data_Ni2BPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.94
_cell_length_b   3.94
_cell_length_c   3.94
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ni2BPd
_chemical_formula_sum   'Ni2 B1 Pd1'
_cell_volume   43.35
_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  0.79  0.79  0.79  1.0
  Ni  Ni2  1  0.39  0.39  0.39  1.0
  B  B0  1  0.0  0.0  0.0  1.0
  Pd  Pd3  1  0.18  0.18  0.18  1.0

data_Ni2BPd
_symmetry_space_group_name_H-M   R3m
_cell_length_a   3.94
_cell_length_b   3.94
_cell_length_c   9.66
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Ni2BPd
_chemical_formula_sum   'Ni6 B3 Pd3'
_cell_volume   130.05
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  3  0.0  0.0  0.21  1.0
  Ni  Ni1  3  0.0  0.0  0.61  1.0
  B  B2  3  0.0  0.0  0.0  1.0
  Pd  Pd3  3  0.0  0.0  0.82  1.0

Ni Ni B Pd
Ni Ni B Pd 0 2 + o + 0 2 o + + 0 2 + + o 0 2 + + + 0 1 o o + 0 1 o + o 0 1 + o o 0 3 o + + 0 3 + o + 0 3 + + o 1 3 o o o 1 3 o o + 1 3 + o o 1 3 o + o 1 2 o o + 1 2 o + o 1 2 + o o 2 3 o o o 
PdNi2B crystallizes in the trigonal R3m space group. Pd(1) is bonded in a 2-coordinate geometry to three equivalent Ni(1), four equivalent Ni(2), and one B(1) atom. All Pd(1)-Ni(1) bond lengths are 2.35 Å. There is one shorter (2.05 Å) and three longer (2.56 Å) Pd(1)-Ni(2) bond lengths. The Pd(1)-B(1) bond length is 1.76 Å. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 10-coordinate geometry to three equivalent Pd(1), three equivalent Ni(2), and four equivalent B(1) atoms. All Ni(1)-Ni(2) bond lengths are 2.35 Å. There is one shorter (2.05 Å) and three longer (2.56 Å) Ni(1)-B(1) bond lengths. In the second Ni site, Ni(2) is bonded in a 10-coordinate geometry to four equivalent Pd(1), three equivalent Ni(1), and three equivalent B(1) atoms. All Ni(2)-B(1) bond lengths are 2.35 Å. B(1) is bonded in a 2-coordinate geometry to one Pd(1), three equivalent Ni(2), and four equivalent Ni(1) atoms.