data_Fe2PPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.53
_cell_length_b   4.53
_cell_length_c   4.53
_cell_angle_alpha   131.42
_cell_angle_beta   131.42
_cell_angle_gamma   71.14
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe2PPd
_chemical_formula_sum   'Fe2 P1 Pd1'
_cell_volume   51.34
_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
  Fe  Fe0  1  0.0  0.0  0.69  1.0
  Fe  Fe1  1  0.0  0.87  0.84  1.0
  P  P2  1  0.0  0.0  0.0  1.0
  Pd  Pd3  1  0.87  0.0  0.84  1.0

data_Fe2PPd
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.73
_cell_length_b   3.73
_cell_length_c   4.53
_cell_angle_alpha   114.29
_cell_angle_beta   114.29
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe2PPd
_chemical_formula_sum   'Fe2 P1 Pd1'
_cell_volume   51.34
_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
  Fe  Fe0  1  0.02  0.87  0.02  1.0
  Fe  Fe1  1  0.31  0.0  0.31  1.0
  P  P2  1  0.0  0.0  0.0  1.0
  Pd  Pd3  1  0.16  0.0  0.02  1.0

Fe Fe P Pd
Fe Fe P Pd 0 3 - o o 0 1 o - o 0 2 o o + 1 2 o + + 2 3 - o - 