data_[Zr8Ga16Au12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Ga  1.8100  1.3000  0.7600
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [5.6806]
_cell_length_b [15.3821]
_cell_length_c [7.4943]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [Zr2Ga4Au3]
_chemical_formula_sum '[Zr8 Ga16 Au12]'
_cell_volume [654.8418]
_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
[
  Zr  Zr0  8  0.0000  0.0929  0.6042  1.0
  Ga  Ga1  8  0.0000  0.1704  0.9755  1.0
  Ga  Ga2  8  0.2500  0.0662  0.2500  1.0
  Au  Au3  8  0.2500  0.2370  0.2500  1.0
  Au  Au4  4  0.0000  0.0000  0.0000  1.0
]