data_[Cd4In12I24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cd  1.6900  1.5500  1.0900
  In  1.7800  1.5500  0.9400
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [13.4950]
_cell_length_b [16.5158]
_cell_length_c [7.8134]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Cd(InI2)3]
_chemical_formula_sum '[Cd4 In12 I24]'
_cell_volume [1741.4489]
_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  4  0.0000  0.2069  0.0472  1.0
  In  In1  8  0.1794  0.0999  0.4773  1.0
  In  In2  4  0.0000  0.4311  0.3590  1.0
  I  I3  8  0.1573  0.2867  0.2299  1.0
  I  I4  8  0.1586  0.4547  0.6536  1.0
  I  I5  4  0.0000  0.0442  0.1653  1.0
  I  I6  4  0.0000  0.2176  0.6922  1.0
]