# generated using pymatgen
data_ScFeSi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.06379858
_cell_length_b   18.86810742
_cell_length_c   14.22760258
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScFeSi2
_chemical_formula_sum   'Sc24 Fe24 Si48'
_cell_volume   1359.36626602
_cell_formula_units_Z   24
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
  Sc  Sc0  1  0.50000000  0.37704500  0.58457200  1
  Sc  Sc1  1  0.50000000  0.20387200  0.31887600  1
  Sc  Sc2  1  0.00000000  0.20387200  0.18112400  1
  Sc  Sc3  1  0.50000000  0.29612800  0.81887600  1
  Sc  Sc4  1  0.00000000  0.03286500  0.67693300  1
  Sc  Sc5  1  0.50000000  0.46713500  0.32306700  1
  Sc  Sc6  1  0.00000000  0.46713500  0.17693300  1
  Sc  Sc7  1  0.50000000  0.03286500  0.82306700  1
  Sc  Sc8  1  0.00000000  0.37704500  0.91542800  1
  Sc  Sc9  1  0.50000000  0.12295500  0.08457200  1
  Sc  Sc10  1  0.00000000  0.12295500  0.41542800  1
  Sc  Sc11  1  0.00000000  0.29612800  0.68112400  1
  Sc  Sc12  1  0.00000000  0.87704500  0.58457200  1
  Sc  Sc13  1  0.00000000  0.70387200  0.31887600  1
  Sc  Sc14  1  0.50000000  0.70387200  0.18112400  1
  Sc  Sc15  1  0.00000000  0.79612800  0.81887600  1
  Sc  Sc16  1  0.50000000  0.53286500  0.67693300  1
  Sc  Sc17  1  0.00000000  0.96713500  0.32306700  1
  Sc  Sc18  1  0.50000000  0.96713500  0.17693300  1
  Sc  Sc19  1  0.00000000  0.53286500  0.82306700  1
  Sc  Sc20  1  0.50000000  0.87704500  0.91542800  1
  Sc  Sc21  1  0.00000000  0.62295500  0.08457200  1
  Sc  Sc22  1  0.50000000  0.62295500  0.41542800  1
  Sc  Sc23  1  0.50000000  0.79612800  0.68112400  1
  Fe  Fe24  1  0.75000000  0.25000000  0.00000000  1
  Fe  Fe25  1  0.25000000  0.25000000  0.00000000  1
  Fe  Fe26  1  0.25000000  0.25000000  0.50000000  1
  Fe  Fe27  1  0.75000000  0.25000000  0.50000000  1
  Fe  Fe28  1  0.75000000  0.16120100  0.75000000  1
  Fe  Fe29  1  0.25000000  0.33879900  0.25000000  1
  Fe  Fe30  1  0.75000000  0.33879900  0.25000000  1
  Fe  Fe31  1  0.25000000  0.16120100  0.75000000  1
  Fe  Fe32  1  0.00000000  0.45905200  0.62323800  1
  Fe  Fe33  1  0.50000000  0.04094800  0.37676200  1
  Fe  Fe34  1  0.00000000  0.04094800  0.12323800  1
  Fe  Fe35  1  0.50000000  0.45905200  0.87676200  1
  Fe  Fe36  1  0.25000000  0.75000000  0.00000000  1
  Fe  Fe37  1  0.75000000  0.75000000  0.00000000  1
  Fe  Fe38  1  0.75000000  0.75000000  0.50000000  1
  Fe  Fe39  1  0.25000000  0.75000000  0.50000000  1
  Fe  Fe40  1  0.25000000  0.66120100  0.75000000  1
  Fe  Fe41  1  0.75000000  0.83879900  0.25000000  1
  Fe  Fe42  1  0.25000000  0.83879900  0.25000000  1
  Fe  Fe43  1  0.75000000  0.66120100  0.75000000  1
  Fe  Fe44  1  0.50000000  0.95905200  0.62323800  1
