# generated using pymatgen data_TiW48S95 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 19.14455100 _cell_length_b 22.10622300 _cell_length_c 14.20054100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiW48S95 _chemical_formula_sum 'Ti1 W48 S95' _cell_volume 6009.86369232 _cell_formula_units_Z 1 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 Ti1 1 0.083334 0.792027 0.378585 1 W W2 1 0.001750 0.750855 0.513519 1 W W3 1 0.083333 0.873342 0.513785 1 W W4 1 -0.000004 0.500072 0.500367 1 W W5 1 0.083333 0.625142 0.506268 1 W W6 1 0.164916 0.750855 0.513519 1 W W7 1 0.249844 0.874888 0.506017 1 W W8 1 0.000037 0.249751 0.498116 1 W W9 1 0.083333 0.374962 0.498606 1 W W10 1 0.166670 0.500072 0.500367 1 W W11 1 0.249069 0.625819 0.502249 1 W W12 1 0.332052 0.750296 0.502020 1 W W13 1 0.416589 0.874907 0.499998 1 W W14 1 0.000347 -0.001143 0.502493 1 W W15 1 0.083333 0.124464 0.499465 1 W W16 1 0.166629 0.249751 0.498117 1 W W17 1 0.249917 0.374988 0.497959 1 W W18 1 0.333013 0.500364 0.498338 1 W W19 1 0.416246 0.625297 0.498761 1 W W20 1 0.499664 0.750088 0.498255 1 W W21 1 0.583333 0.874968 0.498219 1 W W22 1 0.166319 -0.001143 0.502493 1 W W23 1 0.249814 0.124569 0.498716 1 W W24 1 0.333237 0.249878 0.497396 1 W W25 1 0.416524 0.375153 0.497075 1 W W26 1 0.499862 0.500241 0.497262 1 W W27 1 0.583333 0.625224 0.497591 1 W W28 1 0.667003 0.750088 0.498255 1 W W29 1 0.750078 0.874907 0.499998 1 W W30 1 0.333222 -0.000072 0.500211 1 W W31 1 0.416604 0.124945 0.497808 1 W W32 1 0.499959 0.250067 0.496894 1 W W33 1 0.583333 0.375158 0.496753 1 W W34 1 0.666805 0.500242 0.497262 1 W W35 1 0.750421 0.625297 0.498761 1 W W36 1 0.834615 0.750295 0.502020 1 W W37 1 0.916823 0.874888 0.506016 1 W W38 1 0.499930 -0.000068 0.498356 1 W W39 1 0.583333 0.125004 0.497429 1 W W40 1 0.666708 0.250068 0.496894 1 W W41 1 0.750142 0.375153 0.497074 1 W W42 1 0.833654 0.500364 0.498338 1 W W43 1 0.917597 0.625819 0.502249 1 W W44 1 0.666737 -0.000068 0.498356 1 W W45 1 0.750062 0.124945 0.497808 1 W W46 1 0.833430 0.249878 0.497395 1 W W47 1 0.916749 0.374988 0.497959 1 W W48 1 0.833445 -0.000072 0.500211 1 W W49 1 0.916853 0.124569 0.498715 1 S S50 1 0.164044 0.911808 0.395433 1 S S51 1 0.083333 0.543394 0.391824 1 S S52 1 0.163007 0.670968 0.395428 1 S S53 1 0.243704 0.792191 0.395181 1 S S54 1 0.331574 0.915811 0.391498 1 S S55 1 0.083333 0.291659 0.387553 1 S S56 1 0.166396 0.417358 0.388189 1 S S57 1 0.248850 0.543266 0.389557 1 S S58 1 0.331469 0.667560 0.390281 1 S S59 1 0.414622 0.791639 0.389279 1 S S60 1 0.499367 0.916355 0.388019 1 S S61 1 0.083333 0.039874 0.390786 1 S S62 1 0.166353 0.165894 0.388016 1 S S63 1 0.249665 0.291600 0.387057 1 S S64 1 0.332786 0.417211 0.387055 1 S S65 1 0.415965 0.542302 0.387351 1 S S66 1 0.499345 0.666935 0.387397 1 S S67 1 0.583333 0.791640 0.387480 1 S S68 1 0.667299 0.916354 