data_[Cs96Pd24I40]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Pd  2.2000  1.4000  0.8462
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [Ia-3d]
_cell_length_a [22.0054]
_cell_length_b [22.0054]
_cell_length_c [22.0054]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [230]
_chemical_formula_structural [Cs12Pd3I5]
_chemical_formula_sum '[Cs96 Pd24 I40]'
_cell_volume [10655.7983]
_cell_formula_units_Z [8]
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  96  0.0168  0.0824  0.6527  1
  Pd  Pd1  24  0.0000  0.2500  0.1250  1
  I  I2  24  0.0000  0.2500  0.3750  1
  I  I3  16  0.0000  0.0000  0.0000  1
]