# generated using pymatgen data_LiW48S95 _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 LiW48S95 _chemical_formula_sum 'Li1 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 Li Li1 1 0.083333 0.791682 0.328542 1 W W2 1 0.003140 0.751654 0.508921 1 W W3 1 0.083333 0.871841 0.508922 1 W W4 1 0.000085 0.500929 0.500669 1 W W5 1 0.083333 0.627024 0.504518 1 W W6 1 0.163526 0.751654 0.508921 1 W W7 1 0.248171 0.874038 0.504265 1 W W8 1 0.000061 0.250049 0.499082 1 W W9 1 0.083333 0.375514 0.499607 1 W W10 1 0.166581 0.500929 0.500670 1 W W11 1 0.249340 0.626114 0.501042 1 W W12 1 0.332101 0.750034 0.500802 1 W W13 1 0.416028 0.874568 0.500393 1 W W14 1 0.000651 -0.001041 0.501030 1 W W15 1 0.083333 0.124640 0.499302 1 W W16 1 0.166606 0.250049 0.499081 1 W W17 1 0.249854 0.375382 0.499295 1 W W18 1 0.333029 0.500617 0.499223 1 W W19 1 0.416350 0.625258 0.498943 1 W W20 1 0.499616 0.749926 0.498910 1 W W21 1 0.583333 0.874699 0.499463 1 W W22 1 0.166016 -0.001041 0.501029 1 W W23 1 0.249611 0.124507 0.499344 1 W W24 1 0.333129 0.249900 0.499111 1 W W25 1 0.416498 0.375189 0.498913 1 W W26 1 0.499895 0.500209 0.498537 1 W W27 1 0.583333 0.625163 0.498359 1 W W28 1 0.667050 0.749926 0.498910 1 W W29 1 0.750639 0.874567 0.500394 1 W W30 1 0.332658 -0.000565 0.500566 1 W W31 1 0.416407 0.124636 0.499526 1 W W32 1 0.499893 0.249851 0.499151 1 W W33 1 0.583333 0.375061 0.498765 1 W W34 1 0.666772 0.500209 0.498537 1 W W35 1 0.750316 0.625258 0.498943 1 W W36 1 0.834565 0.750034 0.500803 1 W W37 1 0.918495 0.874038 0.504265 1 W W38 1 0.499739 -0.000458 0.499948 1 W W39 1 0.583333 0.124630 0.499624 1 W W40 1 0.666774 0.249851 0.499151 1 W W41 1 0.750169 0.375189 0.498913 1 W W42 1 0.833638 0.500618 0.499223 1 W W43 1 0.917327 0.626114 0.501042 1 W W44 1 0.666928 -0.000458 0.499948 1 W W45 1 0.750259 0.124637 0.499526 1 W W46 1 0.833538 0.249900 0.499112 1 W W47 1 0.916813 0.375382 0.499295 1 W W48 1 0.834009 -0.000565 0.500566 1 W W49 1 0.917056 0.124507 0.499344 1 S S50 1 0.164123 0.912462 0.393665 1 S S51 1 0.083333 0.544073 0.391557 1 S S52 1 0.163717 0.670724 0.393752 1 S S53 1 0.244563 0.791868 0.393588 1 S S54 1 0.331199 0.915490 0.391276 1 S S55 1 0.083333 0.292093 0.388678 1 S S56 1 0.166452 0.417783 0.389261 1 S S57 1 0.249099 0.543048 0.389570 1 S S58 1 0.332166 0.667263 0.389373 1 S S59 1 0.415160 0.791660 0.389242 1 S S60 1 0.499333 0.916231 0.389277 1 S S61 1 0.083333 0.040536 0.389604 1 S S62 1 0.166550 0.166379 0.388510 1 S S63 1 0.249869 0.291896 0.388567 1 S S64 1 0.332978 0.417172 0.388541 1 S S65 1 0.416206 0.542013 0.388100 1 S S66 1 0.499598 0.666853 0.387882 1 S S67 1 0.583333 0.791649 0.388391 1 S S68 1 0.667334 0.916231 0.389278 1 S S69 1 0.249201 0.040357 0.389561 1 S S70 1 0.333047 0.166202 0.388737 1 S S71 