data_Nb2FePd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.79
_cell_length_b   4.79
_cell_length_c   2.86
_cell_angle_alpha   92.54
_cell_angle_beta   92.54
_cell_angle_gamma   108.3
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2FePd
_chemical_formula_sum   'Nb2 Fe1 Pd1'
_cell_volume   62.08
_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
  Nb  Nb1  1  0.29  0.06  0.43  1.0
  Nb  Nb2  1  0.29  0.94  0.43  1.0
  Fe  Fe0  1  0.0  0.0  0.0  1.0
  Pd  Pd3  1  0.8  0.0  0.0  1.0

data_Nb2FePd
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.86
_cell_length_b   4.79
_cell_length_c   4.79
_cell_angle_alpha   108.3
_cell_angle_beta   92.54
_cell_angle_gamma   92.54
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2FePd
_chemical_formula_sum   'Nb2 Fe1 Pd1'
_cell_volume   62.08
_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
  Nb  Nb0  1  0.43  0.29  0.06  1.0
  Nb  Nb1  1  0.43  0.29  0.94  1.0
  Fe  Fe2  1  0.0  0.0  0.0  1.0
  Pd  Pd3  1  0.0  0.8  0.0  1.0

Nb Nb Fe Pd
Nb Nb Fe Pd 0 1 o - o 2 3 - o o 