data_[K96Pt24I40]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Pt  2.2800  1.3500  0.8050
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [Ia-3d]
_cell_length_a [19.7439]
_cell_length_b [19.7439]
_cell_length_c [19.7439]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [230]
_chemical_formula_structural [K12Pt3I5]
_chemical_formula_sum '[K96 Pt24 I40]'
_cell_volume [7696.5459]
_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
[
  K  K0  96  0.0125  0.0826  0.6547  1
  Pt  Pt1  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
]