data_[Cd4I8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cd  1.6900  1.5500  1.0900
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [4.3515]
_cell_length_b [4.3515]
_cell_length_c [29.3058]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [CdI2]
_chemical_formula_sum '[Cd4 I8]'
_cell_volume [480.5736]
_cell_formula_units_Z [4]
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  0.0000  0.0000  0.4375  1.0
  Cd  Cd1  1  0.6667  0.3333  0.1875  1.0
  Cd  Cd2  1  0.6667  0.3333  0.6875  1.0
  Cd  Cd3  1  0.6667  0.3333  0.9375  1.0
  I  I4  1  0.0000  0.0000  0.2463  1.0
  I  I5  1  0.0000  0.0000  0.7463  1.0
  I  I6  1  0.0000  0.0000  0.9962  1.0
  I  I7  1  0.3333  0.6667  0.1288  1.0
  I  I8  1  0.3333  0.6667  0.3787  1.0
  I  I9  1  0.3333  0.6667  0.6288  1.0
  I  I10  1  0.3333  0.6667  0.8787  1.0
  I  I11  1  0.6667  0.3333  0.4963  1.0
]