#------------------------------------------------------------------------------
#$Date: 2024-05-23 12:45:01 +0300 (Thu, 23 May 2024) $
#$Revision: 292002 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/48/9014868.cif $
#------------------------------------------------------------------------------
#
# 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_9014868
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, quartz structure'
_chemical_formula_sum            'C O2'
_symmetry_space_group_name_H-M   'P 32 2 1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   4.011
_cell_length_b                   4.011
_cell_length_c                   4.214
_cell_formula_units_Z            3
_cell_volume                     58.712
_database_code_amcsd             0018751
_exptl_crystal_density_diffrn    3.734
_cod_struct_determination_method theoretical
_cod_database_code               9014868
_amcsd_formula_title             CO2
loop_
_space_group_symop_operation_xyz
x,y,z
y,x,2/3-z
-y,x-y,2/3+z
-x,-x+y,1/3-z
-x+y,-x,1/3+z
x-y,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C 0.44800 0.00000 0.00000
O 0.40400 0.30600 0.08100
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0018751
