data_[Ti4O4F8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  O  3.4400  0.6000  1.2600
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [5.2273]
_cell_length_b [8.9359]
_cell_length_c [5.7040]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.9887]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [TiOF2]
_chemical_formula_sum '[Ti4 O4 F8]'
_cell_volume [266.2788]
_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  0.1190  0.5324  0.9801  1.0
  Ti  Ti1  2  0.4559  0.8100  0.7069  1.0
  O  O2  2  0.2996  0.3668  0.0794  1.0
  O  O3  2  0.3149  0.6312  0.7723  1.0
  F  F4  2  0.1294  0.6691  0.2098  1.0
  F  F5  2  0.1718  0.0052  0.1924  1.0
  F  F6  2  0.1969  0.9455  0.7286  1.0
  F  F7  2  0.3928  0.3093  0.5681  1.0
]