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 [P3m1]
_cell_length_a [4.3323]
_cell_length_b [4.3323]
_cell_length_c [44.4431]
_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 '[Cd6 I12]'
_cell_volume [722.4030]
_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  1  0.3333  0.6667  0.1250  1.0
  Cd  Cd1  1  0.3333  0.6667  0.2917  1.0
  Cd  Cd2  1  0.3333  0.6667  0.4583  1.0
  Cd  Cd3  1  0.3333  0.6667  0.6251  1.0
  Cd  Cd4  1  0.3333  0.6667  0.7917  1.0
  Cd  Cd5  1  0.6667  0.3333  0.9583  1.0
  I  I6  1  0.0000  0.0000  0.1639  1.0
  I  I7  1  0.0000  0.0000  0.3305  1.0
  I  I8  1  0.0000  0.0000  0.4972  1.0
  I  I9  1  0.0000  0.0000  0.6640  1.0
  I  I10  1  0.0000  0.0000  0.8305  1.0
  I  I11  1  0.0000  0.0000  0.9972  1.0
  I  I12  1  0.3333  0.6667  0.9195  1.0
  I  I13  1  0.6667  0.3333  0.0861  1.0
  I  I14  1  0.6667  0.3333  0.2528  1.0
  I  I15  1  0.6667  0.3333  0.4195  1.0
  I  I16  1  0.6667  0.3333  0.5862  1.0
  I  I17  1  0.6667  0.3333  0.7528  1.0
]