data_CI4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.36
_cell_length_b   10.36
_cell_length_c   10.36
_cell_angle_alpha   154.6
_cell_angle_beta   154.6
_cell_angle_gamma   36.23
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CI4
_chemical_formula_sum   'C1 I4'
_cell_volume   204.51
_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  0.0  1.0
  I  I1  1  0.0  0.28  0.92  1.0
  I  I2  1  0.28  0.0  0.92  1.0
  I  I3  1  0.0  0.0  0.5  1.0
  I  I4  1  0.0  0.0  0.2  1.0

data_CI4
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.44
_cell_length_b   6.44
_cell_length_c   10.36
_cell_angle_alpha   90.0
_cell_angle_beta   108.11
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CI4
_chemical_formula_sum   'C2 I8'
_cell_volume   409.01
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  0.0  0.0  0.0  1.0
  I  I1  4  0.14  0.14  0.35  1.0
  I  I2  2  0.0  0.0  0.5  1.0
  I  I3  2  0.0  0.0  0.8  1.0

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