data_[Ba2Tl6Au2]
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 [I4mm]
_cell_length_a [5.0625]
_cell_length_b [5.0625]
_cell_length_c [12.5129]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [107]
_chemical_formula_structural [BaTl3Au]
_chemical_formula_sum '[Ba2 Tl6 Au2]'
_cell_volume [320.6889]
_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  2  0.0000  0.0000  0.9954  1.0
  Tl  Tl1  4  0.0000  0.5000  0.2583  1.0
  Tl  Tl2  2  0.0000  0.0000  0.6060  1.0
  Au  Au3  2  0.0000  0.0000  0.3820  1.0
]