0.388020 1 S S69 1 0.248830 0.040081 0.389729 1 S S70 1 0.332819 0.166090 0.387225 1 S S71 1 0.416351 0.291678 0.386370 1 S S72 1 0.499771 0.416970 0.386293 1 S S73 1 0.583333 0.542036 0.386645 1 S S74 1 0.667322 0.666935 0.387397 1 S S75 1 0.752045 0.791639 0.389279 1 S S76 1 0.835092 0.915811 0.391498 1 S S77 1 0.415977 0.041107 0.387998 1 S S78 1 0.499827 0.166411 0.386607 1 S S79 1 0.583333 0.291702 0.386078 1 S S80 1 0.666895 0.416970 0.386293 1 S S81 1 0.750702 0.542302 0.387351 1 S S82 1 0.835197 0.667560 0.390281 1 S S83 1 0.922962 0.792191 0.395181 1 S S84 1 0.002623 0.911807 0.395433 1 S S85 1 0.583333 0.041276 0.387340 1 S S86 1 0.666840 0.166411 0.386607 1 S S87 1 0.750316 0.291679 0.386370 1 S S88 1 0.833881 0.417211 0.387055 1 S S89 1 0.917817 0.543266 0.389557 1 S S90 1 0.003660 0.670968 0.395428 1 S S91 1 0.750690 0.041107 0.387998 1 S S92 1 0.833848 0.166090 0.387225 1 S S93 1 0.917001 0.291600 0.387056 1 S S94 1 0.000270 0.417359 0.388190 1 S S95 1 0.917837 0.040081 0.389728 1 S S96 1 0.000314 0.165894 0.388016 1 S S97 1 0.083334 0.791622 0.626953 1 S S98 1 0.169211 0.917973 0.618433 1 S S99 1 0.083333 0.539804 0.612850 1 S S100 1 0.166898 0.664173 0.618364 1 S S101 1 0.252647 0.792745 0.618138 1 S S102 1 0.335210 0.917499 0.612522 1 S S103 1 0.083333 0.291383 0.608891 1 S S104 1 0.166928 0.415975 0.609659 1 S S105 1 0.250534 0.541318 0.610784 1 S S106 1 0.333778 0.666524 0.611355 1 S S107 1 0.417283 0.791456 0.610468 1 S S108 1 0.500576 0.916783 0.609480 1 S S109 1 0.083333 0.041912 0.611902 1 S S110 1 0.166798 0.166695 0.609407 1 S S111 1 0.250193 0.291505 0.608465 1 S S112 1 0.333501 0.416601 0.608383 1 S S113 1 0.416852 0.541603 0.608730 1 S S114 1 0.500181 0.666699 0.608759 1 S S115 1 0.583333 0.791571 0.608691 1 S S116 1 0.666090 0.916782 0.609479 1 S S117 1 0.250210 0.042112 0.610946 1 S S118 1 0.333467 0.166793 0.608586 1 S S119 1 0.416749 0.291758 0.607727 1 S S120 1 0.500047 0.416713 0.607642 1 S S121 1 0.583333 0.541725 0.607955 1 S S122 1 0.666485 0.666698 0.608759 1 S S123 1 0.749383 0.791456 0.610468 1 S S124 1 0.831457 0.917499 0.612522 1 S S125 1 0.417190 0.042177 0.609454 1 S S126 1 0.500096 0.166967 0.608031 1 S S127 1 0.583334 0.291823 0.607479 1 S S128 1 0.666620 0.416713 0.607642 1 S S129 1 0.749815 0.541603 0.608731 1 S S130 1 0.832888 0.666524 0.611355 1 S S131 1 0.914019 0.792745 0.618138 1 S S132 1 -0.002544 0.917973 0.618433 1 S S133 1 0.583333 0.041925 0.608662 1 S S134 1 0.666570 0.166967 0.608031 1 S S135 1 0.749918 0.291758 0.607726 1 S S136 1 0.833165 0.416600 0.608383 1 S S137 1 0.916133 0.541318 0.610785 1 S S138 1 -0.000231 0.664173 0.618364 1 S S139 1 0.749477 0.042178 0.609454 1 S S140 1 0.833199 0.166793 0.608585 1 S S141 1 0.916475 0.291505 0.608464 1 S S142 1 -0.000262 0.415975 0.609659 1 S S143 1 0.916456 0.042112 0.610946 1 S S144 1 -0.000131 0.166695 0.609407 1