data_CO
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.71
_cell_length_b   2.56
_cell_length_c   4.35
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CO
_chemical_formula_sum   'C4 O4'
_cell_volume   85.76
_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  1  0.27  0.92  0.33  1.0
  C  C1  1  0.59  0.64  0.5  1.0
  C  C2  1  0.45  0.64  0.02  1.0
  C  C3  1  0.12  0.92  0.84  1.0
  O  O4  1  0.04  0.92  0.27  1.0
  O  O5  1  0.82  0.64  0.45  1.0
  O  O6  1  0.67  0.64  0.07  1.0
  O  O7  1  0.9  0.92  0.9  1.0

data_CO
_symmetry_space_group_name_H-M   P-1
_cell_length_a   2.56
_cell_length_b   4.35
_cell_length_c   7.71
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   CO
_chemical_formula_sum   'C4 O4'
_cell_volume   85.76
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.36  0.84  0.09  1.0
  C  C1  2  0.36  0.33  0.23  1.0
  O  O2  2  0.36  0.9  0.32  1.0
  O  O3  2  0.36  0.27  0.46  1.0

C C C C O O O O
C C C C O O O O 0 4 o o o 0 2 o o o 1 6 o o o 1 5 o o o 2 6 o o o 3 4 o o + 3 7 - o o 4 5 - o o 4 7 - o - 5 6 o o o 5 7 o o o 6 7 o o - 