data_[Ba24Tl4Au8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Tl  1.6200  1.9000  1.3325
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [10.9275]
_cell_length_b [11.7754]
_cell_length_c [12.1070]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Ba6TlAu2]
_chemical_formula_sum '[Ba24 Tl4 Au8]'
_cell_volume [1557.8847]
_cell_formula_units_Z [4]
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
[
  Ba  Ba0  8  0.0000  0.1879  0.2453  1.0
  Ba  Ba1  8  0.1907  0.5000  0.1631  1.0
  Ba  Ba2  8  0.2208  0.6733  0.5000  1.0
  Tl  Tl3  2  0.0000  0.0000  0.0000  1.0
  Tl  Tl4  2  0.0000  0.0000  0.5000  1.0
  Au  Au5  4  0.0000  0.3265  0.0000  1.0
  Au  Au6  4  0.0000  0.5000  0.3782  1.0
]