data_Ni2MoPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.67
_cell_length_b   2.67
_cell_length_c   7.45
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   92.39
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ni2MoPd
_chemical_formula_sum   'Ni2 Mo1 Pd1'
_cell_volume   53.17
_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  0.85  0.0  0.82  1.0
  Ni  Ni2  1  0.85  0.0  0.63  1.0
  Mo  Mo0  1  0.0  0.0  0.0  1.0
  Pd  Pd3  1  0.0  0.0  0.72  1.0

data_Ni2MoPd
_symmetry_space_group_name_H-M   Pm
_cell_length_a   2.67
_cell_length_b   2.67
_cell_length_c   7.45
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Ni2MoPd
_chemical_formula_sum   'Ni2 Mo1 Pd1'
_cell_volume   53.22
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.85  0.0  0.63  1.0
  Ni  Ni1  1  0.85  0.0  0.82  1.0
  Mo  Mo2  1  0.0  0.0  0.0  1.0
  Pd  Pd3  1  0.0  0.0  0.72  1.0

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