data_Nb2PdSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.68
_cell_length_b   4.68
_cell_length_c   3.06
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   91.84
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2PdSe
_chemical_formula_sum   'Nb2 Pd1 Se1'
_cell_volume   66.95
_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
  Nb  Nb0  1  0.63  0.32  0.53  1.0
  Nb  Nb1  1  0.63  0.68  0.53  1.0
  Pd  Pd2  1  0.25  0.0  0.0  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

data_Nb2PdSe
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.06
_cell_length_b   4.68
_cell_length_c   4.68
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Nb2PdSe
_chemical_formula_sum   'Nb2 Pd1 Se1'
_cell_volume   66.99
_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
  Nb  Nb0  2  0.53  0.32  0.63  1.0
  Pd  Pd1  1  -0.0  0.0  0.25  1.0
  Se  Se2  1  0.0  0.0  0.0  1.0

Nb Nb Pd Se
Nb Nb Pd Se 0 1 o o o 2 3 o o o 
Nb2PdSe crystallizes in the monoclinic Pm space group. Nb(1) is bonded in a 5-coordinate geometry to one Nb(1), two equivalent Pd(1), and two equivalent Se(1) atoms. The Nb(1)-Nb(1) bond length is 1.68 Å. There is one shorter (2.71 Å) and one longer (2.82 Å) Nb(1)-Pd(1) bond length. There is one shorter (2.71 Å) and one longer (2.82 Å) Nb(1)-Se(1) bond length. Pd(1) is bonded in a distorted single-bond geometry to four equivalent Nb(1) and one Se(1) atom. The Pd(1)-Se(1) bond length is 1.18 Å. Se(1) is bonded in a distorted single-bond geometry to four equivalent Nb(1) and one Pd(1) atom.