data_CI2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.66
_cell_length_b   3.66
_cell_length_c   15.02
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CI2
_chemical_formula_sum   'C2 I4'
_cell_volume   174.73
_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  0.0  0.12  0.76  1.0
  C  C1  1  0.83  0.06  0.27  1.0
  I  I2  1  0.0  0.0  0.97  1.0
  I  I3  1  0.0  0.0  0.46  1.0
  I  I4  1  0.0  0.0  0.05  1.0
  I  I5  1  0.0  0.0  0.57  1.0

data_CI2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.66
_cell_length_b   3.66
_cell_length_c   15.02
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CI2
_chemical_formula_sum   'C2 I4'
_cell_volume   174.73
_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  -0.0  0.12  0.76  1.0
  C  C1  1  0.83  0.06  0.27  1.0
  I  I2  1  0.0  0.0  0.05  1.0
  I  I3  1  0.0  0.0  0.46  1.0
  I  I4  1  0.0  0.0  0.57  1.0
  I  I5  1  0.0  0.0  0.97  1.0

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