data_[Ba12Sn12Au8]
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 [Cmcm]
_cell_length_a [4.7783]
_cell_length_b [12.8265]
_cell_length_c [18.0510]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Ba3Sn3Au2]
_chemical_formula_sum '[Ba12 Sn12 Au8]'
_cell_volume [1106.3399]
_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  0.0000  0.1430  0.5966  1.0
  Ba  Ba1  4  0.0000  0.4278  0.7500  1.0
  Sn  Sn2  8  0.0000  0.4155  0.5517  1.0
  Sn  Sn3  4  0.0000  0.2848  0.2500  1.0
  Au  Au4  8  0.0000  0.1501  0.1227  1.0
]