The material described by CsTi(NbCl3)6 crystallizes in the trigonal P-31c space group. Cs(1) is bonded in a 12-coordinate geometry to six equivalent Cl(1) and six equivalent Cl(3) atoms. Ti(1) is bonded to six equivalent Cl(3) atoms to form TiCl6 octahedra that share corners with six equivalent Nb(1)Cl5 square pyramids. Nb(1) is bonded to one Cl(3), two equivalent Cl(1), and two equivalent Cl(2) atoms to form distorted NbCl5 square pyramids that share  a cornercorner with one Ti(1)Cl6 octahedra and corners with four equivalent Nb(1)Cl5 square pyramids. The corner-sharing octahedral tilt angles are 43°. There are three inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a 2-coordinate geometry to one Cs(1) and two equivalent Nb(1) atoms. In the second Cl site, Cl(2) is bonded in a 2-coordinate geometry to two equivalent Nb(1) atoms. In the third Cl site, Cl(3) is bonded in a 2-coordinate geometry to one Cs(1), one Ti(1), and one Nb(1) atom. is represented by the CIF file [CIF]
data_CsTi(NbCl3)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.206
_cell_length_b   9.206
_cell_length_c   17.198
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   1262.225
_cell_formula_units_Z   2
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
  Cs  Cs0  1  0.333  0.667  0.750  1.0
  Cs  Cs1  1  0.667  0.333  0.250  1.0
  Ti  Ti2  1  0.333  0.667  0.250  1.0
  Ti  Ti3  1  0.667  0.333  0.750  1.0
  Nb  Nb4  1  0.046  0.844  0.431  1.0
  Nb  Nb5  1  0.156  0.954  0.069  1.0
  Nb  Nb6  1  0.046  0.202  0.069  1.0
  Nb  Nb7  1  0.156  0.202  0.431  1.0
  Nb  Nb8  1  0.202  0.156  0.931  1.0
  Nb  Nb9  1  0.202  0.046  0.569  1.0
  Nb  Nb10  1  0.798  0.954  0.431  1.0
  Nb  Nb11  1  0.798  0.844  0.069  1.0
  Nb  Nb12  1  0.844  0.798  0.569  1.0
  Nb  Nb13  1  0.954  0.798  0.931  1.0
  Nb  Nb14  1  0.844  0.046  0.931  1.0
  Nb  Nb15  1  0.954  0.156  0.569  1.0
  Cl  Cl16  1  0.054  0.813  0.662  1.0
  Cl  Cl17  1  0.187  0.946  0.838  1.0
  Cl  Cl18  1  0.136  0.713  0.998  1.0
  Cl  Cl19  1  0.103  0.642  0.334  1.0
  Cl  Cl20  1  0.287  0.864  0.502  1.0
  Cl  Cl21  1  0.103  0.461  0.166  1.0
  Cl  Cl22  1  0.358  0.897  0.166  1.0
  Cl  Cl23  1  0.136  0.423  0.502  1.0
  Cl  Cl24  1  0.054  0.241  0.838  1.0
  Cl  Cl25  1  0.187  0.241  0.662  1.0
  Cl  Cl26  1  0.287  0.423  0.998  1.0
  Cl  Cl27  1  0.539  0.897  0.334  1.0
  Cl  Cl28  1  0.358  0.461  0.334  1.0
  Cl  Cl29  1  0.577  0.864  0.998  1.0
  Cl  Cl30  1  0.241  0.187  0.162  1.0
  Cl  Cl31  1  0.241  0.054  0.338  1.0
  Cl  Cl32  1  0.539  0.642  0.166  1.0
  Cl  Cl33  1  0.577  0.713  0.502  1.0
  Cl  Cl34  1  0.423  0.287  0.498  1.0
  Cl  Cl35  1  0.461  0.358  0.834  1.0
  Cl  Cl36  1  0.759  0.946  0.662  1.0
  Cl  Cl37  1  0.759  0.813  0.838  1.0
  Cl  Cl38  1  0.423  0.136  0.002  1.0
  Cl  Cl39  1  0.642  0.539  0.666  1.0
  Cl  Cl40  1  0.461  0.103  0.666  1.0
  Cl  Cl41  1  0.713  0.577  0.002  1.0
  Cl  Cl42  1  0.813  0.759  0.338  1.0
  Cl  Cl43  1  0.946  0.759  0.162  1.0
  Cl  Cl44  1  0.864  0.577  0.498  1.0
  Cl  Cl45  1  0.642  0.103  0.834  1.0
  Cl  Cl46  1  0.897  0.539  0.834  1.0
  Cl  Cl47  1  0.713  0.136  0.498  1.0
  Cl  Cl48  1  0.897  0.358  0.666  1.0
  Cl  Cl49  1  0.864  0.287  0.002  1.0
  Cl  Cl50  1  0.813  0.054  0.162  1.0
  Cl  Cl51  1  0.946  0.187  0.338  1.0
[/CIF]
.
