data_[K96Tl24Au40]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Tl  1.6200  1.9000  1.3325
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [Ia-3d]
_cell_length_a [20.2650]
_cell_length_b [20.2650]
_cell_length_c [20.2650]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [230]
_chemical_formula_structural [K12Tl3Au5]
_chemical_formula_sum '[K96 Tl24 Au40]'
_cell_volume [8322.2177]
_cell_formula_units_Z [8]
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  96  0.0236  0.0657  0.6499  1
  Tl  Tl1  24  0.0000  0.2500  0.1250  1
  Au  Au2  24  0.0000  0.2500  0.3750  1
  Au  Au3  16  0.0000  0.0000  0.0000  1
]