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 0018756
_chemical_compound_source 'theoretical, cristobalite structure'
_chemical_formula_sum 'C O2'
_cell_length_a 4.033
_cell_length_b 4.033
_cell_length_c 5.097
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 82.903
_exptl_crystal_density_diffrn      3.526
_symmetry_space_group_name_H-M 'P 41 21 2'
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