# generated using pymatgen data_ScFeSi2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.76931900 _cell_length_b 8.94566600 _cell_length_c 9.74775200 _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 'Sc12 Fe12 Si24' _cell_volume 677.48565511 _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 0.74708400 0.82485400 0.04886700 1.0 Sc Sc1 1 0.74708400 0.17514600 0.95113300 1.0 Sc Sc2 1 0.25291600 0.67514600 0.54886700 1.0 Sc Sc3 1 0.25291600 0.32485400 0.45113300 1.0 Sc Sc4 1 0.25291600 0.17514600 0.95113300 1.0 Sc Sc5 1 0.25291600 0.82485400 0.04886700 1.0 Sc Sc6 1 0.74708400 0.32485400 0.45113300 1.0 Sc Sc7 1 0.74708400 0.67514600 0.54886700 1.0 Sc Sc8 1 0.50000000 0.83019700 0.32210200 1.0 Sc Sc9 1 0.50000000 0.16980300 0.67789800 1.0 Sc Sc10 1 0.50000000 0.66980300 0.82210200 1.0 Sc Sc11 1 0.50000000 0.33019700 0.17789800 1.0 Fe Fe12 1 0.74847000 0.58527300 0.25900300 1.0 Fe Fe13 1 0.74847000 0.41472700 0.74099700 1.0 Fe Fe14 1 0.25153000 0.91472700 0.75900300 1.0 Fe Fe15 1 0.25153000 0.08527300 0.24099700 1.0 Fe Fe16 1 0.25153000 0.41472700 0.74099700 1.0 Fe Fe17 1 0.25153000 0.58527300 0.25900300 1.0 Fe Fe18 1 0.74847000 0.08527300 0.24099700 1.0 Fe Fe19 1 0.74847000 0.91472700 0.75900300 1.0 Fe Fe20 1 0.74707800 0.00000000 0.50000000 1.0 Fe Fe21 1 0.25292200 0.50000000 0.00000000 1.0 Fe Fe22 1 0.25292200 0.00000000 0.50000000 1.0 Fe Fe23 1 0.74707800 0.50000000 0.00000000 1.0 Si Si24 1 0.84657500 0.83943400 0.32154900 1.0 Si Si25 1 0.84657500 0.16056600 0.67845100 1.0 Si Si26 1 0.15342500 0.66056600 0.82154900 1.0 Si Si27 1 0.15342500 0.33943400 0.17845100 1.0 Si Si28 1 0.15342500 0.16056600 0.67845100 1.0 Si Si29 1 0.15342500 0.83943400 0.32154900 1.0 Si Si30 1 0.84657500 0.33943400 0.17845100 1.0 Si Si31 1 0.84657500 0.66056600 0.82154900 1.0 Si Si32 1 0.50000000 0.53626400 0.37908600 1.0 Si Si33 1 0.50000000 0.46373600 0.62091400 1.0 Si Si34 1 0.50000000 0.96373600 0.87908600 1.0 Si Si35 1 0.50000000 0.03626400 0.12091400 1.0 Si Si36 1 0.00000000 0.54008100 0.37283200 1.0 Si Si37 1 0.00000000 0.45991900 0.62716800 1.0 Si Si38 1 0.00000000 0.95991900 0.87283200 1.0 Si Si39 1 0.00000000 0.04008100 0.12716800 1.0 Si Si40 1 0.50000000 0.62085000 0.10581000 1.0 Si Si41 1 0.50000000 0.37915000 0.89419000 1.0 Si Si42 1 0.50000000 0.87915000 0.60581000 1.0 Si Si43 1 0.50000000 0.12085000 0.39419000 1.0 Si Si44 1 0.00000000 0.60619200 0.10216500 1.0 Si Si45 1 0.00000000 0.39380800 0.89783500 1.0 Si Si46 1 0.00000000 0.89380800 0.60216500 1.0 Si Si47 1 0.00000000 0.10619200 0.39783500 1.0