data_NbNiSb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.43
_cell_length_b   4.43
_cell_length_c   4.43
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbNiSb
_chemical_formula_sum   'Nb1 Ni1 Sb1'
_cell_volume   61.61
_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  0.7  0.7  0.7  1.0
  Ni  Ni1  1  0.0  0.0  0.0  1.0
  Sb  Sb2  1  0.13  0.13  0.13  1.0

data_NbNiSb
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.43
_cell_length_b   4.43
_cell_length_c   10.86
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   NbNiSb
_chemical_formula_sum   'Nb3 Ni3 Sb3'
_cell_volume   184.82
_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  0.3  1.0
  Ni  Ni1  3  0.0  0.0  -0.0  1.0
  Sb  Sb2  3  0.0  0.0  0.87  1.0

Nb Ni Sb
Nb Ni Sb 0 2 o + + 0 2 + o + 0 2 + + o 0 1 o + + 0 1 + o + 0 1 + + o 1 2 o o o 
NbNiSb is half-Heusler structured and crystallizes in the trigonal R3m space group. Nb(1) is bonded in a 10-coordinate geometry to four equivalent Ni(1) and six equivalent Sb(1) atoms. There are three shorter (2.59 Å) and one longer (3.23 Å) Nb(1)-Ni(1) bond length. There are three shorter (2.78 Å) and three longer (3.61 Å) Nb(1)-Sb(1) bond lengths. Ni(1) is bonded in a distorted single-bond geometry to four equivalent Nb(1) and one Sb(1) atom. The Ni(1)-Sb(1) bond length is 1.46 Å. Sb(1) is bonded in a single-bond geometry to six equivalent Nb(1) and one Ni(1) atom.