data_[Cs20I8Br8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  I  2.6600  1.4000  1.2733
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [19.6131]
_cell_length_b [10.1545]
_cell_length_c [10.3527]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [Cs5(IBr)2]
_chemical_formula_sum '[Cs20 I8 Br8]'
_cell_volume [2061.8604]
_cell_formula_units_Z [4]
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  16  0.1337  0.1554  0.3443  1
  Cs  Cs1  4  0.0000  0.0000  0.0000  1
  I  I2  8  0.1962  0.0000  0.0000  1
  Br  Br3  8  0.0000  0.1600  0.6661  1
]