data_Nb2PPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.86
_cell_length_b   3.54
_cell_length_c   6.48
_cell_angle_alpha   90.0
_cell_angle_beta   99.32
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2PPd
_chemical_formula_sum   'Nb2 P1 Pd1'
_cell_volume   64.64
_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  0.91  0.77  0.95  1.0
  Nb  Nb1  1  0.89  0.77  0.45  1.0
  P  P2  1  0.0  0.0  0.0  1.0
  Pd  Pd3  1  0.48  0.0  0.2  1.0

data_Nb2PPd
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.86
_cell_length_b   3.54
_cell_length_c   6.48
_cell_angle_alpha   90.0
_cell_angle_beta   99.32
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2PPd
_chemical_formula_sum   'Nb2 P1 Pd1'
_cell_volume   64.64
_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  0.89  0.77  0.45  1.0
  Nb  Nb1  1  0.91  0.77  0.95  1.0
  P  P2  1  0.0  0.0  0.0  1.0
  Pd  Pd3  1  0.48  0.0  0.2  1.0

Nb Nb P Pd
Nb Nb P Pd 0 2 + + + 1 3 o + o 2 3 o o o 2 3 - o o 
Nb2PdP crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one Nb2PdP cluster. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a single-bond geometry to one P(1) atom. The Nb(1)-P(1) bond length is 0.90 Å. In the second Nb site, Nb(2) is bonded in a distorted single-bond geometry to one Pd(1) atom. The Nb(2)-Pd(1) bond length is 2.02 Å. Pd(1) is bonded in a 2-coordinate geometry to one Nb(2) and one P(1) atom. The Pd(1)-P(1) bond length is 1.70 Å. P(1) is bonded in a single-bond geometry to one Nb(1) and one Pd(1) atom.