# generated using pymatgen data_ScW48S95 _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 ScW48S95 _chemical_formula_sum 'Sc1 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 Sc Sc1 1 0.083130 0.805945 0.361071 1 W W2 1 0.003625 0.749696 0.510836 1 W W3 1 0.083352 0.876013 0.517275 1 W W4 1 0.000029 0.499949 0.500868 1 W W5 1 0.083330 0.625130 0.505695 1 W W6 1 0.163021 0.749732 0.510778 1 W W7 1 0.248972 0.874700 0.505656 1 W W8 1 0.000012 0.249827 0.499338 1 W W9 1 0.083334 0.374927 0.499615 1 W W10 1 0.166639 0.499950 0.500865 1 W W11 1 0.249088 0.625505 0.501587 1 W W12 1 0.331534 0.750080 0.500418 1 W W13 1 0.416289 0.874644 0.499179 1 W W14 1 0.000484 -0.000673 0.503424 1 W W15 1 0.083335 0.124737 0.500627 1 W W16 1 0.166657 0.249828 0.499337 1 W W17 1 0.249955 0.374945 0.498900 1 W W18 1 0.333017 0.500230 0.498720 1 W W19 1 0.416207 0.625186 0.498163 1 W W20 1 0.499482 0.749949 0.497349 1 W W21 1 0.583337 0.874780 0.497507 1 W W22 1 0.166194 -0.000674 0.503425 1 W W23 1 0.249850 0.124693 0.499622 1 W W24 1 0.333285 0.249847 0.498391 1 W W25 1 0.416584 0.375056 0.497877 1 W W26 1 0.499876 0.500156 0.497558 1 W W27 1 0.583332 0.625149 0.497176 1 W W28 1 0.667186 0.749948 0.497344 1 W W29 1 0.750387 0.874642 0.499173 1 W W30 1 0.333030 -0.000300 0.500364 1 W W31 1 0.416571 0.124757 0.498345 1 W W32 1 0.499981 0.249901 0.497648 1 W W33 1 0.583333 0.375043 0.497485 1 W W34 1 0.666789 0.500155 0.497559 1 W W35 1 0.750458 0.625185 0.498162 1 W W36 1 0.835138 0.750076 0.500414 1 W W37 1 0.917706 0.874692 0.505655 1 W W38 1 0.499856 -0.000307 0.498172 1 W W39 1 0.583336 0.124782 0.497768 1 W W40 1 0.666688 0.249901 0.497648 1 W W41 1 0.750083 0.375054 0.497877 1 W W42 1 0.833647 0.500227 0.498722 1 W W43 1 0.917574 0.625497 0.501593 1 W W44 1 0.666818 -0.000307 0.498171 1 W W45 1 0.750099 0.124757 0.498344 1 W W46 1 0.833385 0.249847 0.498392 1 W W47 1 0.916713 0.374944 0.498900 1 W W48 1 0.833645 -0.000302 0.500358 1 W W49 1 0.916821 0.124693 0.499621 1 S S50 1 0.163333 0.912505 0.395996 1 S S51 1 0.083333 0.542974 0.391963 1 S S52 1 0.163041 0.669731 0.394434 1 S S53 1 0.242399 0.791886 0.393507 1 S S54 1 0.330924 0.915684 0.391300 1 S S55 1 0.083334 0.291599 0.388742 1 S S56 1 0.166385 0.417112 0.389015 1 S S57 1 0.248799 0.542678 0.389612 1 S S58 1 0.331355 0.667125 0.389300 1 S S59 1 0.414410 0.791526 0.388201 1 S S60 1 0.499240 0.916297 0.387477 1 S S61 1 0.083340 0.040486 0.391752 1 S S62 1 0.166319 0.166119 0.389125 1 S S63 1 0.249651 0.291540 0.388134 1 S S64 1 0.332819 0.416933 0.387773 1 S S65 1 0.415938 0.541895 0.387384 1 S S66 1 0.499337 0.666679 0.386745 1 S S67 1 0.583333 0.791506 0.386724 1 S S68 1 0.667433 0.916297 0.387475 1 S S69 1 0.248644 0.040373 0.390428 1 S S70 1 0.332771 0.166176 0.388058 1 S S71 