1 0.416500 0.291586 0.388519 1 S S72 1 0.499852 0.416707 0.388124 1 S S73 1 0.583333 0.541809 0.387767 1 S S74 1 0.667069 0.666853 0.387882 1 S S75 1 0.751507 0.791660 0.389242 1 S S76 1 0.835468 0.915490 0.391277 1 S S77 1 0.416038 0.040892 0.389434 1 S S78 1 0.499892 0.166199 0.388906 1 S S79 1 0.583333 0.291439 0.388486 1 S S80 1 0.666815 0.416707 0.388125 1 S S81 1 0.750461 0.542013 0.388100 1 S S82 1 0.834501 0.667263 0.389373 1 S S83 1 0.922103 0.791868 0.393588 1 S S84 1 0.002544 0.912462 0.393665 1 S S85 1 0.583333 0.041069 0.389307 1 S S86 1 0.666776 0.166199 0.388907 1 S S87 1 0.750167 0.291586 0.388519 1 S S88 1 0.833689 0.417172 0.388541 1 S S89 1 0.917567 0.543048 0.389569 1 S S90 1 0.002949 0.670724 0.393752 1 S S91 1 0.750628 0.040892 0.389434 1 S S92 1 0.833619 0.166202 0.388736 1 S S93 1 0.916797 0.291896 0.388568 1 S S94 1 0.000214 0.417783 0.389261 1 S S95 1 0.917466 0.040357 0.389562 1 S S96 1 0.000117 0.166379 0.388510 1 S S97 1 0.083333 0.791703 0.622634 1 S S98 1 0.165782 0.917049 0.615692 1 S S99 1 0.083333 0.541844 0.612408 1 S S100 1 0.167624 0.667303 0.615799 1 S S101 1 0.250095 0.790750 0.615594 1 S S102 1 0.333420 0.916495 0.612139 1 S S103 1 0.083334 0.291786 0.609791 1 S S104 1 0.166753 0.416942 0.610419 1 S S105 1 0.250301 0.542238 0.610954 1 S S106 1 0.333630 0.666685 0.610845 1 S S107 1 0.416572 0.791157 0.610618 1 S S108 1 0.499997 0.916170 0.610531 1 S S109 1 0.083334 0.041757 0.611020 1 S S110 1 0.166528 0.166616 0.609795 1 S S111 1 0.249920 0.291791 0.609728 1 S S112 1 0.333341 0.417053 0.609681 1 S S113 1 0.416759 0.541926 0.609520 1 S S114 1 0.500035 0.666608 0.609360 1 S S115 1 0.583333 0.791213 0.609613 1 S S116 1 0.666670 0.916170 0.610532 1 S S117 1 0.249483 0.041533 0.610883 1 S S118 1 0.332981 0.166489 0.609822 1 S S119 1 0.416533 0.291742 0.609563 1 S S120 1 0.499988 0.416878 0.609292 1 S S121 1 0.583333 0.541875 0.609063 1 S S122 1 0.666632 0.666608 0.609360 1 S S123 1 0.750094 0.791156 0.610618 1 S S124 1 0.833246 0.916495 0.612139 1 S S125 1 0.416428 0.041444 0.610566 1 S S126 1 0.499846 0.166517 0.609975 1 S S127 1 0.583333 0.291703 0.609493 1 S S128 1 0.666679 0.416878 0.609292 1 S S129 1 0.749907 0.541926 0.609520 1 S S130 1 0.833036 0.666685 0.610845 1 S S131 1 0.916572 0.790750 0.615594 1 S S132 1 0.000885 0.917049 0.615692 1 S S133 1 0.583333 0.041298 0.610411 1 S S134 1 0.666819 0.166517 0.609975 1 S S135 1 0.750134 0.291741 0.609563 1 S S136 1 0.833326 0.417053 0.609681 1 S S137 1 0.916366 0.542239 0.610954 1 S S138 1 -0.000958 0.667303 0.615799 1 S S139 1 0.750239 0.041444 0.610565 1 S S140 1 0.833685 0.166489 0.609822 1 S S141 1 0.916747 0.291791 0.609729 1 S S142 1 -0.000086 0.416942 0.610419 1 S S143 1 0.917184 0.041533 0.610884 1 S S144 1 0.000139 0.166616 0.609796 1