data_[K3Li18Tl36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Li  0.9800  1.4500  0.9000
  Tl  1.6200  1.9000  1.3325
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [13.1925]
_cell_length_b [13.1925]
_cell_length_c [10.3455]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [K(LiTl2)6]
_chemical_formula_sum '[K3 Li18 Tl36]'
_cell_volume [1559.3135]
_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  3  0.0000  0.0000  0.0000  1.0
  Li  Li1  18  0.0384  0.5192  0.2540  1.0
  Tl  Tl2  18  0.0000  0.3816  0.5000  1.0
  Tl  Tl3  18  0.0870  0.1741  0.3345  1.0
]