1 0.416357 0.291564 0.387249 1 S S72 1 0.499802 0.416726 0.386905 1 S S73 1 0.583332 0.541729 0.386699 1 S S74 1 0.667327 0.666676 0.386743 1 S S75 1 0.752260 0.791523 0.388198 1 S S76 1 0.835755 0.915681 0.391298 1 S S77 1 0.415746 0.041049 0.388180 1 S S78 1 0.499762 0.166328 0.387178 1 S S79 1 0.583334 0.291569 0.386865 1 S S80 1 0.666865 0.416726 0.386905 1 S S81 1 0.750726 0.541893 0.387385 1 S S82 1 0.835312 0.667121 0.389303 1 S S83 1 0.924294 0.791874 0.393493 1 S S84 1 0.003347 0.912511 0.395981 1 S S85 1 0.583336 0.041235 0.387336 1 S S86 1 0.666908 0.166329 0.387178 1 S S87 1 0.750312 0.291563 0.387249 1 S S88 1 0.833847 0.416932 0.387773 1 S S89 1 0.917866 0.542674 0.389616 1 S S90 1 0.003618 0.669723 0.394445 1 S S91 1 0.750926 0.041049 0.388178 1 S S92 1 0.833900 0.166176 0.388057 1 S S93 1 0.917019 0.291540 0.388133 1 S S94 1 0.000283 0.417112 0.389016 1 S S95 1 0.918032 0.040374 0.390425 1 S S96 1 0.000351 0.166119 0.389125 1 S S97 1 0.083334 0.791599 0.624871 1 S S98 1 0.170413 0.918581 0.620038 1 S S99 1 0.083336 0.540069 0.613181 1 S S100 1 0.167302 0.664901 0.617429 1 S S101 1 0.250931 0.791473 0.615973 1 S S102 1 0.334855 0.916789 0.611981 1 S S103 1 0.083335 0.291487 0.610103 1 S S104 1 0.166962 0.416079 0.610508 1 S S105 1 0.250536 0.541395 0.610985 1 S S106 1 0.333744 0.666724 0.610330 1 S S107 1 0.416630 0.791122 0.609286 1 S S108 1 0.500404 0.916324 0.608818 1 S S109 1 0.083335 0.042257 0.613192 1 S S110 1 0.166924 0.166775 0.610603 1 S S111 1 0.250327 0.291567 0.609538 1 S S112 1 0.333599 0.416667 0.609101 1 S S113 1 0.416856 0.541811 0.608751 1 S S114 1 0.500081 0.666742 0.608111 1 S S115 1 0.583337 0.791343 0.607769 1 S S116 1 0.666271 0.916323 0.608815 1 S S117 1 0.250497 0.042155 0.611624 1 S S118 1 0.333657 0.166675 0.609401 1 S S119 1 0.416888 0.291679 0.608609 1 S S120 1 0.500097 0.416790 0.608281 1 S S121 1 0.583332 0.541894 0.608021 1 S S122 1 0.666583 0.666742 0.608110 1 S S123 1 0.750039 0.791120 0.609280 1 S S124 1 0.831824 0.916788 0.611972 1 S S125 1 0.417185 0.041708 0.609566 1 S S126 1 0.500154 0.166633 0.608549 1 S S127 1 0.583334 0.291686 0.608267 1 S S128 1 0.666570 0.416789 0.608281 1 S S129 1 0.749808 0.541810 0.608752 1 S S130 1 0.832919 0.666724 0.610332 1 S S131 1 0.915722 0.791481 0.615990 1 S S132 1 -0.003732 0.918576 0.620027 1 S S133 1 0.583337 0.041475 0.608582 1 S S134 1 0.666517 0.166633 0.608549 1 S S135 1 0.749782 0.291678 0.608608 1 S S136 1 0.833067 0.416664 0.609101 1 S S137 1 0.916127 0.541386 0.610989 1 S S138 1 -0.000637 0.664864 0.617463 1 S S139 1 0.749489 0.041707 0.609563 1 S S140 1 0.833014 0.166674 0.609400 1 S S141 1 0.916344 0.291566 0.609539 1 S S142 1 -0.000294 0.416078 0.610508 1 S S143 1 0.916176 0.042153 0.611621 1 S S144 1 -0.000254 0.166774 0.610602 1