data_[Cd18Bi6I6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cd  1.6900  1.5500  1.0900
  Bi  2.0200  1.6000  1.0350
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [8.1435]
_cell_length_b [8.1435]
_cell_length_c [20.0910]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [Cd3BiI]
_chemical_formula_sum '[Cd18 Bi6 I6]'
_cell_volume [1153.8629]
_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  18  0.0000  0.3907  0.7500  1
  Bi  Bi1  6  0.0000  0.0000  0.0000  1
  I  I2  6  0.0000  0.0000  0.2500  1
]