data_NbNi4Sb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.84
_cell_length_b   4.84
_cell_length_c   4.84
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbNi4Sb
_chemical_formula_sum   'Nb1 Ni4 Sb1'
_cell_volume   80.04
_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  0.0  0.0  0.0  1.0
  Ni  Ni1  1  0.56  0.28  0.56  1.0
  Ni  Ni2  1  0.28  0.56  0.56  1.0
  Ni  Ni3  1  0.28  0.28  0.28  1.0
  Ni  Ni4  1  0.56  0.56  0.28  1.0
  Sb  Sb5  1  0.71  0.71  0.71  1.0

data_NbNi4Sb
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.84
_cell_length_b   4.84
_cell_length_c   11.85
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   NbNi4Sb
_chemical_formula_sum   'Nb3 Ni12 Sb3'
_cell_volume   240.11
_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
  Ni  Ni1  9  0.18  0.09  0.53  1.0
  Ni  Ni2  3  0.0  0.0  0.72  1.0
  Sb  Sb3  3  0.0  0.0  0.29  1.0

Nb Ni Ni Ni Ni Sb
NbNi4Sb crystallizes in the trigonal R3m space group. Nb(1) is bonded in a 17-coordinate geometry to four equivalent Ni(2), nine equivalent Ni(1), and four equivalent Sb(1) atoms. There are three shorter (2.86 Å) and one longer (3.35 Å) Nb(1)-Ni(2) bond length. There are six shorter (2.95 Å) and three longer (3.12 Å) Nb(1)-Ni(1) bond lengths. There are three shorter (2.84 Å) and one longer (3.43 Å) Nb(1)-Sb(1) bond length. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 3-coordinate geometry to three equivalent Nb(1), two equivalent Ni(1), three equivalent Ni(2), and one Sb(1) atom. Both Ni(1)-Ni(1) bond lengths are 1.33 Å. There is one shorter (2.31 Å) and two longer (3.06 Å) Ni(1)-Ni(2) bond lengths. The Ni(1)-Sb(1) bond length is 2.28 Å. In the second Ni site, Ni(2) is bonded in a 16-coordinate geometry to four equivalent Nb(1), nine equivalent Ni(1), and three equivalent Sb(1) atoms. All Ni(2)-Sb(1) bond lengths are 3.01 Å. Sb(1) is bonded in a 6-coordinate geometry to four equivalent Nb(1), three equivalent Ni(1), and three equivalent Ni(2) atoms.