data_[Zr2Pd3Au6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Pd  2.2000  1.4000  0.8462
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.8777]
_cell_length_b [4.9994]
_cell_length_c [9.5703]
_cell_angle_alpha [80.6123]
_cell_angle_beta [78.3691]
_cell_angle_gamma [65.7235]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Zr2(PdAu2)3]
_chemical_formula_sum '[Zr2 Pd3 Au6]'
_cell_volume [207.5308]
_cell_formula_units_Z [1]
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  0.1861  0.9842  0.6679  1
  Pd  Pd1  2  0.1211  0.3352  0.3909  1
  Pd  Pd2  1  0.0000  0.0000  0.0000  1
  Au  Au3  2  0.2078  0.4676  0.8657  1
  Au  Au4  2  0.3990  0.1392  0.1296  1
  Au  Au5  2  0.4171  0.7184  0.3943  1
]