data_CO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.11
_cell_length_b   4.11
_cell_length_c   4.11
_cell_angle_alpha   122.55
_cell_angle_beta   122.55
_cell_angle_gamma   85.63
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CO2
_chemical_formula_sum   'C2 O4'
_cell_volume   47.03
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  C  C0  1  0.0  0.0  0.0  1.0
  C  C1  1  0.0  0.97  0.51  1.0
  O  O2  1  0.65  0.96  0.75  1.0
  O  O3  1  0.32  0.01  0.77  1.0
  O  O4  1  0.99  0.65  0.25  1.0
  O  O5  1  0.99  0.32  0.26  1.0

data_CO2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.95
_cell_length_b   3.95
_cell_length_c   4.11
_cell_angle_alpha   118.72
_cell_angle_beta   118.72
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CO2
_chemical_formula_sum   'C2 O4'
_cell_volume   47.03
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  C  C0  1  0.0  0.0  0.0  1.0
  C  C1  1  0.47  0.97  0.47  1.0
  O  O2  1  0.06  0.32  0.05  1.0
  O  O3  1  0.21  0.96  0.86  1.0
  O  O4  1  0.24  0.01  0.57  1.0
  O  O5  1  0.41  0.65  0.39  1.0

C C O O O O