data_Fe3Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.82
_cell_length_b   7.82
_cell_length_c   7.82
_cell_angle_alpha   152.19
_cell_angle_beta   152.19
_cell_angle_gamma   39.74
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe3Pd
_chemical_formula_sum   'Fe6 Pd2'
_cell_volume   103.98
_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  0.88  0.0  1.0
  Fe  Fe1  1  0.88  0.0  0.0  1.0
  Fe  Fe2  1  0.0  0.88  0.68  1.0
  Fe  Fe3  1  0.88  0.0  0.68  1.0
  Fe  Fe4  1  0.0  0.0  0.8  1.0
  Fe  Fe5  1  0.0  0.0  0.91  1.0
  Pd  Pd6  1  0.0  0.0  0.52  1.0
  Pd  Pd7  1  0.0  0.0  0.2  1.0

data_Fe3Pd
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.32
_cell_length_b   5.32
_cell_length_c   7.82
_cell_angle_alpha   90.0
_cell_angle_beta   109.87
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Fe3Pd
_chemical_formula_sum   'Fe12 Pd4'
_cell_volume   207.97
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  4  0.06  0.94  0.12  1.0
  Fe  Fe1  4  0.24  0.44  0.8  1.0
  Fe  Fe2  2  0.3  0.5  0.8  1.0
  Fe  Fe3  2  0.41  0.5  0.91  1.0
  Pd  Pd4  2  0.02  0.5  0.52  1.0
  Pd  Pd5  2  0.2  0.0  0.2  1.0

Fe Fe Fe Fe Fe Fe Pd Pd
Fe3Pd is Indium-like structured and crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two Fe3Pd clusters. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 2-coordinate geometry to one Fe(1) and one Pd(2) atom. The Fe(1)-Fe(1) bond length is 0.64 Å. The Fe(1)-Pd(2) bond length is 0.82 Å. In the second Fe site, Fe(2) is bonded in a single-bond geometry to one Fe(3) and one Pd(1) atom. The Fe(2)-Fe(3) bond length is 0.46 Å. The Fe(2)-Pd(1) bond length is 2.13 Å. In the third Fe site, Fe(3) is bonded in a distorted trigonal non-coplanar geometry to one Fe(4) and two equivalent Fe(2) atoms. The Fe(3)-Fe(4) bond length is 0.84 Å. In the fourth Fe site, Fe(4) is bonded in a distorted single-bond geometry to one Fe(3) atom. There are two inequivalent Pd sites. In the first Pd site, Pd(1) is bonded in a 3-coordinate geometry to two equivalent Fe(2) and one Pd(2) atom. The Pd(1)-Pd(2) bond length is 2.52 Å. In the second Pd site, Pd(2) is bonded in a 2-coordinate geometry to two equivalent Fe(1) and one Pd(1) atom.