# generated using pymatgen
data_Ti3FeS6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.83538741
_cell_length_b   5.83538741
_cell_length_c   16.71990021
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti3FeS6
_chemical_formula_sum   'Ti9 Fe3 S18'
_cell_volume   493.06446124
_cell_formula_units_Z   3
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  0.33333300  0.66666700  0.66666700  1
  Ti  Ti1  1  0.33333300  0.66666700  0.99660100  1
  Ti  Ti2  1  0.00000000  0.00000000  0.67006600  1
  Ti  Ti3  1  0.00000000  0.00000000  0.00000000  1
  Ti  Ti4  1  0.00000000  0.00000000  0.32993400  1
  Ti  Ti5  1  0.66666700  0.33333300  0.00339900  1
  Ti  Ti6  1  0.66666700  0.33333300  0.33333300  1
  Ti  Ti7  1  0.66666700  0.33333300  0.66326700  1
  Ti  Ti8  1  0.33333300  0.66666700  0.33673300  1
  Fe  Fe9  1  0.66666700  0.33333300  0.83333300  1
  Fe  Fe10  1  0.33333300  0.66666700  0.16666700  1
  Fe  Fe11  1  0.00000000  0.00000000  0.50000000  1
  S  S12  1  0.66912000  0.66146100  0.91147300  1
  S  S13  1  0.33853900  0.00765900  0.91147300  1
  S  S14  1  0.99234100  0.33088000  0.91147300  1
  S  S15  1  0.34099200  0.33578700  0.75519300  1
  S  S16  1  0.99479500  0.65900800  0.75519300  1
  S  S17  1  0.66421300  0.00520500  0.75519300  1
  S  S18  1  0.33578700  0.99479500  0.24480700  1
  S  S19  1  0.00520500  0.34099200  0.24480700  1
  S  S20  1  0.65900800  0.66421300  0.24480700  1
  S  S21  1  0.00765900  0.66912000  0.08852700  1
  S  S22  1  0.66146100  0.99234100  0.08852700  1
  S  S23  1  0.33088000  0.33853900  0.08852700  1
  S  S24  1  0.00245300  0.32812800  0.57814000  1
  S  S25  1  0.67187200  0.67432500  0.57814000  1
  S  S26  1  0.32567500  0.99754700  0.57814000  1
  S  S27  1  0.67432500  0.00245300  0.42186000  1
  S  S28  1  0.32812800  0.32567500  0.42186000  1
  S  S29  1  0.99754700  0.67187200  0.42186000  1
