data_[Ba16Tl2Au4]
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 [C2/m]
_cell_length_a [10.6545]
_cell_length_b [15.3209]
_cell_length_c [6.4759]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.1423]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba8TlAu2]
_chemical_formula_sum '[Ba16 Tl2 Au4]'
_cell_volume [1029.4292]
_cell_formula_units_Z [2]
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  0.1931  0.1328  0.0957  1.0
  Ba  Ba1  4  0.0000  0.2454  0.5000  1.0
  Ba  Ba2  4  0.1302  0.5000  0.2965  1.0
  Tl  Tl3  2  0.0000  0.0000  0.5000  1.0
  Au  Au4  4  0.0000  0.3157  0.0000  1.0
]