data_[Cd6I12]
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 [P-3m1]
_cell_length_a [4.2893]
_cell_length_b [4.2893]
_cell_length_c [42.9043]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [CdI2]
_chemical_formula_sum '[Cd6 I12]'
_cell_volume [683.6025]
_cell_formula_units_Z [6]
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  2  0.0000  0.0000  0.3344  1
  Cd  Cd1  2  0.3333  0.6667  0.8342  1
  Cd  Cd2  1  0.0000  0.0000  0.0000  1
  Cd  Cd3  1  0.0000  0.0000  0.5000  1
  I  I4  2  0.0000  0.0000  0.1256  1
  I  I5  2  0.3333  0.6667  0.2059  1
  I  I6  2  0.3333  0.6667  0.7057  1
  I  I7  2  0.3333  0.6667  0.0400  1
  I  I8  2  0.3333  0.6667  0.3746  1
  I  I9  2  0.3333  0.6667  0.5400  1
]