data_CO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.8
_cell_length_b   5.8
_cell_length_c   5.8
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CO2
_chemical_formula_sum   'C4 O8'
_cell_volume   195.38
_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  0.0  0.0  0.0  1.0
  C  C1  1  0.9  0.0  0.9  1.0
  C  C2  1  0.9  0.9  0.0  1.0
  C  C3  1  0.0  0.9  0.9  1.0
  O  O4  1  0.68  0.68  0.68  1.0
  O  O5  1  0.22  0.12  0.58  1.0
  O  O6  1  0.58  0.22  0.12  1.0
  O  O7  1  0.12  0.58  0.22  1.0
  O  O8  1  0.12  0.12  0.12  1.0
  O  O9  1  0.58  0.68  0.22  1.0
  O  O10  1  0.22  0.58  0.68  1.0
  O  O11  1  0.68  0.22  0.58  1.0

data_CO2
_symmetry_space_group_name_H-M   R3
_cell_length_a   8.21
_cell_length_b   8.21
_cell_length_c   10.05
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   146
_chemical_formula_structural   CO2
_chemical_formula_sum   'C12 O24'
_cell_volume   586.15
_cell_formula_units_Z   12
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  'x+1/3, y+2/3, z+2/3'
  5  '-y+1/3, x-y+2/3, z+2/3'
  6  '-x+y+1/3, -x+2/3, z+2/3'
  7  'x+2/3, y+1/3, z+1/3'
  8  '-y+2/3, x-y+1/3, z+1/3'
  9  '-x+y+2/3, -x+1/3, z+1/3'
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  9  0.07  0.03  0.93  1.0
  C  C1  3  0.0  0.0  0.0  1.0
  O  O2  9  0.06  0.48  0.16  1.0
  O  O3  9  0.15  0.75  0.98  1.0
  O  O4  3  0.0  0.0  0.12  1.0
  O  O5  3  0.0  0.0  0.68  1.0

C C C C O O O O O O O O
C C C C O O O O O O O O 0 2 - - o 0 1 - o - 0 3 o - - 0 5 o o - 0 6 - o o 0 7 o - o 0 8 o o o 0 9 - - o 0 10 o - - 0 11 - o - 1 2 o - + 1 3 + - o 1 4 o - o 1 5 + o o 1 6 o o + 1 9 o - + 1 10 + - o 1 11 o o o 2 3 + o - 2 4 o o - 2 6 o + o 2 7 + o o 2 9 o o o 2 10 + o - 2 11 o + - 3 4 - o o 3 5 o + o 3 7 o o + 3 9 - o + 3 10 o o o 3 11 - + o 4 10 o o o 4 10 + o o 4 9 o o o 4 9 o o + 4 11 o o o 4 11 o + o 5 8 o o o 5 8 o o + 5 11 - o o 5 11 o o o 5 10 o - o 5 10 o o o 6 8 o o o 6 8 + o o 6 9 o - o 6 9 o o o 6 11 o o - 6 11 o o o 7 9 - o o 7 9 o o o 7 8 o o o 7 8 o + o 7 10 o o - 7 10 o o o 