# generated using pymatgen
data_Ti4FeS8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.13895520
_cell_length_b   6.78191696
_cell_length_c   8.02618629
_cell_angle_alpha   90.00000000
_cell_angle_beta   133.33945694
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti4FeS8
_chemical_formula_sum   'Ti8 Fe2 S16'
_cell_volume   440.98104650
_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  1  0.00000000  0.73925700  0.50000000  1
  Ti  Ti1  1  0.50000000  0.76074300  0.50000000  1
  Ti  Ti2  1  0.73950400  0.00000000  0.99389900  1
  Ti  Ti3  1  0.76049600  0.50000000  0.00610100  1
  Ti  Ti4  1  0.50000000  0.23925700  0.50000000  1
  Ti  Ti5  1  0.00000000  0.26074300  0.50000000  1
  Ti  Ti6  1  0.23950400  0.50000000  0.99389900  1
  Ti  Ti7  1  0.26049600  0.00000000  0.00610100  1
  Fe  Fe8  1  0.00000000  0.00000000  0.00000000  1
  Fe  Fe9  1  0.50000000  0.50000000  0.00000000  1
  S  S10  1  0.19943100  0.24177700  0.16541400  1
  S  S11  1  0.30056900  0.74177700  0.83458600  1
  S  S12  1  0.30056900  0.25822300  0.83458600  1
  S  S13  1  0.19943100  0.75822300  0.16541400  1
  S  S14  1  0.05032100  0.50000000  0.33464000  1
  S  S15  1  0.44967900  0.00000000  0.66536000  1
  S  S16  1  0.03647300  0.00000000  0.32313400  1
  S  S17  1  0.46352700  0.50000000  0.67686600  1
  S  S18  1  0.69943100  0.74177700  0.16541400  1
  S  S19  1  0.80056900  0.24177700  0.83458600  1
  S  S20  1  0.80056900  0.75822300  0.83458600  1
  S  S21  1  0.69943100  0.25822300  0.16541400  1
  S  S22  1  0.55032100  0.00000000  0.33464000  1
  S  S23  1  0.94967900  0.50000000  0.66536000  1
  S  S24  1  0.53647300  0.50000000  0.32313400  1
  S  S25  1  0.96352700  0.00000000  0.67686600  1
