data_Ni2BPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.12
_cell_length_b   2.86
_cell_length_c   4.38
_cell_angle_alpha   90.0
_cell_angle_beta   116.56
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ni2BPd
_chemical_formula_sum   'Ni2 B1 Pd1'
_cell_volume   46.13
_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  0.08  0.43  0.19  1.0
  Ni  Ni2  1  0.08  0.43  0.73  1.0
  B  B0  1  0.0  0.0  0.0  1.0
  Pd  Pd3  1  0.02  0.0  0.96  1.0

data_Ni2BPd
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.86
_cell_length_b   4.12
_cell_length_c   4.38
_cell_angle_alpha   116.56
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ni2BPd
_chemical_formula_sum   'Ni2 B1 Pd1'
_cell_volume   46.13
_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  0.57  0.92  0.81  1.0
  Ni  Ni1  1  0.57  0.92  0.27  1.0
  B  B2  1  0.0  0.0  0.0  1.0
  Pd  Pd3  1  0.0  0.98  0.04  1.0

Ni Ni B Pd
Ni Ni B Pd 0 2 o o o 0 3 o o - 0 1 o o - 1 2 o o + 1 2 o + + 1 3 o o o 1 3 o + o 2 3 o o - 