data_TiNbSb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.1
_cell_length_b   5.1
_cell_length_c   3.29
_cell_angle_alpha   99.03
_cell_angle_beta   99.03
_cell_angle_gamma   101.38
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiNbSb2
_chemical_formula_sum   'Ti1 Nb1 Sb2'
_cell_volume   81.13
_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
  Ti  Ti3  1  0.0  0.0  0.0  1.0
  Nb  Nb0  1  0.23  0.0  0.0  1.0
  Sb  Sb1  1  0.21  0.97  0.59  1.0
  Sb  Sb2  1  0.21  0.03  0.59  1.0

data_TiNbSb2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.29
_cell_length_b   5.1
_cell_length_c   5.1
_cell_angle_alpha   101.38
_cell_angle_beta   99.03
_cell_angle_gamma   99.03
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiNbSb2
_chemical_formula_sum   'Ti1 Nb1 Sb2'
_cell_volume   81.13
_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
  Ti  Ti0  1  0.0  0.0  0.0  1.0
  Nb  Nb1  1  -0.0  0.23  0.0  1.0
  Sb  Sb2  1  0.59  0.21  0.97  1.0
  Sb  Sb3  1  0.59  0.21  0.03  1.0

Ti Nb Sb Sb
TiNbSb2 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one TiNbSb2 cluster. Ti(1) is bonded in a distorted single-bond geometry to one Nb(1) atom. The Ti(1)-Nb(1) bond length is 1.17 Å. Nb(1) is bonded in a 2-coordinate geometry to one Ti(1) and one Sb(1) atom. The Nb(1)-Sb(1) bond length is 1.31 Å. There are two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a distorted single-bond geometry to one Nb(1) and one Sb(2) atom. The Sb(1)-Sb(2) bond length is 0.28 Å. In the second Sb site, Sb(2) is bonded in a single-bond geometry to one Sb(1) atom.