data_CI2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.97
_cell_length_b   6.97
_cell_length_c   9.83
_cell_angle_alpha   118.47
_cell_angle_beta   118.47
_cell_angle_gamma   31.13
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CI2
_chemical_formula_sum   'C2 I4'
_cell_volume   214.52
_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  0.91  0.0  0.7  1.0
  C  C1  1  0.66  0.0  0.84  1.0
  I  I2  1  0.52  0.0  0.19  1.0
  I  I3  1  0.72  0.0  0.2  1.0
  I  I4  1  0.85  0.0  0.34  1.0
  I  I5  1  0.04  0.0  0.35  1.0

data_CI2
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.74
_cell_length_b   6.97
_cell_length_c   8.94
_cell_angle_alpha   75.19
_cell_angle_beta   77.92
_cell_angle_gamma   74.43
_symmetry_Int_Tables_number   2
_chemical_formula_structural   CI2
_chemical_formula_sum   'C2 I4'
_cell_volume   214.52
_cell_formula_units_Z   2
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  0.0  0.2  0.43  1.0
  I  I1  2  0.0  0.32  0.92  1.0
  I  I2  2  0.0  0.49  0.07  1.0

C C I I I I
C C I I I I 0 4 o o o 0 1 o o o 1 3 o o + 2 3 o o o 3 4 o o o 4 5 + o o 