data_[Ba4Pb12Au8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Pb  2.3300  1.8000  1.1225
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [17.7586]
_cell_length_b [4.9098]
_cell_length_c [9.3382]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.9977]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [BaPb3Au2]
_chemical_formula_sum '[Ba4 Pb12 Au8]'
_cell_volume [731.8270]
_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  0.1417  0.0000  0.0618  1.0
  Pb  Pb1  4  0.0533  0.0000  0.3887  1.0
  Pb  Pb2  4  0.1037  0.5000  0.6829  1.0
  Pb  Pb3  4  0.1907  0.5000  0.4180  1.0
  Au  Au4  4  0.0100  0.5000  0.1545  1.0
  Au  Au5  4  0.2051  0.0000  0.7634  1.0
]