data_[Zr8Ti8Au8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Ti  1.5400  1.4000  0.8517
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [8.7987]
_cell_length_b [5.5845]
_cell_length_c [9.4345]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [ZrTiAu]
_chemical_formula_sum '[Zr8 Ti8 Au8]'
_cell_volume [463.5721]
_cell_formula_units_Z [8]
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  4  0.1833  0.0000  0.6616  1.0
  Zr  Zr1  4  0.3105  0.0000  0.3232  1.0
  Ti  Ti2  4  0.0000  0.2407  0.4110  1.0
  Ti  Ti3  2  0.0000  0.0000  0.1773  1.0
  Ti  Ti4  2  0.5000  0.0000  0.8442  1.0
  Au  Au5  4  0.2430  0.0000  0.9936  1.0
  Au  Au6  4  0.5000  0.2434  0.5998  1.0
]