data_[Ba16Si84Au8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Si  1.9000  1.1000  0.5400
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [Ama2]
_cell_length_a [10.4383]
_cell_length_b [14.8507]
_cell_length_c [14.8413]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [40]
_chemical_formula_structural [Ba4Si21Au2]
_chemical_formula_sum '[Ba16 Si84 Au8]'
_cell_volume [2300.6324]
_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  0.0000  0.0000  0.4887  1
  Ba  Ba1  4  0.2500  0.1144  0.1260  1
  Ba  Ba2  4  0.2500  0.2509  0.7501  1
  Ba  Ba3  4  0.2500  0.3740  0.3851  1
  Si  Si4  8  0.0557  0.1913  0.3097  1
  Si  Si5  8  0.0565  0.3099  0.1908  1
  Si  Si6  8  0.0650  0.2480  0.5657  1
  Si  Si7  8  0.0654  0.2493  0.9341  1
  Si  Si8  8  0.0654  0.4332  0.7507  1
  Si  Si9  8  0.0656  0.0647  0.7494  1
  Si  Si10  8  0.1316  0.4002  0.5988  1
  Si  Si11  8  0.1329  0.0976  0.9011  1
  Si  Si12  4  0.2500  0.0381  0.6550  1
  Si  Si13  4  0.2500  0.1552  0.5387  1
  Si  Si14  4  0.2500  0.3429  0.9623  1
  Si  Si15  4  0.2500  0.3748  0.1245  1
  Si  Si16  4  0.2500  0.4613  0.8433  1
  Au  Au17  4  0.0000  0.0000  0.0005  1
  Au  Au18  4  0.2500  0.1244  0.3753  1
]