data_Ni2PtAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.52
_cell_length_b   4.52
_cell_length_c   4.52
_cell_angle_alpha   128.21
_cell_angle_beta   128.21
_cell_angle_gamma   76.28
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ni2PtAu
_chemical_formula_sum   'Ni2 Pt1 Au1'
_cell_volume   55.5
_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  0.98  0.78  1.0
  Ni  Ni2  1  0.98  0.0  0.78  1.0
  Pt  Pt3  1  0.0  0.0  0.0  1.0
  Au  Au0  1  0.0  0.0  0.56  1.0

data_Ni2PtAu
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.59
_cell_length_b   5.59
_cell_length_c   4.52
_cell_angle_alpha   90.0
_cell_angle_beta   128.14
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ni2PtAu
_chemical_formula_sum   'Ni4 Pt2 Au2'
_cell_volume   111.01
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  4  0.21  0.01  0.2  1.0
  Pt  Pt1  2  0.0  0.0  0.0  1.0
  Au  Au2  2  0.44  0.0  0.44  1.0

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