# generated using pymatgen data_TiMnSi2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.70903456 _cell_length_b 8.65890282 _cell_length_c 9.47317089 _cell_angle_alpha 89.99976731 _cell_angle_beta 89.99997216 _cell_angle_gamma 89.99999865 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiMnSi2 _chemical_formula_sum 'Ti12 Mn12 Si24' _cell_volume 632.35102948 _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 0.00000145 0.16583106 0.82245133 1.0 Ti Ti1 1 0.23930545 0.17030350 0.54641289 1.0 Ti Ti2 1 0.76069520 0.32968509 0.04642013 1.0 Ti Ti3 1 0.76069773 0.67031995 0.95358668 1.0 Ti Ti4 1 0.76069524 0.17030393 0.54641379 1.0 Ti Ti5 1 0.76069318 0.82969247 0.45358225 1.0 Ti Ti6 1 0.23930235 0.67031803 0.95358671 1.0 Ti Ti7 1 0.23930600 0.32968630 0.04641944 1.0 Ti Ti8 1 0.00000155 0.33415780 0.32244860 1.0 Ti Ti9 1 0.00000082 0.66584725 0.67755108 1.0 Ti Ti10 1 0.00000122 0.83416603 0.17754958 1.0 Ti Ti11 1 0.23930786 0.82969410 0.45358162 1.0 Mn Mn12 1 0.24853945 0.08447986 0.25180824 1.0 Mn Mn13 1 0.24853850 0.58448018 0.24816721 1.0 Mn Mn14 1 0.24853171 0.41551614 0.75183488 1.0 Mn Mn15 1 0.75146074 0.08448042 0.25180791 1.0 Mn Mn16 1 0.75146585 0.91551667 0.74818690 1.0 Mn Mn17 1 0.75146690 0.41551711 0.75183427 1.0 Mn Mn18 1 0.75146138 0.58447983 0.24816749 1.0 Mn Mn19 1 0.24853339 0.91551651 0.74818540 1.0 Mn Mn20 1 0.24343801 0.00000113 0.00000650 1.0 Mn Mn21 1 0.75655574 0.49999894 0.49999642 1.0 Mn Mn22 1 0.75656144 -0.00000062 0.00000587 1.0 Mn Mn23 1 0.24344291 0.49999729 0.49999691 1.0 Si Si24 1 0.49999943 0.03766287 0.37756864 1.0 Si Si25 1 0.00000047 0.46120215 0.88035062 1.0 Si Si26 1 0.00000047 0.53879941 0.11965392 1.0 Si Si27 1 0.00000064 0.96120233 0.61964971 1.0 Si Si28 1 0.00000045 0.03879506 0.38035082 1.0 Si Si29 1 -0.00000043 0.36752255 0.60827778 1.0 Si Si30 1 -0.00000078 0.63247834 0.39171928 1.0 Si Si31 1 0.00000077 0.86752654 0.89173192 1.0 Si Si32 1 0.49999940 0.37459338 0.60417743 1.0 Si Si33 1 0.49999947 0.62540442 0.39582169 1.0 Si Si34 1 0.49999929 0.87461008 0.89585698 1.0 Si Si35 1 0.49999945 0.12539388 0.10414611 1.0 Si Si36 1 0.49999959 0.46233418 0.87757437 1.0 Si Si37 1 0.49999914 0.53766887 0.12242784 1.0 Si Si38 1 0.50000081 0.96234039 0.62242822 1.0 Si Si39 1 -0.00000043 0.13247414 0.10826909 1.0 Si Si40 1 0.34556805 0.33184207 0.31624230 1.0 Si Si41 1 0.65443289 0.83184620 0.18375555 1.0 Si Si42 1 0.34556642 0.83184589 0.18375411 1.0 Si Si43 1 0.65443472 0.16815258 0.81624591 1.0 Si Si44 1 0.65443473 0.66816016 0.68375338 1.0 Si Si45 1 0.65443153 0.33184285 0.31624248 1.0 Si Si46 1 0.34556567 0.16815358 0.81624568 1.0 Si Si47 1 0.34556418 0.66815912 0.68375407 1.0