# 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 0.052086 0.809552 0.349008 1 W W2 1 0.003046 0.749560 0.511244 1 W W3 1 0.085036 0.873428 0.512658 1 W W4 1 0.000172 0.500575 0.500797 1 W W5 1 0.083326 0.626820 0.504572 1 W W6 1 0.163190 0.751584 0.508668 1 W W7 1 0.248207 0.874035 0.504528 1 W W8 1 0.000346 0.250250 0.500321 1 W W9 1 0.083559 0.375523 0.500446 1 W W10 1 0.166945 0.500572 0.500693 1 W W11 1 0.249463 0.625931 0.500492 1 W W12 1 0.332179 0.749863 0.499968 1 W W13 1 0.416578 0.874313 0.499522 1 W W14 1 0.001048 0.999871 0.501843 1 W W15 1 0.083699 0.125050 0.500757 1 W W16 1 0.166873 0.250164 0.500269 1 W W17 1 0.250070 0.375280 0.499703 1 W W18 1 0.333216 0.500466 0.498816 1 W W19 1 0.416623 0.624991 0.498029 1 W W20 1 0.499695 0.749655 0.497589 1 W W21 1 0.583666 0.874364 0.498091 1 W W22 1 0.166325 0.999065 0.502106 1 W W23 1 0.249891 0.124704 0.500232 1 W W24 1 0.333433 0.249853 0.499528 1 W W25 1 0.416749 0.375007 0.498726 1 W W26 1 0.500020 0.499980 0.497778 1 W W27 1 0.583331 0.624858 0.497174 1 W W28 1 0.667028 0.749573 0.497319 1 W W29 1 0.750999 0.874182 0.498831 1 W W30 1 0.333123 0.999448 0.500690 1 W W31 1 0.416760 0.124398 0.499562 1 W W32 1 0.500158 0.249618 0.499022 1 W W33 1 0.583519 0.374868 0.498365 1 W W34 1 0.666815 0.499980 0.497767 1 W W35 1 0.750190 0.624878 0.497837 1 W W36 1 0.834248 0.749416 0.499442 1 W W37 1 0.918257 0.874210 0.503180 1 W W38 1 0.500112 0.999273 0.499214 1 W W39 1 0.583745 0.124354 0.499191 1 W W40 1 0.667088 0.249673 0.499079 1 W W41 1 0.750313 0.375034 0.498774 1 W W42 1 0.833538 0.500360 0.498793 1 W W43 1 0.917400 0.625797 0.500671 1 W W44 1 0.667378 0.999261 0.499006 1 W W45 1 0.750667 0.124537 0.499524 1 W W46 1 0.833804 0.249978 0.499655 1 W W47 1 0.917052 0.375358 0.499803 1 W W48 1 0.834531 0.999394 0.500081 1 W W49 1 0.917308 0.124861 0.500194 1 S S50 1 0.164535 0.912678 0.393827 1 S S51 1 0.083589 0.543754 0.391769 1 S S52 1 0.163773 0.670566 0.393640 1 S S53 1 0.244307 0.791849 0.393452 1 S S54 1 0.331227 0.915426 0.391328 1 S S55 1 0.083616 0.292057 0.389735 1 S S56 1 0.166539 0.417355 0.389604 1 S S57 1 0.249140 0.542729 0.389210 1 S S58 1 0.332224 0.667020 0.388660 1 S S59 1 0.415121 0.791509 0.388171 1 S S60 1 0.499609 0.916160 0.388179 1 S S61 1 0.084005 0.041365 0.390769 1 S S62 1 0.166745 0.166618 0.389686 1 S S63 1 0.249929 0.291752 0.389208 1 S S64 1 0.333055 0.416839 0.388490 1 S S65 1 0.416216 0.541665 0.387353 1 S S66 1 0.499628 0.666547 0.386629 1 S S67 1 0.583317 0.791354 0.386864 1 S S68 1 0.667640 0.916087 0.387930 1 S S69 1 0.249300 0.040609 0.390364 1 S S70 1 0.333177 0.166132 0.389221 1 S S71 1 0.416594 0.291309 0.388551 1 S S72 1 0.499979 0.416361 0.387629 1 S