data_[Cd8Sb12I4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cd  1.6900  1.5500  1.0900
  Sb  2.0500  1.4500  0.8300
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.0116]
_cell_length_b [10.5771]
_cell_length_c [8.9783]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.0521]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Cd2Sb3I]
_chemical_formula_sum '[Cd8 Sb12 I4]'
_cell_volume [839.9041]
_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  8  0.2338  0.3551  0.7914  1.0
  Sb  Sb1  8  0.1405  0.4521  0.4759  1.0
  Sb  Sb2  4  0.0000  0.2759  0.2500  1.0
  I  I3  4  0.0000  0.1499  0.7500  1.0
]