data_NiPd2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.82
_cell_length_b   3.77
_cell_length_c   5.66
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiPd2Au
_chemical_formula_sum   'Ni1 Pd2 Au1'
_cell_volume   60.17
_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
  Ni  Ni1  1  0.0  0.0  0.31  1.0
  Pd  Pd2  1  0.41  0.89  0.6  1.0
  Pd  Pd3  1  0.0  0.0  0.36  1.0
  Au  Au0  1  0.41  0.89  0.88  1.0

data_NiPd2Au
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.82
_cell_length_b   3.77
_cell_length_c   5.66
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiPd2Au
_chemical_formula_sum   'Ni1 Pd2 Au1'
_cell_volume   60.17
_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
  Ni  Ni0  1  0.0  0.0  0.31  1.0
  Pd  Pd1  1  0.0  0.0  0.36  1.0
  Pd  Pd2  1  0.41  0.89  0.6  1.0
  Au  Au3  1  0.41  0.89  0.88  1.0

Ni Pd Pd Au
Ni Pd Pd Au 0 2 o o o 1 2 o + o 1 3 o o o 