data_[Ti2F8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.1726]
_cell_length_b [5.4730]
_cell_length_c [5.7335]
_cell_angle_alpha [110.4958]
_cell_angle_beta [107.0078]
_cell_angle_gamma [92.4128]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [TiF4]
_chemical_formula_sum '[Ti2 F8]'
_cell_volume [143.4841]
_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  1  0.4300  0.1030  0.0029  1.0
  Ti  Ti1  1  0.9957  0.5299  0.0016  1.0
  F  F2  1  0.1047  0.1674  0.7833  1.0
  F  F3  1  0.1709  0.7182  0.8567  1.0
  F  F4  1  0.3335  0.4576  0.2153  1.0
  F  F5  1  0.4982  0.0215  0.2825  1.0
  F  F6  1  0.5499  0.9186  0.7469  1.0
  F  F7  1  0.6820  0.4415  0.7392  1.0
  F  F8  1  0.7914  0.3243  0.1463  1.0
  F  F9  1  0.9590  0.8233  0.2378  1.0
]