data_[Cs12Sb6Pd6I36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Sb  2.0500  1.4500  0.8300
  Pd  2.2000  1.4000  0.8462
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [8.4190]
_cell_length_b [8.4190]
_cell_length_c [42.5298]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Cs2SbPdI6]
_chemical_formula_sum '[Cs12 Sb6 Pd6 I36]'
_cell_volume [2610.6034]
_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
[
  Cs  Cs0  6  0.0000  0.0000  0.1210  1.0
  Cs  Cs1  6  0.0000  0.0000  0.2953  1.0
  Sb  Sb2  6  0.0000  0.0000  0.4130  1.0
  Pd  Pd3  3  -0.0000  -0.0000  0.5000  1.0
  Pd  Pd4  3  0.0000  0.0000  0.0000  1.0
  I  I5  18  0.0061  0.5030  0.1268  1.0
  I  I6  18  0.0115  0.5058  0.7070  1.0
]