data_[K24S3I9Br9]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  S  2.5800  1.0000  0.8800
  I  2.6600  1.4000  1.2733
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [9.7470]
_cell_length_b [9.7470]
_cell_length_c [24.6543]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [K8S(IBr)3]
_chemical_formula_sum '[K24 S3 I9 Br9]'
_cell_volume [2028.4484]
_cell_formula_units_Z [3]
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  18  0.0369  0.5184  0.2355  1.0
  K  K1  6  0.0000  0.0000  0.2440  1.0
  S  S2  3  -0.0000  -0.0000  0.5000  1.0
  I  I3  9  0.0000  0.5000  0.0000  1.0
  Br  Br4  9  0.0000  0.5000  0.5000  1.0
]