data_[Ba6Pb6Au16]
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 [Immm]
_cell_length_a [5.0237]
_cell_length_b [10.1653]
_cell_length_c [14.8539]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Ba3Pb3Au8]
_chemical_formula_sum '[Ba6 Pb6 Au16]'
_cell_volume [758.5513]
_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  4  0.0000  0.0000  0.2104  1
  Ba  Ba1  2  0.0000  0.0000  0.5000  1
  Pb  Pb2  4  0.0000  0.2087  0.0000  1
  Pb  Pb3  2  0.0000  0.5000  0.5000  1
  Au  Au4  8  0.0000  0.2818  0.3561  1
  Au  Au5  8  0.0000  0.3604  0.1647  1
]