data_[Cs8I16Br32]
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 [Fddd]
_cell_length_a [8.6106]
_cell_length_b [17.5028]
_cell_length_c [19.0740]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [70]
_chemical_formula_structural [Cs(IBr2)2]
_chemical_formula_sum '[Cs8 I16 Br32]'
_cell_volume [2874.6371]
_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  8  0.0000  0.0000  0.0000  1.0
  I  I1  16  0.1250  0.1250  0.6250  1.0
  Br  Br2  32  0.0722  0.1657  0.8799  1.0
]