  Fe  Fe45  1  0.00000000  0.54094800  0.37676200  1
  Fe  Fe46  1  0.50000000  0.54094800  0.12323800  1
  Fe  Fe47  1  0.00000000  0.95905200  0.87676200  1
  Si  Si48  1  0.50000000  0.14008400  0.49244000  1
  Si  Si49  1  0.00000000  0.35991600  0.50756000  1
  Si  Si50  1  0.50000000  0.35991600  0.99244000  1
  Si  Si51  1  0.00000000  0.14008400  0.00756000  1
  Si  Si52  1  0.50000000  0.23559900  0.64329200  1
  Si  Si53  1  0.00000000  0.26440100  0.35670800  1
  Si  Si54  1  0.50000000  0.26440100  0.14329200  1
  Si  Si55  1  0.00000000  0.23559900  0.85670800  1
  Si  Si56  1  0.50000000  0.08703600  0.64358900  1
  Si  Si57  1  0.00000000  0.41296400  0.35641100  1
  Si  Si58  1  0.50000000  0.41296400  0.14358900  1
  Si  Si59  1  0.00000000  0.08703600  0.85641100  1
  Si  Si60  1  0.50000000  0.16714000  0.89933300  1
  Si  Si61  1  0.00000000  0.33286000  0.10066700  1
  Si  Si62  1  0.50000000  0.33286000  0.39933300  1
  Si  Si63  1  0.00000000  0.16714000  0.60066700  1
  Si  Si64  1  0.25000000  0.41419200  0.75000000  1
  Si  Si65  1  0.74665700  0.00000000  0.00000000  1
  Si  Si66  1  0.25000000  0.08580800  0.25000000  1
  Si  Si67  1  0.75000000  0.41419200  0.75000000  1
  Si  Si68  1  0.24665700  0.00000000  0.50000000  1
  Si  Si69  1  0.25334300  0.00000000  0.00000000  1
  Si  Si70  1  0.75334300  0.00000000  0.50000000  1
  Si  Si71  1  0.75000000  0.08580800  0.25000000  1
  Si  Si72  1  0.00000000  0.64008400  0.49244000  1
  Si  Si73  1  0.50000000  0.85991600  0.50756000  1
  Si  Si74  1  0.00000000  0.85991600  0.99244000  1
  Si  Si75  1  0.50000000  0.64008400  0.00756000  1
  Si  Si76  1  0.00000000  0.73559900  0.64329200  1
  Si  Si77  1  0.50000000  0.76440100  0.35670800  1
  Si  Si78  1  0.00000000  0.76440100  0.14329200  1
  Si  Si79  1  0.50000000  0.73559900  0.85670800  1
  Si  Si80  1  0.00000000  0.58703600  0.64358900  1
  Si  Si81  1  0.50000000  0.91296400  0.35641100  1
  Si  Si82  1  0.00000000  0.91296400  0.14358900  1
  Si  Si83  1  0.50000000  0.58703600  0.85641100  1
  Si  Si84  1  0.00000000  0.66714000  0.89933300  1
  Si  Si85  1  0.50000000  0.83286000  0.10066700  1
  Si  Si86  1  0.00000000  0.83286000  0.39933300  1
  Si  Si87  1  0.50000000  0.66714000  0.60066700  1
  Si  Si88  1  0.75000000  0.91419200  0.75000000  1
  Si  Si89  1  0.24665700  0.50000000  0.00000000  1
  Si  Si90  1  0.75000000  0.58580800  0.25000000  1
  Si  Si91  1  0.25000000  0.91419200  0.75000000  1
  Si  Si92  1  0.74665700  0.50000000  0.50000000  1
  Si  Si93  1  0.75334300  0.50000000  0.00000000  1
  Si  Si94  1  0.25334300  0.50000000  0.50000000  1
  Si  Si95  1  0.25000000  0.58580800  0.25000000  1
