# generated using pymatgen data_TiFeSi2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.63333287 _cell_length_b 8.56645754 _cell_length_c 9.36565768 _cell_angle_alpha 90.00044193 _cell_angle_beta 90.00002373 _cell_angle_gamma 90.00002317 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiFeSi2 _chemical_formula_sum 'Ti12 Fe12 Si24' _cell_volume 612.42618037 _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 -0.00000189 0.16950628 0.82008432 1.0 Ti Ti1 1 0.23818245 0.16962515 0.54487362 1.0 Ti Ti2 1 0.76182379 0.33038034 0.04488859 1.0 Ti Ti3 1 0.76181871 0.66961516 0.95511807 1.0 Ti Ti4 1 0.76181768 0.16962172 0.54488412 1.0 Ti Ti5 1 0.76181683 0.83037669 0.45511759 1.0 Ti Ti6 1 0.23818293 0.66961250 0.95512650 1.0 Ti Ti7 1 0.23817808 0.33038267 0.04489344 1.0 Ti Ti8 1 0.00000988 0.33049382 0.32005926 1.0 Ti Ti9 1 0.00000125 0.66951485 0.67993300 1.0 Ti Ti10 1 0.00000640 0.83048550 0.17992088 1.0 Ti Ti11 1 0.23818378 0.83037371 0.45511536 1.0 Fe Fe12 1 0.24929423 0.08735165 0.24961040 1.0 Fe Fe13 1 0.24929403 0.58732696 0.25035741 1.0 Fe Fe14 1 0.24929550 0.41266089 0.74964682 1.0 Fe Fe15 1 0.75070497 0.08735135 0.24961004 1.0 Fe Fe16 1 0.75070739 0.91266268 0.75039027 1.0 Fe Fe17 1 0.75070720 0.41265433 0.74965446 1.0 Fe Fe18 1 0.75070571 0.58733238 0.25035022 1.0 Fe Fe19 1 0.24929333 0.91266509 0.75038907 1.0 Fe Fe20 1 0.24552187 0.00000646 0.00000074 1.0 Fe Fe21 1 0.75448736 0.49999811 0.49999395 1.0 Fe Fe22 1 0.75448242 0.00000542 -0.00000604 1.0 Fe Fe23 1 0.24551506 0.49999878 0.49998820 1.0 Si Si24 1 0.49999605 0.03784564 0.37549089 1.0 Si Si25 1 0.00000446 0.46213517 0.87816303 1.0 Si Si26 1 0.00000509 0.53786028 0.12184331 1.0 Si Si27 1 0.00000059 0.96213485 0.62184909 1.0 Si Si28 1 0.00000213 0.03787300 0.37815032 1.0 Si Si29 1 -0.00000022 0.37305830 0.60235641 1.0 Si Si30 1 0.00000147 0.62693759 0.39763797 1.0 Si Si31 1 -0.00000313 0.87306555 0.89764515 1.0 Si Si32 1 0.50000160 0.37329444 0.59461561 1.0 Si Si33 1 0.49999992 0.62670354 0.40537586 1.0 Si Si34 1 0.50000782 0.87330580 0.90538733 1.0 Si Si35 1 0.50000568 0.12669328 0.09461416 1.0 Si Si36 1 0.49999628 0.46215645 0.87550626 1.0 Si Si37 1 0.49999331 0.53783749 0.12450270 1.0 Si Si38 1 0.49999884 0.96215803 0.62450837 1.0 Si Si39 1 -0.00000476 0.12693543 0.10235536 1.0 Si Si40 1 0.34691063 0.33382960 0.31687713 1.0 Si Si41 1 0.65308022 0.83383649 0.18310797 1.0 Si Si42 1 0.34691011 0.83382626 0.18311359 1.0 Si Si43 1 0.65308279 0.16616248 0.81689168 1.0 Si Si44 1 0.65308060 0.66617055 0.68311938 1.0 Si Si45 1 0.65307832 0.33383280 0.31687994 1.0 Si Si46 1 0.34691119 0.16617152 0.81688874 1.0 Si Si47 1 0.34691205 0.66617297 0.68311943 1.0