# CO cryst optimized by PBE-D3paw900
data_nolabel
_cell_length_a                   5.58540492
_cell_length_b                   5.58540492
_cell_length_c                   5.58540492
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_symmetry_space_group_name_H-M   P213
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,z,x
z,x,y
x+1/2,-y+1/2,-z
y+1/2,-z+1/2,-x
z+1/2,-x+1/2,-y
-x,y+1/2,-z+1/2
-y,z+1/2,-x+1/2
-z,x+1/2,-y+1/2
-x+1/2,-y,z+1/2
-y+1/2,-z,x+1/2
-z+1/2,-x,y+1/2
loop_
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
 C    -.03841641  -.03841641  -.03841641
 O     .07968066   .07968066   .07968066
