data_[Ti4Se4F8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Se  2.5500  1.1500  1.0133
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [4.9026]
_cell_length_b [8.2519]
_cell_length_c [5.7311]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.5810]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [TiSeF2]
_chemical_formula_sum '[Ti4 Se4 F8]'
_cell_volume [230.3278]
_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  0.0178  0.4402  0.6005  1
  Ti  Ti1  2  0.4934  0.5403  0.0577  1
  Se  Se2  2  0.2282  0.2920  0.9720  1
  Se  Se3  2  0.2529  0.6537  0.3542  1
  F  F4  2  0.2006  0.6126  0.8142  1
  F  F5  2  0.2267  0.2976  0.4561  1
  F  F6  2  0.2452  0.9390  0.7096  1
  F  F7  2  0.3012  0.9961  0.2409  1
]