# 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 0.049782 0.810316 0.369141 1 W W2 1 0.001928 0.748875 0.511946 1 W W3 1 0.085254 0.874650 0.513845 1 W W4 1 0.000185 0.500404 0.501036 1 W W5 1 0.082942 0.626619 0.504814 1 W W6 1 0.162277 0.752110 0.507771 1 W W7 1 0.248355 0.874548 0.504983 1 W W8 1 0.000266 0.250202 0.500984 1 W W9 1 0.083431 0.375339 0.500827 1 W W10 1 0.167007 0.500438 0.500814 1 W W11 1 0.249190 0.626135 0.500368 1 W W12 1 0.331955 0.750120 0.499586 1 W W13 1 0.416828 0.874306 0.498909 1 W W14 1 0.001250 -0.000380 0.503032 1 W W15 1 0.083666 0.124673 0.501803 1 W W16 1 0.166908 0.249917 0.500765 1 W W17 1 0.249979 0.375310 0.499747 1 W W18 1 0.333002 0.500660 0.498557 1 W W19 1 0.416563 0.625192 0.497407 1 W W20 1 0.499752 0.749851 0.496527 1 W W21 1 0.583787 0.874245 0.496969 1 W W22 1 0.166351 0.999172 0.503565 1 W W23 1 0.249783 0.124798 0.500699 1 W W24 1 0.333321 0.249694 0.499341 1 W W25 1 0.416846 0.375015 0.498263 1 W W26 1 0.500058 0.500231 0.497104 1 W W27 1 0.583312 0.625064 0.496073 1 W W28 1 0.667298 0.749654 0.496155 1 W W29 1 0.751476 0.874121 0.498246 1 W W30 1 0.333326 0.999434 0.500805 1 W W31 1 0.416974 0.124209 0.499094 1 W W32 1 0.500155 0.249670 0.498340 1 W W33 1 0.583391 0.374917 0.497705 1 W W34 1 0.667019 0.500095 0.497026 1 W W35 1 0.750560 0.625051 0.497086 1 W W36 1 0.834553 0.749405 0.499327 1 W W37 1 0.917356 0.874692 0.503469 1 W W38 1 0.500251 0.999240 0.498419 1 W W39 1 0.583749 0.124093 0.498444 1 W W40 1 0.667271 0.249519 0.498537 1 W W41 1 0.750352 0.375114 0.498351 1 W W42 1 0.833396 0.500356 0.498494 1 W W43 1 0.917390 0.625746 0.501095 1 W W44 1 0.667628 0.999116 0.498323 1 W W45 1 0.750787 0.124530 0.499342 1 W W46 1 0.833738 0.249701 0.499752 1 W W47 1 0.917184 0.375164 0.499944 1 W W48 1 0.834773 0.999079 0.500277 1 W W49 1 0.917436 0.124600 0.500878 1 S S50 1 0.164649 0.913422 0.394828 1 S S51 1 0.083598 0.543608 0.392021 1 S S52 1 0.163259 0.670694 0.393690 1 S S53 1 0.243917 0.792420 0.393519 1 S S54 1 0.331188 0.915514 0.391300 1 S S55 1 0.083597 0.291747 0.390369 1 S S56 1 0.166256 0.417189 0.389830 1 S S57 1 0.248824 0.542965 0.389171 1 S S58 1 0.331828 0.667250 0.388408 1 S S59 1 0.414740 0.791588 0.387475 1 S S60 1 0.499674 0.916190 0.387270 1 S S61 1 0.084077 0.041035 0.391802 1 S S62 1 0.166356 0.166279 0.390372 1 S S63 1 0.249624 0.291687 0.389478 1 S S64 1 0.332910 0.416872 0.388495 1 S S65 1 0.415907 0.541810 0.387021 1 S S66 1 0.499472 0.666766 0.385774 1 S S67 1 0.583570 0.791338 0.385656 1 S S68 1 0.668023 0.915909 0.387161 1 S S69 1 0.248975 0.040589 0.391165 1 S S70 1 0.332991 0.165871 0.389264 1 S S71 1 0.416287 0.291237 0.388247 1 S S72 1 0.499897 0.416586 0.387177 1 S