data_[Zr4Pd4Au2]
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 [P2_1/m]
_cell_length_a [5.0472]
_cell_length_b [4.9323]
_cell_length_c [7.9261]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.9826]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Zr2Pd2Au]
_chemical_formula_sum '[Zr4 Pd4 Au2]'
_cell_volume [187.6792]
_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  0.1526  0.2500  0.2812  1.0
  Zr  Zr1  2  0.3700  0.2500  0.7086  1.0
  Pd  Pd2  2  0.0342  0.7500  0.1091  1.0
  Pd  Pd3  2  0.1947  0.7500  0.5007  1.0
  Au  Au4  2  0.4297  0.7500  0.9008  1.0
]