data_NbInTe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.49
_cell_length_b   3.49
_cell_length_c   9.04
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbInTe2
_chemical_formula_sum   'Nb1 In1 Te2'
_cell_volume   109.89
_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  0.0  1.0
  In  In0  1  0.0  0.0  0.52  1.0
  Te  Te2  1  0.74  0.74  0.66  1.0
  Te  Te3  1  0.74  0.74  0.37  1.0

data_NbInTe2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.93
_cell_length_b   4.93
_cell_length_c   9.04
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NbInTe2
_chemical_formula_sum   'Nb2 In2 Te4'
_cell_volume   219.77
_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  0.0  1.0
  In  In1  2  0.0  0.0  0.52  1.0
  Te  Te2  2  0.24  0.5  0.37  1.0
  Te  Te3  2  0.24  0.5  0.66  1.0

Nb In Te Te
Nb In Te Te 0 2 - - - 0 2 - o - 0 2 o - - 0 3 - - o 0 0 + o o 0 0 o + o 1 3 - - o 1 2 - - o 
NbInTe2 crystallizes in the monoclinic Cm space group. Nb(1) is bonded in a 6-coordinate geometry to four equivalent Nb(1), one Te(1), and one Te(2) atom. All Nb(1)-Nb(1) bond lengths are 3.49 Å. The Nb(1)-Te(1) bond length is 3.30 Å. The Nb(1)-Te(2) bond length is 3.61 Å. In(1) is bonded in an L-shaped geometry to one Te(1) and one Te(2) atom. The In(1)-Te(1) bond length is 1.81 Å. The In(1)-Te(2) bond length is 1.81 Å. There are two inequivalent Te sites. In the first Te site, Te(1) is bonded in a distorted single-bond geometry to one Nb(1) and one In(1) atom. In the second Te site, Te(2) is bonded in a single-bond geometry to one Nb(1) and one In(1) atom.