data_Ni2PPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.43
_cell_length_b   5.37
_cell_length_c   5.37
_cell_angle_alpha   30.74
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ni2PPd
_chemical_formula_sum   'Ni2 P1 Pd1'
_cell_volume   50.47
_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  0.83  1.0
  Ni  Ni1  1  0.71  0.0  0.0  1.0
  P  P2  1  0.0  0.0  0.59  1.0
  Pd  Pd3  1  0.71  0.0  0.21  1.0

data_Ni2PPd
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.85
_cell_length_b   3.43
_cell_length_c   5.37
_cell_angle_alpha   90.0
_cell_angle_beta   105.37
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ni2PPd
_chemical_formula_sum   'Ni2 P1 Pd1'
_cell_volume   50.47
_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  0.17  0.0  0.17  1.0
  Ni  Ni1  1  1.0  0.71  1.0  1.0
  P  P2  1  0.41  0.0  0.41  1.0
  Pd  Pd3  1  0.79  0.71  0.79  1.0

Ni Ni P Pd