data_Ni2BPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.36
_cell_length_b   4.36
_cell_length_c   4.36
_cell_angle_alpha   132.93
_cell_angle_beta   132.93
_cell_angle_gamma   68.76
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ni2BPd
_chemical_formula_sum   'Ni2 B1 Pd1'
_cell_volume   43.74
_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
  Ni  Ni1  1  0.74  0.0  0.8  1.0
  Ni  Ni2  1  0.0  0.74  0.8  1.0
  B  B0  1  0.0  0.0  0.0  1.0
  Pd  Pd3  1  0.0  0.0  0.6  1.0

data_Ni2BPd
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.93
_cell_length_b   4.93
_cell_length_c   4.36
_cell_angle_alpha   90.0
_cell_angle_beta   124.38
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ni2BPd
_chemical_formula_sum   'Ni4 B2 Pd2'
_cell_volume   87.47
_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
  Ni  Ni0  4  0.07  0.13  0.94  1.0
  B  B1  2  0.0  0.0  0.0  1.0
  Pd  Pd2  2  0.4  0.0  0.4  1.0

Ni Ni B Pd
PdNi2B crystallizes in the monoclinic Cm space group. Pd(1) is bonded in a 6-coordinate geometry to four equivalent Ni(1) and two equivalent B(1) atoms. There are two shorter (1.83 Å) and two longer (2.72 Å) Pd(1)-Ni(1) bond lengths. There is one shorter (1.74 Å) and one longer (2.62 Å) Pd(1)-B(1) bond length. Ni(1) is bonded in a single-bond geometry to two equivalent Pd(1) and one B(1) atom. The Ni(1)-B(1) bond length is 0.83 Å. B(1) is bonded in a water-like geometry to two equivalent Pd(1) and two equivalent Ni(1) atoms.