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#$Date: 2016-02-08 16:40:46 +0200 (Mon, 08 Feb 2016) $
#$Revision: 176269 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/55/9015590.cif $
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#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_9015590
loop_
_publ_author_name
'Gibbs, G. V.'
'Boisen, M. B.'
'Downs, R. T.'
'Lasaga, A. C.'
_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_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
loop_
_space_group_symop_operation_xyz
x,y,z
y,x,-z
1/2-y,1/2+x,1/4+z
1/2-x,1/2+y,1/4-z
-x,-y,1/2+z
-y,-x,1/2-z
1/2+y,1/2-x,3/4+z
1/2+x,1/2-y,3/4-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C 0.33200 0.33200 0.00000
O 0.22300 0.16300 0.21600