data_Nb2SbTe
_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   Nb2SbTe
_chemical_formula_sum   'Nb2 Sb1 Te1'
_cell_volume   80.01
_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  0.13  0.13  0.13  1.0
  Nb  Nb1  1  0.71  0.71  0.71  1.0
  Sb  Sb2  1  0.0  0.0  0.0  1.0
  Te  Te3  1  0.42  0.42  0.42  1.0

data_Nb2SbTe
_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   Nb2SbTe
_chemical_formula_sum   'Nb6 Sb3 Te3'
_cell_volume   240.02
_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  0.29  1.0
  Nb  Nb1  3  0.0  0.0  0.87  1.0
  Sb  Sb2  3  0.0  0.0  0.0  1.0
  Te  Te3  3  0.0  0.0  0.58  1.0

Nb Nb Sb Te
Nb Nb Sb Te 0 2 o o o 0 1 o - - 0 1 - o - 0 1 - - o 0 3 o o - 0 3 o - o 0 3 - o o 1 3 o o + 1 3 o + o 1 3 + o o 1 2 o + + 1 2 + o + 1 2 + + o 2 3 o o - 2 3 o - o 2 3 - o o 
Nb2SbTe is Heusler structured and crystallizes in the trigonal R3m space group. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a single-bond geometry to one Sb(1) and four equivalent Te(1) atoms. The Nb(1)-Sb(1) bond length is 1.54 Å. There are three shorter (2.84 Å) and one longer (3.44 Å) Nb(1)-Te(1) bond length. In the second Nb site, Nb(2) is bonded in a 8-coordinate geometry to four equivalent Sb(1) and four equivalent Te(1) atoms. There are three shorter (2.84 Å) and one longer (3.44 Å) Nb(2)-Sb(1) bond length. There are three shorter (2.84 Å) and one longer (3.44 Å) Nb(2)-Te(1) bond length. Sb(1) is bonded in a single-bond geometry to one Nb(1), four equivalent Nb(2), and three equivalent Te(1) atoms. All Sb(1)-Te(1) bond lengths are 2.98 Å. Te(1) is bonded in a 11-coordinate geometry to four equivalent Nb(1), four equivalent Nb(2), and three equivalent Sb(1) atoms.