data_global
_amcsd_formula_title 'CO2'
loop_
_publ_author_name
'Gibbs G V'
'Boisen M B'
'Downs R T'
'Lasaga A C'
_journal_name_full 'Materials Research Society Symposia Proceedings'
_journal_volume 121 
_journal_year 1988
_journal_page_first 155
_journal_page_last 165
_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
;
_database_code_amcsd 0018751
_chemical_compound_source 'theoretical, quartz structure'
_chemical_formula_sum 'C O2'
_cell_length_a 4.011
_cell_length_b 4.011
_cell_length_c 4.214
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 58.712
_exptl_crystal_density_diffrn      3.734
_symmetry_space_group_name_H-M 'P 32 2 1'
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