data_[K18Rb36Ba3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Rb  0.8200  2.3500  1.6600
  Ba  0.8900  2.1500  1.4900
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [16.5518]
_cell_length_b [16.5518]
_cell_length_c [20.7960]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [K6Rb12Ba]
_chemical_formula_sum '[K18 Rb36 Ba3]'
_cell_volume [4934.0002]
_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
[
  K  K0  18  0.0307  0.4391  0.7032  1.0
  Rb  Rb1  18  0.0353  0.1864  0.8112  1.0
  Rb  Rb2  18  0.0600  0.8458  0.4128  1.0
  Ba  Ba3  3  0.0000  0.0000  0.0000  1.0
]