# generated using pymatgen
data_TiFeSi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.57549817
_cell_length_b   9.53044831
_cell_length_c   7.57920296
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiFeSi2
_chemical_formula_sum   'Ti12 Fe12 Si24'
_cell_volume   619.43569192
_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  0.00000000  0.16747400  0.82028600  1
  Ti  Ti1  1  0.23843500  0.17394500  0.54853700  1
  Ti  Ti2  1  0.76156500  0.32605500  0.04853700  1
  Ti  Ti3  1  0.76156500  0.67394500  0.95146300  1
  Ti  Ti4  1  0.76156500  0.17394500  0.54853700  1
  Ti  Ti5  1  0.76156500  0.82605500  0.45146300  1
  Ti  Ti6  1  0.23843500  0.67394500  0.95146300  1
  Ti  Ti7  1  0.23843500  0.32605500  0.04853700  1
  Ti  Ti8  1  0.00000000  0.33252600  0.32028600  1
  Ti  Ti9  1  0.00000000  0.66747400  0.67971400  1
  Ti  Ti10  1  0.00000000  0.83252600  0.17971400  1
  Ti  Ti11  1  0.23843500  0.82605500  0.45146300  1
  Fe  Fe12  1  0.24874600  0.08983800  0.25734700  1
  Fe  Fe13  1  0.24874600  0.58983800  0.24265300  1
  Fe  Fe14  1  0.24874600  0.41016200  0.75734700  1
  Fe  Fe15  1  0.75125400  0.08983800  0.25734700  1
  Fe  Fe16  1  0.75125400  0.91016200  0.74265300  1
  Fe  Fe17  1  0.75125400  0.41016200  0.75734700  1
  Fe  Fe18  1  0.75125400  0.58983800  0.24265300  1
  Fe  Fe19  1  0.24874600  0.91016200  0.74265300  1
  Fe  Fe20  1  0.24406500  0.00000000  0.00000000  1
  Fe  Fe21  1  0.75593500  0.50000000  0.50000000  1
  Fe  Fe22  1  0.75593500  0.00000000  0.00000000  1
  Fe  Fe23  1  0.24406500  0.50000000  0.50000000  1
  Si  Si24  1  0.50000000  0.03954400  0.37795900  1
  Si  Si25  1  0.00000000  0.46137100  0.88021000  1
  Si  Si26  1  0.00000000  0.53862900  0.11979000  1
  Si  Si27  1  0.00000000  0.96137100  0.61979000  1
  Si  Si28  1  0.00000000  0.03862900  0.38021000  1
  Si  Si29  1  0.00000000  0.37420600  0.60409800  1
  Si  Si30  1  0.00000000  0.62579400  0.39590200  1
  Si  Si31  1  0.00000000  0.87420600  0.89590200  1
  Si  Si32  1  0.50000000  0.37807000  0.59839600  1
  Si  Si33  1  0.50000000  0.62193000  0.40160400  1
  Si  Si34  1  0.50000000  0.87807000  0.90160400  1
  Si  Si35  1  0.50000000  0.12193000  0.09839600  1
  Si  Si36  1  0.50000000  0.46045600  0.87795900  1
  Si  Si37  1  0.50000000  0.53954400  0.12204100  1
  Si  Si38  1  0.50000000  0.96045600  0.62204100  1
  Si  Si39  1  0.00000000  0.12579400  0.10409800  1
  Si  Si40  1  0.34460200  0.33852000  0.31867500  1
  Si  Si41  1  0.65539800  0.83852000  0.18132500  1
  Si  Si42  1  0.34460200  0.83852000  0.18132500  1
  Si  Si43  1  0.65539800  0.16148000  0.81867500  1
  Si  Si44  1  0.65539800  0.66148000  0.68132500  1
  Si  Si45  1  0.65539800  0.33852000  0.31867500  1
  Si  Si46  1  0.34460200  0.16148000  0.81867500  1
  Si  Si47  1  0.34460200  0.66148000  0.68132500  1
