data_NbB4Pd
_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   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbB4Pd
_chemical_formula_sum   'Nb1 B4 Pd1'
_cell_volume   58.66
_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  Nb4  1  0.0  0.0  0.0  1.0
  B  B0  1  0.18  0.18  0.18  1.0
  B  B1  1  0.99  0.18  0.99  1.0
  B  B2  1  0.18  0.99  0.99  1.0
  B  B3  1  0.99  0.99  0.18  1.0
  Pd  Pd5  1  0.63  0.63  0.63  1.0

data_NbB4Pd
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.36
_cell_length_b   4.36
_cell_length_c   10.68
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   NbB4Pd
_chemical_formula_sum   'Nb3 B12 Pd3'
_cell_volume   175.97
_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
  Nb  Nb0  3  0.0  0.0  0.0  1.0
  B  B1  9  0.06  0.12  0.95  1.0
  B  B2  3  0.0  0.0  0.82  1.0
  Pd  Pd3  3  0.0  0.0  0.37  1.0

Nb B B B B Pd
Nb B B B B Pd 0 4 - - o 0 3 o - - 0 2 - o - 0 5 o - - 0 5 - o - 0 5 - - o 1 3 o - - 1 4 - - o 1 2 - o - 1 5 o o - 1 5 o - o 1 5 - o o 2 4 o - + 2 3 + - o 2 5 o o o 3 4 - o + 3 5 o o o 4 5 o o o 
NbPdB4 crystallizes in the trigonal R3m space group. Nb(1) is bonded in a 3-coordinate geometry to three equivalent Pd(1), three equivalent B(1), and three equivalent B(2) atoms. All Nb(1)-Pd(1) bond lengths are 2.56 Å. All Nb(1)-B(1) bond lengths are 3.03 Å. All Nb(1)-B(2) bond lengths are 0.73 Å. Pd(1) is bonded in a 9-coordinate geometry to three equivalent Nb(1), three equivalent B(1), and three equivalent B(2) atoms. All Pd(1)-B(1) bond lengths are 2.81 Å. All Pd(1)-B(2) bond lengths are 2.29 Å. There are two inequivalent B sites. In the first B site, B(1) is bonded in a 9-coordinate geometry to three equivalent Nb(1), three equivalent Pd(1), and three equivalent B(2) atoms. All B(1)-B(2) bond lengths are 1.38 Å. In the second B site, B(2) is bonded in a distorted single-bond geometry to one Nb(1), one Pd(1), and one B(1) atom.