data_NbB2Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.14
_cell_length_b   3.15
_cell_length_c   4.91
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbB2Pd
_chemical_formula_sum   'Nb1 B2 Pd1'
_cell_volume   48.56
_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  Nb2  1  0.0  0.0  0.0  1.0
  B  B0  1  0.57  0.58  0.05  1.0
  B  B1  1  0.57  0.58  0.85  1.0
  Pd  Pd3  1  0.0  0.58  0.45  1.0

data_NbB2Pd
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.14
_cell_length_b   3.15
_cell_length_c   4.91
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbB2Pd
_chemical_formula_sum   'Nb1 B2 Pd1'
_cell_volume   48.56
_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  0.0  0.0  0.0  1.0
  B  B1  1  0.57  0.58  0.05  1.0
  B  B2  1  0.57  0.58  0.85  1.0
  Pd  Pd3  1  0.0  0.58  0.45  1.0

Nb B B Pd
Nb B B Pd 0 2 - - - 0 2 - o - 0 2 o - - 0 1 - - o 0 1 - o o 0 1 o - o 0 3 o o o 0 3 o - o 0 3 o - - 1 2 o o - 1 3 + o o 1 3 o o o 2 3 + o o 2 3 o o o 
NbPdB2 crystallizes in the triclinic P1 space group. Nb(1) is bonded in a 4-coordinate geometry to two equivalent Pd(1), one B(2), and three equivalent B(1) atoms. There is one shorter (2.59 Å) and one longer (2.87 Å) Nb(1)-Pd(1) bond length. The Nb(1)-B(2) bond length is 2.03 Å. There are a spread of Nb(1)-B(1) bond distances ranging from 1.92-2.28 Å. Pd(1) is bonded in a 6-coordinate geometry to two equivalent Nb(1), two equivalent B(1), and two equivalent B(2) atoms. There is one shorter (2.38 Å) and one longer (2.66 Å) Pd(1)-B(1) bond length. There is one shorter (2.38 Å) and one longer (2.66 Å) Pd(1)-B(2) bond length. There are two inequivalent B sites. In the first B site, B(1) is bonded in a 1-coordinate geometry to three equivalent Nb(1), two equivalent Pd(1), and one B(2) atom. The B(1)-B(2) bond length is 0.97 Å. In the second B site, B(2) is bonded in a distorted single-bond geometry to one Nb(1), two equivalent Pd(1), and one B(1) atom.