data_[Zn16Au48]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zn  1.6500  1.3500  0.8800
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [I4_1/acd]
_cell_length_a [5.7058]
_cell_length_b [5.7058]
_cell_length_c [33.9336]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [142]
_chemical_formula_structural [ZnAu3]
_chemical_formula_sum '[Zn16 Au48]'
_cell_volume [1104.7355]
_cell_formula_units_Z [16]
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
[
  Zn  Zn0  16  0.0000  0.0000  0.1822  1
  Au  Au1  16  0.0000  0.0000  0.0597  1
  Au  Au2  16  0.1826  0.1826  0.2500  1
  Au  Au3  16  0.2486  0.2500  0.8750  1
]