data_[Cs9Ba9Na3I24]
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
  Na  0.9300  1.8000  1.1600
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [9.8922]
_cell_length_b [9.8922]
_cell_length_c [27.8451]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Cs3Ba3NaI8]
_chemical_formula_sum '[Cs9 Ba9 Na3 I24]'
_cell_volume [2359.7559]
_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  0.0000  1.0
  Ba  Ba1  9  0.0000  0.5000  0.5000  1.0
  Na  Na2  3  -0.0000  -0.0000  0.5000  1.0
  I  I3  18  0.0174  0.5087  0.2361  1.0
  I  I4  6  0.0000  0.0000  0.2427  1.0
]