data_NbNi4Sn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.86
_cell_length_b   4.86
_cell_length_c   4.86
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbNi4Sn
_chemical_formula_sum   'Nb1 Ni4 Sn1'
_cell_volume   81.19
_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  0.57  0.3  0.57  1.0
  Ni  Ni2  1  0.3  0.57  0.57  1.0
  Ni  Ni3  1  0.3  0.3  0.3  1.0
  Ni  Ni4  1  0.57  0.57  0.3  1.0
  Sn  Sn5  1  0.72  0.72  0.72  1.0

data_NbNi4Sn
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.86
_cell_length_b   4.86
_cell_length_c   11.91
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   NbNi4Sn
_chemical_formula_sum   'Nb3 Ni12 Sn3'
_cell_volume   243.58
_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  0.52  1.0
  Ni  Ni2  3  0.0  0.0  0.7  1.0
  Sn  Sn3  3  0.0  0.0  0.28  1.0

Nb Ni Ni Ni Ni Sn
Nb Ni Ni Ni Ni Sn 0 4 - - o 0 4 - o o 0 4 o - o 0 5 - - - 0 5 - - o 0 5 - o - 0 5 o - - 0 1 - o - 0 1 - o o 0 1 o o - 0 3 - o o 0 3 o - o 0 3 o o - 0 2 o - - 0 2 o - o 0 2 o o - 1 2 o o o 1 4 o o o 1 3 o o o 1 5 o o o 1 5 o - o 2 4 o o o 2 3 o o o 2 5 o o o 2 5 - o o 3 4 o o o 3 5 o o - 3 5 o - o 3 5 - o o 4 5 o o o 4 5 o o - 
NbNi4Sn crystallizes in the trigonal R3m space group. Nb(1) is bonded in a 9-coordinate geometry to three equivalent Ni(1), three equivalent Ni(2), and three equivalent Sn(1) atoms. All Nb(1)-Ni(1) bond lengths are 3.00 Å. All Nb(1)-Ni(2) bond lengths are 2.83 Å. All Nb(1)-Sn(1) bond lengths are 2.87 Å. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 2-coordinate geometry to one Nb(1), one Ni(2), two equivalent Ni(1), and one Sn(1) atom. The Ni(1)-Ni(2) bond length is 2.28 Å. Both Ni(1)-Ni(1) bond lengths are 1.32 Å. The Ni(1)-Sn(1) bond length is 2.35 Å. In the second Ni site, Ni(2) is bonded in a 6-coordinate geometry to three equivalent Nb(1) and three equivalent Ni(1) atoms. Sn(1) is bonded in a 6-coordinate geometry to three equivalent Nb(1) and three equivalent Ni(1) atoms.