data_NbBiTe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.66
_cell_length_b   3.66
_cell_length_c   7.65
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbBiTe2
_chemical_formula_sum   'Nb1 Bi1 Te2'
_cell_volume   102.38
_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  Nb1  1  0.0  0.0  0.97  1.0
  Bi  Bi0  1  0.83  0.83  0.06  1.0
  Te  Te2  1  0.83  0.83  0.26  1.0
  Te  Te3  1  0.0  0.0  0.82  1.0

data_NbBiTe2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.17
_cell_length_b   5.17
_cell_length_c   7.65
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NbBiTe2
_chemical_formula_sum   'Nb2 Bi2 Te4'
_cell_volume   204.76
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.97  1.0
  Bi  Bi1  2  0.33  0.5  0.06  1.0
  Te  Te2  2  0.0  0.0  0.82  1.0
  Te  Te3  2  0.33  0.5  0.26  1.0

Nb Bi Te Te
Nb Bi Te Te 0 1 - - + 0 3 o o o 1 2 o o o 
NbBiTe2 crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two NbBiTe2 clusters. Nb(1) is bonded in a bent 120 degrees geometry to one Bi(1) and one Te(2) atom. The Nb(1)-Bi(1) bond length is 1.11 Å. The Nb(1)-Te(2) bond length is 1.16 Å. Bi(1) is bonded in a distorted single-bond geometry to one Nb(1) and one Te(1) atom. The Bi(1)-Te(1) bond length is 1.53 Å. There are two inequivalent Te sites. In the first Te site, Te(1) is bonded in a single-bond geometry to one Bi(1) atom. In the second Te site, Te(2) is bonded in a single-bond geometry to one Nb(1) atom.