data_NiGeSb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.48
_cell_length_b   4.48
_cell_length_c   4.48
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiGeSb
_chemical_formula_sum   'Ni1 Ge1 Sb1'
_cell_volume   63.71
_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  0.0  0.0  0.0  1.0
  Ge  Ge0  1  0.17  0.17  0.17  1.0
  Sb  Sb2  1  0.76  0.76  0.76  1.0

data_NiGeSb
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.48
_cell_length_b   4.48
_cell_length_c   10.98
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   NiGeSb
_chemical_formula_sum   'Ni3 Ge3 Sb3'
_cell_volume   191.14
_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  0.0  1.0
  Ge  Ge1  3  0.0  0.0  0.83  1.0
  Sb  Sb2  3  0.0  0.0  0.24  1.0

Ni Ge Sb
Ni Ge Sb 0 1 o o o 0 2 - o - 0 2 o - - 0 2 - - o 0 2 - - - 1 2 o - - 1 2 - o - 1 2 - - o 
NiGeSb is half-Heusler structured and crystallizes in the trigonal R3m space group. Ni(1) is bonded in a distorted single-bond geometry to one Ge(1) and four equivalent Sb(1) atoms. The Ni(1)-Ge(1) bond length is 1.87 Å. There is one shorter (2.69 Å) and three longer (2.76 Å) Ni(1)-Sb(1) bond lengths. Ge(1) is bonded in a single-bond geometry to one Ni(1) and three equivalent Sb(1) atoms. All Ge(1)-Sb(1) bond lengths are 2.74 Å. Sb(1) is bonded in a 7-coordinate geometry to four equivalent Ni(1) and three equivalent Ge(1) atoms.