data_[Ti4F24]
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 [C2/c]
_cell_length_a [5.6070]
_cell_length_b [10.1989]
_cell_length_c [13.4760]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.5015]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [TiF6]
_chemical_formula_sum '[Ti4 F24]'
_cell_volume [764.0334]
_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  4  0.2500  0.2500  0.5000  1
  F  F1  8  0.0357  0.2976  0.9626  1
  F  F2  8  0.1272  0.4284  0.7511  1
  F  F3  8  0.1892  0.3521  0.3897  1
]