# generated using pymatgen data_NbFeSi2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.56778100 _cell_length_b 8.69602500 _cell_length_c 9.68397400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbFeSi2 _chemical_formula_sum 'Nb12 Fe12 Si24' _cell_volume 637.29857902 _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 Nb Nb0 1 0.24363900 0.82830500 0.45149700 1.0 Nb Nb1 1 0.24363900 0.17169500 0.54850300 1.0 Nb Nb2 1 0.75636100 0.32830500 0.04850300 1.0 Nb Nb3 1 0.75636100 0.67169500 0.95149700 1.0 Nb Nb4 1 0.75636100 0.17169500 0.54850300 1.0 Nb Nb5 1 0.75636100 0.82830500 0.45149700 1.0 Nb Nb6 1 0.24363900 0.67169500 0.95149700 1.0 Nb Nb7 1 0.24363900 0.32830500 0.04850300 1.0 Nb Nb8 1 0.00000000 0.83125900 0.18209300 1.0 Nb Nb9 1 0.00000000 0.16874100 0.81790700 1.0 Nb Nb10 1 0.00000000 0.33125900 0.31790700 1.0 Nb Nb11 1 0.00000000 0.66874100 0.68209300 1.0 Fe Fe12 1 0.24950300 0.59021300 0.24581200 1.0 Fe Fe13 1 0.24950300 0.40978700 0.75418800 1.0 Fe Fe14 1 0.75049700 0.09021300 0.25418800 1.0 Fe Fe15 1 0.75049700 0.90978700 0.74581200 1.0 Fe Fe16 1 0.75049700 0.40978700 0.75418800 1.0 Fe Fe17 1 0.75049700 0.59021300 0.24581200 1.0 Fe Fe18 1 0.24950300 0.90978700 0.74581200 1.0 Fe Fe19 1 0.24950300 0.09021300 0.25418800 1.0 Fe Fe20 1 0.24493400 0.50000000 0.50000000 1.0 Fe Fe21 1 0.75506600 0.00000000 0.00000000 1.0 Fe Fe22 1 0.75506600 0.50000000 0.50000000 1.0 Fe Fe23 1 0.24493400 0.00000000 0.00000000 1.0 Si Si24 1 0.34511700 0.83847500 0.18032000 1.0 Si Si25 1 0.34511700 0.16152500 0.81968000 1.0 Si Si26 1 0.65488300 0.33847500 0.31968000 1.0 Si Si27 1 0.65488300 0.66152500 0.68032000 1.0 Si Si28 1 0.65488300 0.16152500 0.81968000 1.0 Si Si29 1 0.65488300 0.83847500 0.18032000 1.0 Si Si30 1 0.34511700 0.66152500 0.68032000 1.0 Si Si31 1 0.34511700 0.33847500 0.31968000 1.0 Si Si32 1 0.50000000 0.54063800 0.12172900 1.0 Si Si33 1 0.50000000 0.45936200 0.87827100 1.0 Si Si34 1 0.50000000 0.04063800 0.37827100 1.0 Si Si35 1 0.50000000 0.95936200 0.62172900 1.0 Si Si36 1 0.00000000 0.53937700 0.11825500 1.0 Si Si37 1 0.00000000 0.46062300 0.88174500 1.0 Si Si38 1 0.00000000 0.03937700 0.38174500 1.0 Si Si39 1 0.00000000 0.96062300 0.61825500 1.0 Si Si40 1 0.50000000 0.61421000 0.39790600 1.0 Si Si41 1 0.50000000 0.38579000 0.60209400 1.0 Si Si42 1 0.50000000 0.11421000 0.10209400 1.0 Si Si43 1 0.50000000 0.88579000 0.89790600 1.0 Si Si44 1 0.00000000 0.62124000 0.39587900 1.0 Si Si45 1 0.00000000 0.37876000 0.60412100 1.0 Si Si46 1 0.00000000 0.12124000 0.10412100 1.0 Si Si47 1 0.00000000 0.87876000 0.89587900 1.0