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 [C2/m]
_cell_length_a [6.1180]
_cell_length_b [10.5201]
_cell_length_c [6.8746]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.8927]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [TiCl3]
_chemical_formula_sum '[Ti4 Cl12]'
_cell_volume [423.3724]
_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  4  0.0000  0.1595  0.0000  1.0
  Cl  Cl1  8  0.2446  0.3244  0.2097  1.0
  Cl  Cl2  4  0.2217  0.0000  0.2212  1.0
]