S73 1 0.583404 0.541376 0.386756 1 S S74 1 0.666985 0.666379 0.386497 1 S S75 1 0.751420 0.791209 0.387665 1 S S76 1 0.835736 0.915719 0.389964 1 S S77 1 0.416166 0.040812 0.389131 1 S S78 1 0.500115 0.165996 0.388733 1 S S79 1 0.583643 0.291118 0.388336 1 S S80 1 0.667001 0.416326 0.387634 1 S S81 1 0.750538 0.541522 0.387234 1 S S82 1 0.834544 0.666455 0.388376 1 S S83 1 0.922055 0.791225 0.390618 1 S S84 1 0.002985 0.914105 0.392088 1 S S85 1 0.583710 0.040911 0.388549 1 S S86 1 0.667242 0.166047 0.388717 1 S S87 1 0.750592 0.291409 0.388581 1 S S88 1 0.834041 0.416783 0.388476 1 S S89 1 0.917746 0.542586 0.389346 1 S S90 1 0.003299 0.669971 0.393125 1 S S91 1 0.751211 0.041025 0.388943 1 S S92 1 0.834115 0.166396 0.389186 1 S S93 1 0.917253 0.291820 0.389286 1 S S94 1 0.000539 0.417433 0.389635 1 S S95 1 0.918033 0.041163 0.389978 1 S S96 1 0.000572 0.166748 0.389727 1 S S97 1 0.083418 0.791484 0.623875 1 S S98 1 0.168274 0.917972 0.618117 1 S S99 1 0.083706 0.541424 0.612325 1 S S100 1 0.168114 0.667116 0.615503 1 S S101 1 0.250448 0.790263 0.615192 1 S S102 1 0.334372 0.916170 0.611737 1 S S103 1 0.083653 0.291991 0.611032 1 S S104 1 0.167138 0.416940 0.611021 1 S S105 1 0.250655 0.542145 0.610695 1 S S106 1 0.334078 0.666458 0.609970 1 S S107 1 0.416925 0.790869 0.609639 1 S S108 1 0.500638 0.915804 0.609563 1 S S109 1 0.083489 0.042051 0.612334 1 S S110 1 0.167049 0.166850 0.611222 1 S S111 1 0.250450 0.291895 0.610472 1 S S112 1 0.333777 0.417053 0.609606 1 S S113 1 0.417053 0.541826 0.608885 1 S S114 1 0.500264 0.666453 0.608310 1 S S115 1 0.583517 0.790906 0.608222 1 S S116 1 0.667073 0.915685 0.609221 1 S S117 1 0.250277 0.041742 0.611532 1 S S118 1 0.333690 0.166442 0.610305 1 S S119 1 0.416979 0.291672 0.609634 1 S S120 1 0.500255 0.416855 0.608858 1 S S121 1 0.583433 0.541740 0.608224 1 S S122 1 0.666502 0.666424 0.608149 1 S S123 1 0.750086 0.790671 0.609132 1 S S124 1 0.833296 0.916117 0.610958 1 S S125 1 0.417146 0.041122 0.610498 1 S S126 1 0.500372 0.166236 0.609766 1 S S127 1 0.583598 0.291561 0.609297 1 S S128 1 0.666704 0.416844 0.608885 1 S S129 1 0.749740 0.541811 0.608875 1 S S130 1 0.832610 0.666580 0.609914 1 S S131 1 0.915437 0.791309 0.614699 1 S S132 1 0.999139 0.917483 0.616218 1 S S133 1 0.583836 0.040838 0.609662 1 S S134 1 0.667000 0.166227 0.609820 1 S S135 1 0.750165 0.291789 0.609762 1 S S136 1 0.833270 0.417040 0.609714 1 S S137 1 0.916061 0.541826 0.610661 1 S S138 1 0.998961 0.665117 0.617123 1 S S139 1 0.750493 0.041058 0.610121 1 S S140 1 0.833643 0.166562 0.610442 1 S S141 1 0.916763 0.291958 0.610610 1 S S142 1 0.000006 0.416992 0.611133 1 S S143 1 0.917213 0.041703 0.611459 1 S S144 1 0.000220 0.166917 0.611199 1