data_[Zr8Al8Au4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Al  1.6100  1.2500  0.6750
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.3819]
_cell_length_b [4.2269]
_cell_length_c [9.9511]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.7236]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Zr2Al2Au]
_chemical_formula_sum '[Zr8 Al8 Au4]'
_cell_volume [390.0429]
_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  4  0.0072  0.0000  0.6832  1.0
  Zr  Zr1  4  0.1793  0.0000  0.0967  1.0
  Al  Al2  4  0.0341  0.5000  0.8875  1.0
  Al  Al3  4  0.1395  0.5000  0.5610  1.0
  Au  Au4  4  0.2163  0.5000  0.3395  1.0
]