data_ZrPdAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.08
_cell_length_b   5.08
_cell_length_c   5.08
_cell_angle_alpha   132.3
_cell_angle_beta   130.79
_cell_angle_gamma   70.96
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrPdAu2
_chemical_formula_sum   'Zr1 Pd1 Au2'
_cell_volume   71.82
_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  Zr3  1  0.0  0.0  0.19  1.0
  Pd  Pd2  1  0.0  0.11  0.01  1.0
  Au  Au0  1  0.0  0.11  0.13  1.0
  Au  Au1  1  0.0  0.0  0.08  1.0

data_ZrPdAu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.11
_cell_length_b   4.23
_cell_length_c   5.08
_cell_angle_alpha   114.6
_cell_angle_beta   113.85
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrPdAu2
_chemical_formula_sum   'Zr1 Pd1 Au2'
_cell_volume   71.82
_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  1  0.0  0.19  0.19  1.0
  Pd  Pd1  1  0.89  0.9  0.9  1.0
  Au  Au2  1  0.0  0.08  0.08  1.0
  Au  Au3  1  0.89  0.02  0.02  1.0

Zr Pd Au Au
Zr Pd Au Au 0 3 o o o 1 2 o o o 2 3 o o o 