data_[Ti4Cl6F6]
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
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [3.1738]
_cell_length_b [19.9684]
_cell_length_c [12.7394]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.5386]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Ti2(ClF)3]
_chemical_formula_sum '[Ti4 Cl6 F6]'
_cell_volume [806.5821]
_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  0.4816  0.0876  0.0044  1
  Ti  Ti1  2  0.5202  0.0876  0.5042  1
  Cl  Cl2  2  0.9582  0.1240  0.8735  1
  Cl  Cl3  2  0.9971  0.1240  0.3732  1
  Cl  Cl4  1  0.5047  0.0000  0.1388  1
  Cl  Cl5  1  0.5439  0.0000  0.6385  1
  F  F6  2  0.0348  0.1244  0.5868  1
  F  F7  2  0.9964  0.1244  0.0871  1
  F  F8  1  0.4684  0.0000  0.9279  1
  F  F9  1  0.5063  0.0000  0.4276  1
]