[CIF]
data_TiCl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.13518808
_cell_length_b   6.13518808
_cell_length_c   19.11568328
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiCl3
_chemical_formula_sum   'Ti6 Cl18'
_cell_volume   623.12649905
_cell_formula_units_Z   6
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
  Cl  Cl0  1  4.15680142  1.29913165  11.33998000  1
  Cl  Cl1  1  2.93170636  2.95032981  17.71187443  1
  Cl  Cl2  1  2.11427434  1.06376728  4.96808557  1
  Cl  Cl3  1  4.02091374  1.06376728  1.40380885  1
  Cl  Cl4  1  3.20348173  2.95032981  7.77570328  1
  Cl  Cl5  1  1.97838666  1.29913165  14.14759771  1
  Cl  Cl6  1  1.09177059  2.83181958  11.33621000  1
  Cl  Cl7  1  0.06928106  4.84282001  17.70810443  1
  Cl  Cl8  1  -1.16105164  2.95181789  4.96431557  1
  Cl  Cl9  1  1.16105164  2.95181789  1.40757885  1
  Cl  Cl10  1  -0.06928106  4.84282001  7.77947328  1
  Cl  Cl11  1  -1.09177059  2.83181958  14.15136771  1
  Cl  Cl12  1  -2.17964041  4.72265738  11.35547000  1
  Cl  Cl13  1  0.06747299  1.06427608  17.72736443  1
  Cl  Cl14  1  2.11216743  4.83952402  4.98357557  1
  Cl  Cl15  1  -2.11216743  4.83952402  1.38831885  1
  Cl  Cl16  1  -0.06747299  1.06427608  7.76021328  1
  Cl  Cl17  1  2.17964041  4.72265738  14.13210771  1
  Ti  Ti18  1  -2.03401981  4.71649438  6.37189443  1
  Ti  Ti19  1  0.00000000  1.19346872  12.74378885  1
  Ti  Ti20  1  2.03401981  4.71649438  0.00000000  1
  Ti  Ti21  1  4.08012992  1.18648839  6.37189443  1
  Ti  Ti22  1  3.06759404  2.94025197  12.74378885  1
  Ti  Ti23  1  2.05505817  1.18648839  0.00000000  1
[/CIF]
