si2 O10 H4'
_cod_database_code               9015585
A Study on the Structure of Cementite
Shimura, Shigetaka; Proceedings of the Imperial Academy (Tokyo) 6 (1930) 269–271; doi:10.2183/pjab1912.6.269

data_9015586
_publ_section_title
;
 A Study on the Structure of Cementite
;
_journal_coden_ASTM              PIATA8
_journal_issue                   7
_journal_name_full               'Proceedings of the Imperial Academy (Tokyo)'
_journal_page_first              269
_journal_page_last               271
_journal_paper_doi               10.2183/pjab1912.6.269
_journal_volume                  6
_journal_year                    1930
_chemical_compound_source        synthetic
_chemical_formula_structural     'Fe3 C'
_chemical_formula_sum            'C Fe3'
_chemical_name_mineral           Cohenite
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2ac 2n (z,x,y+1/4)'
_symmetry_space_group_name_H-M   'P n m a (c,a-1/4,b)'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.511
_cell_length_b                   5.047
_cell_length_c                   6.738
_cell_volume                     153.404
_database_code_amcsd             0017653
_exptl_crystal_density_diffrn    7.775
_cod_duplicate_entry             1010931
_cod_original_sg_symbol_Hall     '-P 2c 2ab'
_cod_original_sg_symbol_H-M      'P b n m'
_cod_original_formula_sum        'Fe2 C'
_cod_database_code               9015586
Oscillatory zoned liddicoatite from Anjanabonoina, central Madigascar. I. Crystal chemistry and structure by SREF and 11B and 27Al MAS NMR spectroscopy Sample: L4, disordered model
Lussier, A. J.; Abdu, Y.; Hawthorne, F. C.; Michaelis, V. K.; Aguiar, P. M.; Kroeker, S.; The Canadian Mineralogist 49 (2011) 63–88; doi:10.3749/canmin.49.1.63

data_9015587
_publ_section_title
;
 Oscillatory zoned liddicoatite from Anjanabonoina, central Madigascar.
 I. Crystal chemistry and structure by SREF and 11B and 27Al MAS NMR spectroscopy
 Sample: L4, disordered model
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              63
_journal_page_last               88
_journal_paper_doi               10.3749/canmin.49.1.63
_journal_volume                  49
_journal_year                    2011
_chemical_compound_source        'Anjanabonoina, central Madagascar'
_chemical_formula_sum
'Al7.173 B3 Ca0.517 F0.588 Fe0.09 H3.411 Li1.395 Mg0.102 Mn0.234 Na0.386 O30.411 Pb0.021 Si6 Ti0.003'
_chemical_name_mineral           Fluor-liddicoatite
_space_group_IT_number           160
_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_length_a                   15.8548
_cell_length_b                   15.8548
_cell_length_c                   7.1099
_cell_formula_units_Z            3
_cell_volume                     1547.803
_database_code_amcsd             0018411
_exptl_crystal_density_diffrn    3.089
_cod_original_sg_symbol_H-M      'R 3 m'
_cod_original_formula_sum
'Ca.517 Na.386 Pb.021 Ti.003 Al7.173 Fe.09 Mg.102 Mn.234 Li1.395 Si6 B3 F.588 O30.411 H3.411'
_cod_database_code               9015587
Structure of Cu2.5(OH)3SO4*2H2O: a novel corrosion product of copper
Strandberg, H.; Langer, V.; Johansson, L. G.; Acta Chemica Scandinavica 49 (1995) 5–10; doi:10.3891/acta.chem.scand.49-0005

data_9015588
_publ_section_title
;
 Structure of Cu2.5(OH)3SO4*2H2O: a novel corrosion product of copper
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              5
_journal_page_last               10
_journal_paper_doi               10.3891/acta.chem.scand.49-0005
_journal_volume                  49
_journal_year                    1995
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Cu5 H14 O18 S2'
_chemical_name_mineral           Kobyashevite
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                102.68
_cell_angle_beta                 92.43
_cell_angle_gamma                92.06
_cell_formula_units_Z            1
_cell_length_a                   6.064
_cell_length_b                   11.012
_cell_length_c                   5.490
_cell_volume                     356.956
_database_code_amcsd             0018667
_exptl_crystal_density_diffrn    3.182
_cod_depositor_comments
;
         Z inserted to be consistent with given formula
        Water oxygen atoms renamed so that they are treated as oxygens
                                          miguel
;
_cod_original_formula_sum        'Cu5 S2 O18 H14'
_cod_database_code               9015588
Blue spinel crystals in the MgAl2O4-CoAl2O4 series: Part II. Cation ordering over short-range and long-range scales Sample: CoAl34
Bosi, F.; Halenius, U.; D'Ippolito V; Andreozzi, G. B.; American Mineralogist 97 (2012) 1834–1840; doi:10.2138/am.2012.4139

data_9015589
_publ_section_title
;
 Blue spinel crystals in the MgAl2O4-CoAl2O4 series: Part II.
 Cation ordering over short-range and long-range scales
 Sample: CoAl34
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1834
_journal_page_last               1840
_journal_paper_doi               10.2138/am.2012.4139
_journal_volume                  97
_journal_year                    2012
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Al2 Co0.48 Mg0.52 O4'
_chemical_name_mineral           Spinel
_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_length_a                   8.0914
_cell_length_b                   8.0914
_cell_length_c                   8.0914
_cell_formula_units_Z            8
_cell_volume                     529.750
_database_code_amcsd             0019579
_exptl_crystal_density_diffrn    3.984
_cod_original_sg_symbol_H-M      'F d 3 m'
_cod_original_formula_sum        '(Co.48 Mg.52 Al2) O4'
_cod_database_code               9015589
Mathematical Modeling of the structures and bulk moduli of TX2 quartz and cristobalite structure types, T = C, Si, Ge and X = O, S
Gibbs, G. V.; Boisen, M. B.; Downs, R. T.; Lasaga, A. C.; Materials Research Society Symposia Proceedings 121 (1988) 155–165; doi:10.1557/PROC-121-155

data_9015590
_publ_section_title
;
 Mathematical Modeling of the structures and bulk moduli of TX2 quartz
 and cristobalite structure types, T = C, Si, Ge and X = O, S
;
_journal_name_full
'Materials Research Society Symposia Proceedings'
_journal_page_first              155
_journal_page_last               165
_journal_paper_doi               10.1557/PROC-121-155
_journal_volume                  121
_journal_year                    1988
_chemical_compound_source        'theoretical, cristobalite structure'
_chemical_formula_sum            'C O2'
_space_group_IT_number           92
_symmetry_space_group_name_Hall  'P 4abw 2nw'
_symmetry_space_group_name_H-M   'P 41 21 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   4.033
_cell_length_b                   4.033
_cell_length_c                   5.097
_cell_formula_units_Z            4
_cell_volume                     82.903
_database_code_amcsd             0018756
_exptl_crystal_density_diffrn    3.526
_cod_struct_determination_method theoretical
_cod_database_code               9015590
_amcsd_formula_title             CO2