data_[Cs8Ba8I24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Ba  0.8900  2.1500  1.4900
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [15.4194]
_cell_length_b [17.3371]
_cell_length_c [8.8866]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.0689]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CsBaI3]
_chemical_formula_sum '[Cs8 Ba8 I24]'
_cell_volume [2372.2273]
_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  0.1587  0.4099  0.6371  1.0
  Ba  Ba1  4  0.0000  0.0745  0.7500  1.0
  Ba  Ba2  4  0.0000  0.2331  0.2500  1.0
  I  I3  8  0.0813  0.3795  0.0422  1.0
  I  I4  8  0.1204  0.0766  0.0951  1.0
  I  I5  8  0.1378  0.1889  0.5608  1.0
]