data_NbZnTe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.62
_cell_length_b   4.62
_cell_length_c   4.62
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbZnTe
_chemical_formula_sum   'Nb1 Zn1 Te1'
_cell_volume   69.59
_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  0.63  0.63  0.63  1.0
  Zn  Zn2  1  0.0  0.0  0.0  1.0
  Te  Te1  1  0.26  0.26  0.26  1.0

data_NbZnTe
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.62
_cell_length_b   4.62
_cell_length_c   11.31
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   NbZnTe
_chemical_formula_sum   'Nb3 Zn3 Te3'
_cell_volume   208.78
_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  0.37  1.0
  Zn  Zn1  3  0.0  0.0  -0.0  1.0
  Te  Te2  3  0.0  0.0  0.74  1.0

Nb Zn Te
Nb Zn Te 0 2 o o + 0 2 o + o 0 2 + o o 0 1 o + + 0 1 + o + 0 1 + + o 1 2 - o o 1 2 o - o 1 2 o o - 1 2 o o o 
NbZnTe crystallizes in the trigonal R3m space group. Nb(1) is bonded in a hexagonal planar geometry to three equivalent Zn(1) and three equivalent Te(1) atoms. All Nb(1)-Zn(1) bond lengths are 2.69 Å. All Nb(1)-Te(1) bond lengths are 2.69 Å. Zn(1) is bonded to three equivalent Nb(1) and four equivalent Te(1) atoms to form distorted ZnNb3Te4 hexagonal pyramids that share corners with three equivalent Te(1)Nb3Zn4 hexagonal pyramids, corners with six equivalent Zn(1)Nb3Te4 hexagonal pyramids, edges with three equivalent Te(1)Nb3Zn4 hexagonal pyramids, and edges with six equivalent Zn(1)Nb3Te4 hexagonal pyramids. There are three shorter (2.78 Å) and one longer (2.99 Å) Zn(1)-Te(1) bond length. Te(1) is bonded to three equivalent Nb(1) and four equivalent Zn(1) atoms to form TeNb3Zn4 hexagonal pyramids that share corners with three equivalent Zn(1)Nb3Te4 hexagonal pyramids, corners with six equivalent Te(1)Nb3Zn4 hexagonal pyramids, edges with three equivalent Zn(1)Nb3Te4 hexagonal pyramids, and edges with six equivalent Te(1)Nb3Zn4 hexagonal pyramids.