data_[K3Rb6Ba3]
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-3m]
_cell_length_a [4.6213]
_cell_length_b [4.6213]
_cell_length_c [51.0222]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [KRb2Ba]
_chemical_formula_sum '[K3 Rb6 Ba3]'
_cell_volume [943.6833]
_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
[
  Rb  Rb0  6  0.0000  0.0000  0.0863  1
  K  K1  3  -0.0000  -0.0000  0.5000  1
  Ba  Ba2  3  0.0000  0.0000  0.0000  1
]