data_[Cs3K3Ba6I18]
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 [R3]
_cell_length_a [9.1351]
_cell_length_b [9.1351]
_cell_length_c [23.6757]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [CsKBa2I6]
_chemical_formula_sum '[Cs3 K3 Ba6 I18]'
_cell_volume [1711.0352]
_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  3  0.0000  0.0000  0.7989  1.0
  K  K1  3  0.0000  0.0000  0.3117  1.0
  Ba  Ba2  3  0.0000  0.0000  0.0110  1.0
  Ba  Ba3  3  0.0000  0.0000  0.5174  1.0
  I  I4  9  0.0417  0.3523  0.5874  1.0
  I  I5  9  0.0806  0.7249  0.0863  1.0
]