data_TiWCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.61
_cell_length_b   4.61
_cell_length_c   4.61
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiWCl2
_chemical_formula_sum   'Ti1 W1 Cl2'
_cell_volume   69.36
_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  Ti2  1  0.26  0.26  0.26  1.0
  W  W3  1  0.89  0.89  0.89  1.0
  Cl  Cl0  1  0.0  0.0  0.0  1.0
  Cl  Cl1  1  0.63  0.63  0.63  1.0

data_TiWCl2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.61
_cell_length_b   4.61
_cell_length_c   11.3
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TiWCl2
_chemical_formula_sum   'Ti3 W3 Cl6'
_cell_volume   208.07
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  3  0.0  0.0  0.74  1.0
  W  W1  3  0.0  0.0  0.11  1.0
  Cl  Cl2  3  0.0  0.0  -0.0  1.0
  Cl  Cl3  3  0.0  0.0  0.37  1.0

Ti W Cl Cl
TiWCl2 crystallizes in the trigonal R3m space group. Ti(1) is bonded in a 10-coordinate geometry to three equivalent W(1), three equivalent Cl(2), and four equivalent Cl(1) atoms. All Ti(1)-W(1) bond lengths are 2.69 Å. All Ti(1)-Cl(2) bond lengths are 2.69 Å. There are three shorter (2.79 Å) and one longer (2.95 Å) Ti(1)-Cl(1) bond length. W(1) is bonded in a single-bond geometry to three equivalent Ti(1), one Cl(1), and one Cl(2) atom. The W(1)-Cl(1) bond length is 1.23 Å. The W(1)-Cl(2) bond length is 2.95 Å. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a single-bond geometry to four equivalent Ti(1) and one W(1) atom. In the second Cl site, Cl(2) is bonded in a 4-coordinate geometry to three equivalent Ti(1) and one W(1) atom.