data_Fe2Pd3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.59
_cell_length_b   5.59
_cell_length_c   5.59
_cell_angle_alpha   72.41
_cell_angle_beta   72.41
_cell_angle_gamma   72.41
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe2Pd3
_chemical_formula_sum   'Fe4 Pd6'
_cell_volume   154.16
_cell_formula_units_Z   2
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  0.1  1.0
  Fe  Fe1  1  0.0  0.0  0.29  1.0
  Fe  Fe2  1  0.0  0.0  0.97  1.0
  Fe  Fe3  1  0.0  0.0  0.16  1.0
  Pd  Pd4  1  0.58  0.91  0.15  1.0
  Pd  Pd5  1  0.86  0.68  0.15  1.0
  Pd  Pd6  1  0.56  0.42  0.15  1.0
  Pd  Pd7  1  0.44  0.58  0.11  1.0
  Pd  Pd8  1  0.14  0.32  0.11  1.0
  Pd  Pd9  1  0.42  0.09  0.11  1.0

data_Fe2Pd3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   5.59
_cell_length_b   5.59
_cell_length_c   5.59
_cell_angle_alpha   72.41
_cell_angle_beta   72.41
_cell_angle_gamma   72.41
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Fe2Pd3
_chemical_formula_sum   'Fe4 Pd6'
_cell_volume   154.16
_cell_formula_units_Z   2
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
  Fe  Fe0  2  0.0  0.0  0.34  1.0
  Fe  Fe1  2  0.0  0.0  0.47  1.0
  Pd  Pd2  2  0.09  0.42  0.48  1.0
  Pd  Pd3  2  0.32  0.14  0.48  1.0
  Pd  Pd4  2  0.42  0.56  0.52  1.0

Fe Fe Fe Fe Pd Pd Pd Pd Pd Pd
Fe Fe Fe Fe Pd Pd Pd Pd Pd Pd 0 3 o o o 0 2 o o - 0 5 - - o 0 8 o o o 1 3 o o o 1 8 o o o 2 5 - - + 3 5 - - o 3 8 o o o 4 9 o + o 4 5 o o o 5 8 + o o 6 7 o o o 8 9 o o o 