data_C2I
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.84
_cell_length_b   4.84
_cell_length_c   4.84
_cell_angle_alpha   116.12
_cell_angle_beta   116.12
_cell_angle_gamma   96.87
_symmetry_Int_Tables_number   1
_chemical_formula_structural   C2I
_chemical_formula_sum   'C4 I2'
_cell_volume   84.35
_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  0.47  0.09  0.0  1.0
  C  C1  1  0.09  0.47  0.21  1.0
  C  C2  1  0.03  0.47  0.0  1.0
  C  C3  1  0.53  0.09  0.21  1.0
  I  I4  1  0.0  0.0  0.82  1.0
  I  I5  1  0.0  0.0  0.61  1.0

data_C2I
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.84
_cell_length_b   4.84
_cell_length_c   4.84
_cell_angle_alpha   96.87
_cell_angle_beta   116.12
_cell_angle_gamma   116.12
_symmetry_Int_Tables_number   1
_chemical_formula_structural   C2I
_chemical_formula_sum   'C4 I2'
_cell_volume   84.35
_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  0.53  0.91  1.0
  C  C1  1  0.0  0.97  0.53  1.0
  C  C2  1  0.21  0.12  0.75  1.0
  C  C3  1  0.21  0.68  0.12  1.0
  I  I4  1  0.61  0.61  0.61  1.0
  I  I5  1  0.82  0.82  0.82  1.0

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