data_CI
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.07
_cell_length_b   6.07
_cell_length_c   3.65
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CI
_chemical_formula_sum   'C3 I3'
_cell_volume   116.5
_cell_formula_units_Z   3
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  0.78  0.12  0.0  1.0
  C  C1  1  0.81  0.14  0.0  1.0
  C  C2  1  0.44  0.0  0.0  1.0
  I  I3  1  0.0  0.0  0.0  1.0
  I  I4  1  0.04  0.75  0.82  1.0
  I  I5  1  0.0  0.51  0.82  1.0

data_CI
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.65
_cell_length_b   6.07
_cell_length_c   6.07
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CI
_chemical_formula_sum   'C3 I3'
_cell_volume   116.5
_cell_formula_units_Z   3
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  0.44  0.0  1.0
  C  C1  1  0.0  0.78  0.12  1.0
  C  C2  1  0.0  0.81  0.14  1.0
  I  I3  1  0.0  0.0  0.0  1.0
  I  I4  1  0.82  0.0  0.51  1.0
  I  I5  1  0.82  0.04  0.75  1.0

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