# generated using pymatgen
data_TiSF
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.60221600
_cell_length_b   8.99967600
_cell_length_c   16.65441800
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiSF
_chemical_formula_sum   'Ti12 S12 F12'
_cell_volume   539.91586124
_cell_formula_units_Z   12
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  0.75000000  0.91926400  0.08033000  1.0
  Ti  Ti1  1  0.75000000  0.41926400  0.41967000  1.0
  Ti  Ti2  1  0.25000000  0.08073600  0.91967000  1.0
  Ti  Ti3  1  0.25000000  0.58073600  0.58033000  1.0
  Ti  Ti4  1  0.75000000  0.92037400  0.41559900  1.0
  Ti  Ti5  1  0.75000000  0.42037400  0.08440100  1.0
  Ti  Ti6  1  0.25000000  0.07962600  0.58440100  1.0
  Ti  Ti7  1  0.25000000  0.57962600  0.91559900  1.0
  Ti  Ti8  1  0.75000000  0.72759100  0.74019100  1.0
  Ti  Ti9  1  0.75000000  0.22759100  0.75980900  1.0
  Ti  Ti10  1  0.25000000  0.27240900  0.25980900  1.0
  Ti  Ti11  1  0.25000000  0.77240900  0.24019100  1.0
  S  S12  1  0.75000000  0.67657300  0.14921300  1.0
  S  S13  1  0.75000000  0.17657300  0.35078700  1.0
  S  S14  1  0.25000000  0.32342700  0.85078700  1.0
  S  S15  1  0.25000000  0.82342700  0.64921300  1.0
  S  S16  1  0.75000000  0.66428400  0.48598500  1.0
  S  S17  1  0.75000000  0.16428400  0.01401500  1.0
  S  S18  1  0.25000000  0.33571600  0.51401500  1.0
  S  S19  1  0.25000000  0.83571600  0.98598500  1.0
  S  S20  1  0.75000000  0.99287800  0.82662900  1.0
  S  S21  1  0.75000000  0.49287800  0.67337100  1.0
  S  S22  1  0.25000000  0.00712200  0.17337100  1.0
  S  S23  1  0.25000000  0.50712200  0.32662900  1.0
  F  F24  1  0.75000000  0.06608800  0.51911900  1.0
  F  F25  1  0.75000000  0.56608800  0.98088100  1.0
  F  F26  1  0.25000000  0.93391200  0.48088100  1.0
  F  F27  1  0.25000000  0.43391200  0.01911900  1.0
  F  F28  1  0.75000000  0.09296800  0.65366800  1.0
  F  F29  1  0.75000000  0.59296800  0.84633200  1.0
  F  F30  1  0.25000000  0.90703200  0.34633200  1.0
  F  F31  1  0.25000000  0.40703200  0.15366800  1.0
  F  F32  1  0.75000000  0.77627500  0.30262400  1.0
  F  F33  1  0.75000000  0.27627500  0.19737600  1.0
  F  F34  1  0.25000000  0.22372500  0.69737600  1.0
  F  F35  1  0.25000000  0.72372500  0.80262400  1.0