data_C2I
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.34
_cell_length_b   4.34
_cell_length_c   4.34
_cell_angle_alpha   119.28
_cell_angle_beta   111.63
_cell_angle_gamma   98.18
_symmetry_Int_Tables_number   1
_chemical_formula_structural   C2I
_chemical_formula_sum   'C2 I1'
_cell_volume   60.83
_cell_formula_units_Z   1
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  0.0  0.21  1.0
  C  C1  1  0.0  0.0  0.48  1.0
  I  I2  1  0.0  0.0  0.0  1.0

data_C2I
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.34
_cell_length_b   4.34
_cell_length_c   4.34
_cell_angle_alpha   98.18
_cell_angle_beta   111.63
_cell_angle_gamma   119.28
_symmetry_Int_Tables_number   1
_chemical_formula_structural   C2I
_chemical_formula_sum   'C2 I1'
_cell_volume   60.83
_cell_formula_units_Z   1
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  0.52  0.0  0.0  1.0
  C  C1  1  0.79  0.0  0.0  1.0
  I  I2  1  0.0  0.0  0.0  1.0

C C I
C C I 0 2 o o o 0 1 o o o 