data_[Ba8Sn4Au8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Sn  1.9600  1.4500  0.8300
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [P4/mnc]
_cell_length_a [8.6098]
_cell_length_b [8.6098]
_cell_length_c [8.6930]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [128]
_chemical_formula_structural [Ba2SnAu2]
_chemical_formula_sum '[Ba8 Sn4 Au8]'
_cell_volume [644.4075]
_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  0.1756  0.6847  0.0000  1
  Sn  Sn1  4  0.0000  0.0000  0.2694  1
  Au  Au2  8  0.1194  0.3806  0.2500  1
]