The material described by CsTi(NbCl3)6 crystallizes in the trigonal P-31c space group. Cs(1) is bonded in a 12-coordinate geometry to six equivalent Cl(1) and six equivalent Cl(3) atoms. Ti(1) is bonded to six equivalent Cl(3) atoms to form TiCl6 octahedra that share corners with six equivalent Nb(1)Cl5 square pyramids. Nb(1) is bonded to one Cl(3), two equivalent Cl(1), and two equivalent Cl(2) atoms to form distorted NbCl5 square pyramids that share  a cornercorner with one Ti(1)Cl6 octahedra and corners with four equivalent Nb(1)Cl5 square pyramids. The corner-sharing octahedral tilt angles are 43°. There are three inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a 2-coordinate geometry to one Cs(1) and two equivalent Nb(1) atoms. In the second Cl site, Cl(2) is bonded in a 2-coordinate geometry to two equivalent Nb(1) atoms. In the third Cl site, Cl(3) is bonded in a 2-coordinate geometry to one Cs(1), one Ti(1), and one Nb(1) atom. is represented by the CIF file [CIF]
data_CsTi(NbCl3)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.206
_cell_length_b   9.206
_cell_length_c   17.198
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   1262.225
_cell_formula_units_Z   2
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
  Cs  Cs0  1  0.333  0.667  0.750  1.0
  Cs  Cs1  1  0.667  0.333  0.250  1.0
  Ti  Ti2  1  0.333  0.667  0.250  1.0
  Ti  Ti3  1  0.667  0.333  0.750  1.0
  Nb  Nb4  1  0.046  0.844  0.431  1.0
  Nb  Nb5  1  0.156  0.954  0.069  1.0
  Nb  Nb6  1  0.046  0.202  0.069  1.0
  Nb  Nb7  1  0.156  0.202  0.431  1.0
  Nb  Nb8  1  0.202  0.156  0.931  1.0
  Nb  Nb9  1  0.202  0.046  0.569  1.0
  Nb  Nb10  1  0.798  0.954  0.431  1.0
  Nb  Nb11  1  0.798  0.844  0.069  1.0
  Nb  Nb12  1  0.844  0.798  0.569  1.0
  Nb  Nb13  1  0.954  0.798  0.931  1.0
  Nb  Nb14  1  0.844  0.046  0.931  1.0
  Nb  Nb15  1  0.954  0.156  0.569  1.0
  Cl  Cl16  1  0.054  0.813  0.662  1.0
  Cl  Cl17  1  0.187  0.946  0.838  1.0
  Cl  Cl18  1  0.136  0.713  0.998  1.0
  Cl  Cl19  1  0.103  0.642  0.334  1.0
  Cl  Cl20  1  0.287  0.864  0.502  1.0
  Cl  Cl21  1  0.103  0.461  0.166  1.0
  Cl  Cl22  1  0.358  0.897  0.166  1.0
  Cl  Cl23  1  0.136  0.423  0.502  1.0
  Cl  Cl24  1  0.054  0.241  0.838  1.0
  Cl  Cl25  1  0.187  0.241  0.662  1.0
  Cl  Cl26  1  0.287  0.423  0.998  1.0
  Cl  Cl27  1  0.539  0.897  0.334  1.0
  Cl  Cl28  1  0.358  0.461  0.334  1.0
  Cl  Cl29  1  0.577  0.864  0.998  1.0
  Cl  Cl30  1  0.241  0.187  0.162  1.0
  Cl  Cl31  1  0.241  0.054  0.338  1.0
  Cl  Cl32  1  0.539  0.642  0.166  1.0
  Cl  Cl33  1  0.577  0.713  0.502  1.0
  Cl  Cl34  1  0.423  0.287  0.498  1.0
  Cl  Cl35  1  0.461  0.358  0.834  1.0
  Cl  Cl36  1  0.759  0.946  0.662  1.0
  Cl  Cl37  1  0.759  0.813  0.838  1.0
  Cl  Cl38  1  0.423  0.136  0.002  1.0
  Cl  Cl39  1  0.642  0.539  0.666  1.0
  Cl  Cl40  1  0.461  0.103  0.666  1.0
  Cl  Cl41  1  0.713  0.577  0.002  1.0
  Cl  Cl42  1  0.813  0.759  0.338  1.0
  Cl  Cl43  1  0.946  0.759  0.162  1.0
  Cl  Cl44  1  0.864  0.577  0.498  1.0
  Cl  Cl45  1  0.642  0.103  0.834  1.0
  Cl  Cl46  1  0.897  0.539  0.834  1.0
  Cl  Cl47  1  0.713  0.136  0.498  1.0
  Cl  Cl48  1  0.897  0.358  0.666  1.0
  Cl  Cl49  1  0.864  0.287  0.002  1.0
  Cl  Cl50  1  0.813  0.054  0.162  1.0
  Cl  Cl51  1  0.946  0.187  0.338  1.0
[/CIF]
.