data_FePd2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.99
_cell_length_b   3.66
_cell_length_c   5.68
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FePd2Se
_chemical_formula_sum   'Fe1 Pd2 Se1'
_cell_volume   62.27
_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  0.0  1.0
  Pd  Pd1  1  0.5  0.83  0.35  1.0
  Pd  Pd2  1  0.5  0.83  0.33  1.0
  Se  Se3  1  0.0  0.0  0.84  1.0

data_FePd2Se
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.66
_cell_length_b   2.99
_cell_length_c   5.68
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   FePd2Se
_chemical_formula_sum   'Fe1 Pd2 Se1'
_cell_volume   62.27
_cell_formula_units_Z   1
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  1  0.0  0.0  0.0  1.0
  Pd  Pd1  1  0.83  0.5  0.33  1.0
  Pd  Pd2  1  0.83  0.5  0.35  1.0
  Se  Se3  1  0.0  0.0  0.84  1.0

Fe Pd Pd Se
Fe Pd Pd Se 0 3 o o - 1 2 o o o 
(Pd)2FeSe is High Pressure Cadmuum Telluride structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one iron selenide molecule and one Pd cluster. In the Pd cluster, there are two inequivalent Pd sites. In the first Pd site, Pd(1) is bonded in a single-bond geometry to one Pd(2) atom. The Pd(1)-Pd(2) bond length is 0.12 Å. In the second Pd site, Pd(2) is bonded in a distorted single-bond geometry to one Pd(1) atom.