data_CI2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.6
_cell_length_b   8.6
_cell_length_c   3.28
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   115.4
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CI2
_chemical_formula_sum   'C2 I4'
_cell_volume   218.92
_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  0.59  0.62  0.0  1.0
  C  C1  1  0.59  0.38  0.0  1.0
  I  I2  1  0.0  0.0  0.0  1.0
  I  I3  1  0.59  0.0  0.64  1.0
  I  I4  1  0.59  0.1  0.64  1.0
  I  I5  1  0.59  0.9  0.64  1.0

data_CI2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.28
_cell_length_b   8.6
_cell_length_c   8.6
_cell_angle_alpha   115.4
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CI2
_chemical_formula_sum   'C2 I4'
_cell_volume   218.92
_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  0.59  0.38  1.0
  C  C1  1  0.0  0.59  0.62  1.0
  I  I2  1  0.0  0.0  0.0  1.0
  I  I3  1  0.64  0.59  0.0  1.0
  I  I4  1  0.64  0.59  0.1  1.0
  I  I5  1  0.64  0.59  0.9  1.0

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