data_[Ti2S12F4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  S  2.5800  1.0000  0.8800
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [25.1781]
_cell_length_b [3.2308]
_cell_length_c [5.6782]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.9045]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ti(S3F)2]
_chemical_formula_sum '[Ti2 S12 F4]'
_cell_volume [456.3239]
_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  0.0000  0.0000  0.5000  1
  S  S1  4  0.0341  0.0000  0.9288  1
  S  S2  4  0.1667  0.5000  0.1532  1
  S  S3  4  0.2201  0.0000  0.1812  1
  F  F4  4  0.0467  0.5000  0.4622  1
]