data_[C36O36]
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 [R-3m]
_cell_length_a [9.1692]
_cell_length_b [9.1692]
_cell_length_c [7.3898]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [CO]
_chemical_formula_sum '[C36 O36]'
_cell_volume [538.0564]
_cell_formula_units_Z [36]
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  18  0.0848  0.1697  0.7481  1
  C  C1  18  0.0923  0.1846  0.9597  1
  O  O2  18  0.0180  0.5090  0.3130  1
  O  O3  18  0.0834  0.1667  0.3105  1
]