data_TiNbCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.6
_cell_length_b   4.6
_cell_length_c   3.02
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   97.37
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiNbCl2
_chemical_formula_sum   'Ti1 Nb1 Cl2'
_cell_volume   63.43
_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  Nb2  1  0.04  0.0  0.0  1.0
  Cl  Cl0  1  0.52  0.73  0.51  1.0
  Cl  Cl1  1  0.52  0.27  0.51  1.0

data_TiNbCl2
_symmetry_space_group_name_H-M   Pm
_cell_length_a   4.6
_cell_length_b   3.02
_cell_length_c   4.6
_cell_angle_alpha   90.0
_cell_angle_beta   97.37
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   TiNbCl2
_chemical_formula_sum   'Ti1 Nb1 Cl2'
_cell_volume   63.43
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.04  0.0  0.0  1.0
  Cl  Cl2  1  0.52  0.5  0.27  1.0
  Cl  Cl3  1  0.52  0.5  0.73  1.0

Ti Nb Cl Cl
TiNbCl2 crystallizes in the triclinic P1 space group. Ti(1) is bonded in a distorted single-bond geometry to one Nb(1), two equivalent Cl(1), and two equivalent Cl(2) atoms. The Ti(1)-Nb(1) bond length is 0.18 Å. There is one shorter (2.82 Å) and one longer (2.85 Å) Ti(1)-Cl(1) bond length. There is one shorter (3.06 Å) and one longer (3.08 Å) Ti(1)-Cl(2) bond length. Nb(1) is bonded in a distorted single-bond geometry to one Ti(1), two equivalent Cl(1), and two equivalent Cl(2) atoms. There is one shorter (3.06 Å) and one longer (3.08 Å) Nb(1)-Cl(1) bond length. There is one shorter (2.82 Å) and one longer (2.85 Å) Nb(1)-Cl(2) bond length. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a 6-coordinate geometry to two equivalent Ti(1), two equivalent Nb(1), and two equivalent Cl(2) atoms. There is one shorter (2.11 Å) and one longer (2.50 Å) Cl(1)-Cl(2) bond length. In the second Cl site, Cl(2) is bonded in a 6-coordinate geometry to two equivalent Ti(1), two equivalent Nb(1), and two equivalent Cl(1) atoms.