data_[Cs1K1Ba1]
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
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [4.7214]
_cell_length_b [4.7214]
_cell_length_c [12.2639]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [CsKBa]
_chemical_formula_sum '[Cs1 K1 Ba1]'
_cell_volume [236.7521]
_cell_formula_units_Z [1]
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  1  0.0000  0.0000  0.0039  1
  K  K1  1  0.3333  0.6667  0.6524  1
  Ba  Ba2  1  0.6667  0.3333  0.3436  1
]