data_CdI2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   22.17
_cell_length_b   22.17
_cell_length_c   22.17
_cell_angle_alpha   11.21
_cell_angle_beta   11.21
_cell_angle_gamma   11.21
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdI2
_chemical_formula_sum   'Cd3 I6'
_cell_volume   358.05
_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
  Cd  Cd0  1  0.0  0.0  0.71  1.0
  Cd  Cd1  1  0.0  0.0  0.0  1.0
  Cd  Cd2  1  0.0  0.0  0.37  1.0
  I  I3  1  0.0  0.0  0.33  1.0
  I  I4  1  0.0  0.0  0.76  1.0
  I  I5  1  0.0  0.0  0.01  1.0
  I  I6  1  0.0  0.0  0.07  1.0
  I  I7  1  0.0  0.0  0.67  1.0
  I  I8  1  0.0  0.0  0.41  1.0

data_CdI2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.5
_cell_length_b   4.33
_cell_length_c   22.17
_cell_angle_alpha   90.0
_cell_angle_beta   96.48
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CdI2
_chemical_formula_sum   'Cd6 I12'
_cell_volume   716.11
_cell_formula_units_Z   6
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
  Cd  Cd0  2  0.0  0.0  0.0  1.0
  Cd  Cd1  2  0.0  0.0  0.29  1.0
  Cd  Cd2  2  0.0  0.0  0.63  1.0
  I  I3  2  0.0  0.0  0.24  1.0
  I  I4  2  0.0  0.0  0.33  1.0
  I  I5  2  0.0  0.0  0.59  1.0
  I  I6  2  0.0  0.0  0.67  1.0
  I  I7  2  0.0  0.0  0.93  1.0
  I  I8  2  0.0  0.0  0.99  1.0

Cd Cd Cd I I I I I I