data_[Ba16Pt8Au4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Pt  2.2800  1.3500  0.8050
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [9.9278]
_cell_length_b [9.9278]
_cell_length_c [9.8590]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [Ba4Pt2Au]
_chemical_formula_sum '[Ba16 Pt8 Au4]'
_cell_volume [971.7218]
_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  16  0.0669  0.1814  0.3172  1
  Pt  Pt1  8  0.1291  0.2500  0.6250  1
  Au  Au2  4  0.0000  0.0000  0.0000  1
]