data_[K6Ba6Tl45]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Ba  0.8900  2.1500  1.4900
  Tl  1.6200  1.9000  1.3325
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [11.4751]
_cell_length_b [11.4751]
_cell_length_c [17.1747]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [K2Ba2Tl15]
_chemical_formula_sum '[K6 Ba6 Tl45]'
_cell_volume [1958.5537]
_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  6  0.0000  0.0000  0.1038  1.0
  Ba  Ba1  6  0.0000  0.0000  0.3570  1.0
  Tl  Tl2  18  0.0000  0.3032  0.0000  1.0
  Tl  Tl3  18  0.0094  0.5047  0.1464  1.0
  Tl  Tl4  9  0.0000  0.5000  0.5000  1.0
]