data_NbNiPd2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.83
_cell_length_b   2.83
_cell_length_c   7.45
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbNiPd2
_chemical_formula_sum   'Nb1 Ni1 Pd2'
_cell_volume   59.48
_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  0.41  0.41  0.88  1.0
  Ni  Ni1  1  0.0  0.0  0.57  1.0
  Pd  Pd2  1  0.41  0.41  0.3  1.0
  Pd  Pd3  1  0.0  0.0  0.87  1.0

data_NbNiPd2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.0
_cell_length_b   4.0
_cell_length_c   7.45
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NbNiPd2
_chemical_formula_sum   'Nb2 Ni2 Pd4'
_cell_volume   118.95
_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
  Nb  Nb0  2  0.41  0.0  0.88  1.0
  Ni  Ni1  2  0.0  0.0  0.57  1.0
  Pd  Pd2  2  0.0  0.0  0.87  1.0
  Pd  Pd3  2  0.41  0.0  0.3  1.0

Nb Ni Pd Pd
Nb Ni Pd Pd 0 3 o o o 0 3 o + o 0 3 + o o 0 1 + o o 0 1 o + o 0 1 o o o 0 2 o o + 1 2 - - o 1 2 - o o 1 2 o - o 1 2 o o o 1 1 + o o 1 1 o + o 1 3 o o o 2 2 + o o 2 2 o + o 
NbPd2Ni crystallizes in the monoclinic Cm space group. Nb(1) is bonded in a 4-coordinate geometry to one Pd(1) and four equivalent Pd(2) atoms. The Nb(1)-Pd(1) bond length is 3.16 Å. There are a spread of Nb(1)-Pd(2) bond distances ranging from 1.65-2.35 Å. There are two inequivalent Pd sites. In the first Pd site, Pd(1) is bonded in a 9-coordinate geometry to one Nb(1), four equivalent Pd(1), and four equivalent Ni(1) atoms. All Pd(1)-Pd(1) bond lengths are 2.83 Å. There are a spread of Pd(1)-Ni(1) bond distances ranging from 2.57-3.06 Å. In the second Pd site, Pd(2) is bonded to four equivalent Nb(1) and one Ni(1) atom to form a mixture of distorted corner and edge-sharing PdNb4Ni square pyramids. The Pd(2)-Ni(1) bond length is 2.27 Å. Ni(1) is bonded in a 2-coordinate geometry to one Pd(2) and four equivalent Pd(1) atoms.