data_[Cs6Ba6Cl18]
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
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [R3c]
_cell_length_a [8.3913]
_cell_length_b [8.3913]
_cell_length_c [20.8682]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [161]
_chemical_formula_structural [CsBaCl3]
_chemical_formula_sum '[Cs6 Ba6 Cl18]'
_cell_volume [1272.5549]
_cell_formula_units_Z [6]
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  6  0.0000  0.0000  0.2817  1.0
  Ba  Ba1  6  0.0000  0.0000  0.0065  1.0
  Cl  Cl2  18  0.0850  0.3508  0.0801  1.0
]