data_[Cs12K9Ba3I24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  K  0.8200  2.2000  1.5200
  Ba  0.8900  2.1500  1.4900
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [10.5841]
_cell_length_b [10.5841]
_cell_length_c [26.4791]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Cs4K3BaI8]
_chemical_formula_sum '[Cs12 K9 Ba3 I24]'
_cell_volume [2568.8712]
_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
[
  Cs  Cs0  9  0.0000  0.5000  0.5000  1.0
  Cs  Cs1  3  -0.0000  -0.0000  0.5000  1.0
  K  K2  9  0.0000  0.5000  0.0000  1.0
  Ba  Ba3  3  0.0000  0.0000  0.0000  1.0
  I  I4  18  0.0077  0.5038  0.7398  1.0
  I  I5  6  0.0000  0.0000  0.2584  1.0
]