data_[K24Si40I96]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Si  1.9000  1.1000  0.5400
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [Ia-3d]
_cell_length_a [19.1671]
_cell_length_b [19.1671]
_cell_length_c [19.1671]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [230]
_chemical_formula_structural [K3Si5I12]
_chemical_formula_sum '[K24 Si40 I96]'
_cell_volume [7041.5400]
_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  24  0.0000  0.2500  0.1250  1
  Si  Si1  24  0.0000  0.2500  0.3750  1
  Si  Si2  16  0.0000  0.0000  0.0000  1
  I  I3  96  0.0320  0.0468  0.6446  1
]