data_[Zr3Ru3Au6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Ru  2.2000  1.3000  0.6610
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [3.2274]
_cell_length_b [3.2274]
_cell_length_c [25.4245]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [ZrRuAu2]
_chemical_formula_sum '[Zr3 Ru3 Au6]'
_cell_volume [229.3476]
_cell_formula_units_Z [3]
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  3  0.0000  0.0000  0.2432  1
  Ru  Ru1  3  0.0000  0.0000  0.5052  1
  Au  Au2  3  0.0000  0.0000  0.7532  1
  Au  Au3  3  0.0000  0.0000  0.9984  1
]