data_[Ba8Sb8Au4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Sb  2.0500  1.4500  0.8300
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.7495]
_cell_length_b [4.8045]
_cell_length_c [12.4705]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.3689]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba2Sb2Au]
_chemical_formula_sum '[Ba8 Sb8 Au4]'
_cell_volume [711.3610]
_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  0.0790  0.0000  0.9010  1.0
  Ba  Ba1  4  0.1929  0.5000  0.6459  1.0
  Sb  Sb2  4  0.0525  0.0000  0.4142  1.0
  Sb  Sb3  4  0.1593  0.5000  0.1388  1.0
  Au  Au4  4  0.0764  0.5000  0.3148  1.0
]