data_global
_amcsd_formula_title 'CO2'
loop_
_publ_author_name
'Simon A'
'Peters K'
_journal_name_full 'Acta Crystallographica, Section B'
_journal_volume 36 
_journal_year 1980
_journal_page_first 2750
_journal_page_last 2751
_publ_section_title
;
 Single-crystal refinement of the structure of carbon dioxide
 Sample: T = 150 K
;
_database_code_amcsd 0009722
_chemical_formula_sum 'C O2'
_cell_length_a 5.624
_cell_length_b 5.624
_cell_length_c 5.624
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 177.884
_exptl_crystal_density_diffrn      1.643
_symmetry_space_group_name_H-M 'P a 3'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2+z,x,1/2-y'
  'z,1/2-x,1/2+y'
  '1/2-z,1/2+x,y'
  '-z,-x,-y'
  '1/2+y,1/2-z,-x'
  '1/2-y,-z,1/2+x'
  '-y,1/2+z,1/2-x'
  'y,z,x'
  'x,1/2-y,1/2+z'
  '1/2-x,1/2+y,z'
  '1/2+x,y,1/2-z'
  '-x,-y,-z'
  '1/2-z,-x,1/2+y'
  '-z,1/2+x,1/2-y'
  '1/2+z,1/2-x,-y'
  'z,x,y'
  '1/2-y,1/2+z,x'
  '1/2+y,z,1/2-x'
  'y,1/2-z,1/2+x'
  '-y,-z,-x'
  '-x,1/2+y,1/2-z'
  '1/2+x,1/2-y,-z'
  '1/2-x,-y,1/2+z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C   0.00000   0.00000   0.00000
O   0.11850   0.11850   0.11850
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
C 0.02154 0.02154 0.02154 0.00253 0.00253 0.00253
O 0.02913 0.02913 0.02913 -0.00405 -0.00405 -0.00405