# generated using pymatgen data_ScFeSi2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.76790087 _cell_length_b 9.76790087 _cell_length_c 14.22760300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 149.95408565 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScFeSi2 _chemical_formula_sum 'Sc12 Fe12 Si24' _cell_volume 679.68309612 _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 Sc Sc0 1 0.12295500 0.87704500 0.58457200 1.0 Sc Sc1 1 0.29612800 0.70387200 0.31887600 1.0 Sc Sc2 1 0.79612800 0.20387200 0.18112400 1.0 Sc Sc3 1 0.20387200 0.79612800 0.81887600 1.0 Sc Sc4 1 0.96713500 0.03286500 0.67693300 1.0 Sc Sc5 1 0.03286500 0.96713500 0.32306700 1.0 Sc Sc6 1 0.53286500 0.46713500 0.17693300 1.0 Sc Sc7 1 0.46713500 0.53286500 0.82306700 1.0 Sc Sc8 1 0.62295500 0.37704500 0.91542800 1.0 Sc Sc9 1 0.37704500 0.62295500 0.08457200 1.0 Sc Sc10 1 0.87704500 0.12295500 0.41542800 1.0 Sc Sc11 1 0.70387200 0.29612800 0.68112400 1.0 Fe Fe12 1 0.50000000 0.00000000 0.00000000 1.0 Fe Fe13 1 0.00000000 0.50000000 0.00000000 1.0 Fe Fe14 1 0.00000000 0.50000000 0.50000000 1.0 Fe Fe15 1 0.50000000 0.00000000 0.50000000 1.0 Fe Fe16 1 0.58879900 0.91120100 0.75000000 1.0 Fe Fe17 1 0.91120100 0.58879900 0.25000000 1.0 Fe Fe18 1 0.41120100 0.08879900 0.25000000 1.0 Fe Fe19 1 0.08879900 0.41120100 0.75000000 1.0 Fe Fe20 1 0.54094800 0.45905200 0.62323800 1.0 Fe Fe21 1 0.45905200 0.54094800 0.37676200 1.0 Fe Fe22 1 0.95905200 0.04094800 0.12323800 1.0 Fe Fe23 1 0.04094800 0.95905200 0.87676200 1.0 Si Si24 1 0.35991600 0.64008400 0.49244000 1.0 Si Si25 1 0.64008400 0.35991600 0.50756000 1.0 Si Si26 1 0.14008400 0.85991600 0.99244000 1.0 Si Si27 1 0.85991600 0.14008400 0.00756000 1.0 Si Si28 1 0.26440100 0.73559900 0.64329200 1.0 Si Si29 1 0.73559900 0.26440100 0.35670800 1.0 Si Si30 1 0.23559900 0.76440100 0.14329200 1.0 Si Si31 1 0.76440100 0.23559900 0.85670800 1.0 Si Si32 1 0.41296400 0.58703600 0.64358900 1.0 Si Si33 1 0.58703600 0.41296400 0.35641100 1.0 Si Si34 1 0.08703600 0.91296400 0.14358900 1.0 Si Si35 1 0.91296400 0.08703600 0.85641100 1.0 Si Si36 1 0.33286000 0.66714000 0.89933300 1.0 Si Si37 1 0.66714000 0.33286000 0.10066700 1.0 Si Si38 1 0.16714000 0.83286000 0.39933300 1.0 Si Si39 1 0.83286000 0.16714000 0.60066700 1.0 Si Si40 1 0.83580800 0.66419200 0.75000000 1.0 Si Si41 1 0.74665700 0.74665700 0.00000000 1.0 Si Si42 1 0.16419200 0.33580800 0.25000000 1.0 Si Si43 1 0.33580800 0.16419200 0.75000000 1.0 Si Si44 1 0.24665700 0.24665700 0.50000000 1.0 Si Si45 1 0.25334300 0.25334300 0.00000000 1.0 Si Si46 1 0.75334300 0.75334300 0.50000000 1.0 Si Si47 1 0.66419200 0.83580800 0.25000000 1.0