data_[C4O8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  C  2.5500  0.7000  0.3000
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [4.2936]
_cell_length_b [4.0746]
_cell_length_c [9.2499]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.4644]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CO2]
_chemical_formula_sum '[C4 O8]'
_cell_volume [160.4518]
_cell_formula_units_Z [4]
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  4  0.1041  0.1552  0.1982  1
  O  O1  4  0.0708  0.6844  0.7118  1
  O  O2  4  0.2724  0.2447  0.6147  1
]