data_[Ti2I2Cl6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  I  2.6600  1.4000  1.2733
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [8.1372]
_cell_length_b [9.4693]
_cell_length_c [17.8000]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [TiICl3]
_chemical_formula_sum '[Ti2 I2 Cl6]'
_cell_volume [1371.5445]
_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
[
  Ti  Ti0  2  0.3766  0.5000  0.5029  1
  I  I1  2  0.1266  0.5000  0.4162  1
  Cl  Cl2  4  0.3703  0.3114  0.5735  1
  Cl  Cl3  2  0.0993  0.0000  0.4340  1
]