S73 1 0.583580 0.541449 0.386067 1 S S74 1 0.667290 0.666410 0.385542 1 S S75 1 0.752217 0.791219 0.386911 1 S S76 1 0.835837 0.915955 0.389336 1 S S77 1 0.415945 0.040620 0.388690 1 S S78 1 0.500107 0.165944 0.388199 1 S S79 1 0.583820 0.291042 0.387897 1 S S80 1 0.667036 0.416325 0.387196 1 S S81 1 0.750850 0.541705 0.386612 1 S S82 1 0.835224 0.666577 0.388004 1 S S83 1 0.922664 0.792051 0.389161 1 S S84 1 0.002725 0.913522 0.391161 1 S S85 1 0.584026 0.040661 0.387796 1 S S86 1 0.667407 0.165813 0.388317 1 S S87 1 0.750848 0.291370 0.388435 1 S S88 1 0.834377 0.416660 0.388397 1 S S89 1 0.917880 0.542596 0.389541 1 S S90 1 0.002935 0.669697 0.393462 1 S S91 1 0.751777 0.040987 0.388818 1 S S92 1 0.834577 0.166068 0.389396 1 S S93 1 0.917322 0.291514 0.389656 1 S S94 1 0.000602 0.417360 0.389889 1 S S95 1 0.918589 0.040807 0.390652 1 S S96 1 0.000700 0.166519 0.390683 1 S S97 1 0.082944 0.791616 0.624054 1 S S98 1 0.169742 0.918126 0.619733 1 S S99 1 0.083847 0.541201 0.612508 1 S S100 1 0.167707 0.667543 0.615062 1 S S101 1 0.250030 0.790376 0.614726 1 S S102 1 0.335090 0.916097 0.611755 1 S S103 1 0.083745 0.291822 0.611478 1 S S104 1 0.167100 0.416844 0.611167 1 S S105 1 0.250564 0.542447 0.610606 1 S S106 1 0.334088 0.666665 0.609501 1 S S107 1 0.416977 0.790890 0.608950 1 S S108 1 0.501033 0.915748 0.608663 1 S S109 1 0.083358 0.041803 0.613908 1 S S110 1 0.167053 0.166702 0.611980 1 S S111 1 0.250601 0.291918 0.610438 1 S S112 1 0.333966 0.417134 0.609162 1 S S113 1 0.417036 0.542066 0.608234 1 S S114 1 0.500410 0.666775 0.607269 1 S S115 1 0.583804 0.790856 0.607060 1 S S116 1 0.667109 0.915395 0.608279 1 S S117 1 0.250817 0.041948 0.612173 1 S S118 1 0.334104 0.166311 0.610101 1 S S119 1 0.417001 0.291621 0.608985 1 S S120 1 0.500319 0.417140 0.608129 1 S S121 1 0.583641 0.542034 0.607202 1 S S122 1 0.666536 0.666580 0.606971 1 S S123 1 0.750146 0.790557 0.608525 1 S S124 1 0.832835 0.916093 0.611474 1 S S125 1 0.417521 0.040985 0.610092 1 S S126 1 0.500550 0.166231 0.608929 1 S S127 1 0.583693 0.291516 0.608455 1 S S128 1 0.666572 0.416971 0.608109 1 S S129 1 0.749728 0.542118 0.608307 1 S S130 1 0.832589 0.666748 0.609989 1 S S131 1 0.914831 0.791996 0.615033 1 S S132 1 0.998036 0.917220 0.617158 1 S S133 1 0.584077 0.040576 0.608851 1 S S134 1 0.666805 0.166049 0.609190 1 S S135 1 0.750011 0.291878 0.609309 1 S S136 1 0.833230 0.417025 0.609389 1 S S137 1 0.915809 0.541565 0.610706 1 S S138 1 0.999281 0.664035 0.618145 1 S S139 1 0.750451 0.040969 0.609788 1 S S140 1 0.833549 0.166352 0.610691 1 S S141 1 0.916462 0.291826 0.610866 1 S S142 1 0.999918 0.416943 0.611396 1 S S143 1 0.917180 0.041423 0.612250 1 S S144 1 0.000108 0.166856 0.611961 1