data_NaNbTe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.8
_cell_length_b   4.8
_cell_length_c   4.8
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaNbTe
_chemical_formula_sum   'Na1 Nb1 Te1'
_cell_volume   78.26
_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
  Na  Na0  1  0.0  0.0  0.0  1.0
  Nb  Nb1  1  0.7  0.7  0.7  1.0
  Te  Te2  1  0.4  0.4  0.4  1.0

data_NaNbTe
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.8
_cell_length_b   4.8
_cell_length_c   11.76
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   NaNbTe
_chemical_formula_sum   'Na3 Nb3 Te3'
_cell_volume   234.79
_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
  Na  Na0  3  0.0  0.0  0.0  1.0
  Nb  Nb1  3  0.0  0.0  0.3  1.0
  Te  Te2  3  0.0  0.0  0.6  1.0

Na Nb Te
Na Nb Te 0 1 - - o 0 1 - o - 0 1 o - - 0 2 - o o 0 2 o - o 0 2 o o - 1 2 o o + 1 2 o + o 1 2 + o o 
NaNbTe is half-Heusler structured and crystallizes in the trigonal R3m space group. Na(1) is bonded to four equivalent Nb(1) and three equivalent Te(1) atoms to form distorted NaNb4Te3 hexagonal pyramids that share corners with six equivalent Nb(1)Na4Te4 hexagonal bipyramids, corners with four equivalent Te(1)Na3Nb4 hexagonal pyramids, corners with six equivalent Na(1)Nb4Te3 hexagonal pyramids, edges with three equivalent Nb(1)Na4Te4 hexagonal bipyramids, edges with six equivalent Na(1)Nb4Te3 hexagonal pyramids, and edges with six equivalent Te(1)Na3Nb4 hexagonal pyramids. There are three shorter (2.80 Å) and one longer (3.56 Å) Na(1)-Nb(1) bond length. All Na(1)-Te(1) bond lengths are 2.87 Å. Nb(1) is bonded to four equivalent Na(1) and four equivalent Te(1) atoms to form distorted NbNa4Te4 hexagonal bipyramids that share corners with six equivalent Na(1)Nb4Te3 hexagonal pyramids, corners with six equivalent Te(1)Na3Nb4 hexagonal pyramids, edges with twelve equivalent Nb(1)Na4Te4 hexagonal bipyramids, edges with three equivalent Na(1)Nb4Te3 hexagonal pyramids, and edges with three equivalent Te(1)Na3Nb4 hexagonal pyramids. There are three shorter (2.80 Å) and one longer (3.56 Å) Nb(1)-Te(1) bond length. Te(1) is bonded to three equivalent Na(1) and four equivalent Nb(1) atoms to form distorted TeNa3Nb4 hexagonal pyramids that share corners with six equivalent Nb(1)Na4Te4 hexagonal bipyramids, corners with four equivalent Na(1)Nb4Te3 hexagonal pyramids, corners with six equivalent Te(1)Na3Nb4 hexagonal pyramids, edges with three equivalent Nb(1)Na4Te4 hexagonal bipyramids, edges with six equivalent Na(1)Nb4Te3 hexagonal pyramids, and edges with six equivalent Te(1)Na3Nb4 hexagonal pyramids.