# generated using pymatgen
data_Ti2FeS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.85057942
_cell_length_b   3.36221738
_cell_length_c   5.90789144
_cell_angle_alpha   90.00000000
_cell_angle_beta   116.87288727
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2FeS4
_chemical_formula_sum   'Ti4 Fe2 S8'
_cell_volume   227.69393921
_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  0.25509800  0.00000000  0.24493800  1
  Ti  Ti1  1  0.24490200  0.50000000  0.75506200  1
  Ti  Ti2  1  0.75509800  0.50000000  0.24493800  1
  Ti  Ti3  1  0.74490200  0.00000000  0.75506200  1
  Fe  Fe4  1  0.00000000  0.00000000  0.00000000  1
  Fe  Fe5  1  0.50000000  0.50000000  -0.00000000  1
  S  S6  1  0.38136900  0.50000000  0.20649000  1
  S  S7  1  0.11863100  0.00000000  0.79351000  1
  S  S8  1  0.37637500  0.00000000  0.70902600  1
  S  S9  1  0.12362500  0.50000000  0.29097400  1
  S  S10  1  0.88136900  0.00000000  0.20649000  1
  S  S11  1  0.61863100  0.50000000  0.79351000  1
  S  S12  1  0.87637500  0.50000000  0.70902600  1
  S  S13  1  0.62362500  0.00000000  0.29097400  1
