data_C3I
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.07
_cell_length_b   5.61
_cell_length_c   6.78
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   C3I
_chemical_formula_sum   'C12 I4'
_cell_volume   382.74
_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  0.45  0.21  0.57  1.0
  C  C1  1  0.65  0.4  0.18  1.0
  C  C2  1  0.42  0.21  0.6  1.0
  C  C3  1  0.62  0.4  0.21  1.0
  C  C4  1  0.64  0.49  0.57  1.0
  C  C5  1  0.39  0.12  0.18  1.0
  C  C6  1  0.68  0.93  0.6  1.0
  C  C7  1  0.43  0.68  0.21  1.0
  C  C8  1  0.43  0.12  0.21  1.0
  C  C9  1  0.68  0.49  0.6  1.0
  C  C10  1  0.39  0.68  0.18  1.0
  C  C11  1  0.64  0.93  0.57  1.0
  I  I12  1  0.72  0.21  0.04  1.0
  I  I13  1  0.38  0.4  0.43  1.0
  I  I14  1  0.68  0.21  0.35  1.0
  I  I15  1  0.35  0.4  0.74  1.0

data_C3I
_symmetry_space_group_name_H-M   P-1
_cell_length_a   5.61
_cell_length_b   6.78
_cell_length_c   10.07
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   C3I
_chemical_formula_sum   'C12 I4'
_cell_volume   382.74
_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  0.1  0.79  0.62  1.0
  C  C1  2  0.1  0.82  0.58  1.0
  C  C2  2  0.18  0.21  0.64  1.0
  C  C3  2  0.18  0.18  0.61  1.0
  C  C4  2  0.38  0.79  0.36  1.0
  C  C5  2  0.38  0.82  0.39  1.0
  I  I6  2  0.1  0.04  0.35  1.0
  I  I7  2  0.1  0.35  0.32  1.0

C C C C C C C C C C C C I I I I
C C C C C C C C C C C C I I I I 0 2 o o o 0 13 o o o 0 15 o o o 1 3 o o o 1 12 o o o 1 14 o o o 2 13 o o o 2 15 o o o 3 12 o o o 3 14 o o o 4 9 o o o 5 8 o o o 6 11 o o o 7 10 o o o 