data_Pd3Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.06
_cell_length_b   3.06
_cell_length_c   8.19
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pd3Se
_chemical_formula_sum   'Pd3 Se1'
_cell_volume   66.37
_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
  Pd  Pd0  1  1.0  0.77  0.94  1.0
  Pd  Pd1  1  1.0  0.77  0.25  1.0
  Pd  Pd2  1  0.0  0.0  0.1  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

data_Pd3Se
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.06
_cell_length_b   5.3
_cell_length_c   8.19
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Pd3Se
_chemical_formula_sum   'Pd6 Se2'
_cell_volume   132.73
_cell_formula_units_Z   2
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
  Pd  Pd0  2  0.0  0.0  0.1  1.0
  Pd  Pd1  2  0.27  0.5  0.25  1.0
  Pd  Pd2  2  0.27  0.5  0.94  1.0
  Se  Se3  2  0.0  0.0  0.0  1.0

Pd Pd Pd Se
Pd3Se crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two Pd3Se clusters. There are three inequivalent Pd sites. In the first Pd site, Pd(1) is bonded in a single-bond geometry to one Se(1) atom. The Pd(1)-Se(1) bond length is 0.86 Å. In the second Pd site, Pd(2) is bonded in a single-bond geometry to one Pd(3) atom. The Pd(2)-Pd(3) bond length is 1.46 Å. In the third Pd site, Pd(3) is bonded in a single-bond geometry to one Pd(2) and one Se(1) atom. The Pd(3)-Se(1) bond length is 0.80 Å. Se(1) is bonded in a bent 120 degrees geometry to one Pd(1) and one Pd(3) atom.