data_NiPtAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.23
_cell_length_b   5.23
_cell_length_c   5.23
_cell_angle_alpha   144.72
_cell_angle_beta   129.16
_cell_angle_gamma   63.4
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiPtAu2
_chemical_formula_sum   'Ni1 Pt1 Au2'
_cell_volume   63.33
_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  Ni2  1  0.0  0.0  0.5  1.0
  Pt  Pt3  1  0.0  0.24  0.05  1.0
  Au  Au0  1  0.0  0.0  0.87  1.0
  Au  Au1  1  0.58  0.0  0.37  1.0

data_NiPtAu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.17
_cell_length_b   4.49
_cell_length_c   5.23
_cell_angle_alpha   115.42
_cell_angle_beta   107.64
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiPtAu2
_chemical_formula_sum   'Ni1 Pt1 Au2'
_cell_volume   63.33
_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  0.5  0.5  1.0
  Pt  Pt1  1  0.76  0.81  0.81  1.0
  Au  Au2  1  0.0  0.37  0.78  1.0
  Au  Au3  1  0.0  0.87  0.87  1.0

Ni Pt Au Au
Ni Pt Au Au 0 1 o o + 0 3 - o o 0 2 o o o 1 2 o o - 1 3 - o - 2 3 - o o 