data_[Zr10Au2]
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 [Cm]
_cell_length_a [11.3879]
_cell_length_b [3.2195]
_cell_length_c [7.6321]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.2611]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Zr5Au]
_chemical_formula_sum '[Zr10 Au2]'
_cell_volume [268.6263]
_cell_formula_units_Z [2]
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  2  0.0580  0.0000  0.5977  1.0
  Zr  Zr1  2  0.1850  0.5000  0.3401  1.0
  Zr  Zr2  2  0.1928  0.5000  0.9446  1.0
  Zr  Zr3  2  0.3452  0.0000  0.6957  1.0
  Zr  Zr4  2  0.3963  0.0000  0.2554  1.0
  Au  Au5  2  0.4894  0.5000  0.9999  1.0
]