data_[Zr6Au6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [3.0146]
_cell_length_b [15.3768]
_cell_length_c [5.2031]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [ZrAu]
_chemical_formula_sum '[Zr6 Au6]'
_cell_volume [241.1859]
_cell_formula_units_Z [6]
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  0.5000  0.1696  0.7191  1.0
  Zr  Zr1  2  0.5000  0.0000  0.3237  1.0
  Au  Au2  4  0.0000  0.1606  0.2057  1.0
  Au  Au3  2  0.0000  0.0000  0.8287  1.0
]