data_[Ba16Tl20Au24]
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 [Cmc2_1]
_cell_length_a [4.6852]
_cell_length_b [23.0257]
_cell_length_c [17.5879]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ba4Tl5Au6]
_chemical_formula_sum '[Ba16 Tl20 Au24]'
_cell_volume [1897.3970]
_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  4  0.0000  0.0100  0.5105  1
  Ba  Ba1  4  0.0000  0.0367  0.7691  1
  Ba  Ba2  4  0.0000  0.1611  0.3046  1
  Ba  Ba3  4  0.0000  0.1840  0.9464  1
  Tl  Tl4  4  0.0000  0.1562  0.6288  1
  Tl  Tl5  4  0.0000  0.3037  0.6166  1
  Tl  Tl6  4  0.0000  0.3356  0.2774  1
  Tl  Tl7  4  0.0000  0.3585  0.9763  1
  Tl  Tl8  4  0.0000  0.4463  0.6711  1
  Au  Au9  4  0.0000  0.1152  0.1194  1
  Au  Au10  4  0.0000  0.2183  0.4851  1
  Au  Au11  4  0.0000  0.2384  0.7612  1
  Au  Au12  4  0.0000  0.4240  0.1291  1
  Au  Au13  4  0.0000  0.4287  0.4047  1
  Au  Au14  4  0.0000  0.4497  0.8552  1
]