data_[Ti4Cl12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [7.7018]
_cell_length_b [11.1287]
_cell_length_c [19.8501]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [93.2458]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [TiCl3]
_chemical_formula_sum '[Ti4 Cl12]'
_cell_volume [1698.6481]
_cell_formula_units_Z [4]
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  0.0186  0.3424  0.5040  1
  Ti  Ti1  1  0.2720  0.0335  0.4885  1
  Ti  Ti2  1  0.3951  0.6303  0.5214  1
  Ti  Ti3  1  0.7564  0.9079  0.5009  1
  Cl  Cl4  1  0.1106  0.5393  0.4777  1
  Cl  Cl5  1  0.2510  0.8148  0.5058  1
  Cl  Cl6  1  0.2638  0.0432  0.3781  1
  Cl  Cl7  1  0.2839  0.2523  0.5150  1
  Cl  Cl8  1  0.3605  0.5455  0.6224  1
  Cl  Cl9  1  0.5413  0.5525  0.4372  1
  Cl  Cl10  1  0.5613  0.0526  0.5340  1
  Cl  Cl11  1  0.6741  0.7406  0.5645  1
  Cl  Cl12  1  0.7657  0.8932  0.3903  1
  Cl  Cl13  1  0.8765  0.3487  0.6001  1
  Cl  Cl14  1  0.8781  0.2714  0.4148  1
  Cl  Cl15  1  0.9909  0.0320  0.5454  1
]