data_[Ti4Cl16]
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 [P4bm]
_cell_length_a [10.0721]
_cell_length_b [10.0721]
_cell_length_c [19.3195]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [100]
_chemical_formula_structural [TiCl4]
_chemical_formula_sum '[Ti4 Cl16]'
_cell_volume [1959.8966]
_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  2  0.0000  0.0000  0.5031  1
  Ti  Ti1  2  0.0000  0.5000  0.5002  1
  Cl  Cl2  8  0.0710  0.2101  0.5346  1
  Cl  Cl3  4  0.1165  0.6165  0.4270  1
  Cl  Cl4  2  0.0000  0.0000  0.3903  1
  Cl  Cl5  2  0.0000  0.5000  0.6139  1
]