data_[Ba4Zn16Au8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Zn  1.6500  1.3500  0.8800
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [17.6105]
_cell_length_b [4.4565]
_cell_length_c [7.6189]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Ba(Zn2Au)2]
_chemical_formula_sum '[Ba4 Zn16 Au8]'
_cell_volume [597.9476]
_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  0.1117  0.7500  0.5096  1
  Zn  Zn1  4  0.0490  0.2500  0.1867  1
  Zn  Zn2  4  0.0917  0.7500  0.9888  1
  Zn  Zn3  4  0.1926  0.2500  0.8390  1
  Zn  Zn4  4  0.1997  0.2500  0.2035  1
  Au  Au5  4  0.0384  0.2500  0.8134  1
  Au  Au6  4  0.2392  0.7500  0.0229  1
]