#------------------------------------------------------------------------------
#$Date: 2023-03-24 18:37:27 +0200 (Fri, 24 Mar 2023) $
#$Revision: 282053 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/92/9009242.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_9009242
loop_
_publ_author_name
'Park, J. H.'
'Yoo, C. S.'
'Iota, V.'
'Cynn, H.'
'Nicol, M. F.'
'Le Bihan, T.'
_publ_section_title
;
 Crystal structure of bent carbon dioxide phase IV
 Sample: P = 15 GPa, the authors think this structure is correct
;
_journal_name_full               'Physical Review B'
_journal_page_first              014107
_journal_page_last               014107
_journal_paper_doi               10.1103/PhysRevB.68.014107
_journal_volume                  68
_journal_year                    2003
_chemical_formula_structural     CO2
_chemical_formula_sum            'C 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_length_a                   4.3441
_cell_length_b                   6.111
_cell_length_c                   4.285
_cell_volume                     113.753
_database_code_amcsd             0015236
_diffrn_ambient_pressure         1.5e+07
_exptl_crystal_density_diffrn    2.570
_cod_database_code               9009242
_amcsd_formula_title             CO2
loop_
_space_group_symop_operation_xyz
x,y,z
x,-y,1/2+z
-x,y,1/2-z
1/2-x,1/2+y,z
1/2+x,1/2-y,-z
1/2+x,1/2+y,1/2-z
1/2-x,1/2-y,1/2+z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
C 0.00000 0.32300 0.25000 0.16900
O 0.27200 0.37000 0.46700 0.08400
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 274