# generated using pymatgen data_NbW48S95 _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 NbW48S95 _chemical_formula_sum 'Nb1 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 Nb Nb1 1 0.083413 0.806677 0.377570 1 W W2 1 0.004376 0.751167 0.513421 1 W W3 1 0.083307 0.875130 0.522602 1 W W4 1 0.999864 0.500186 0.500680 1 W W5 1 0.083335 0.625986 0.507202 1 W W6 1 0.162286 0.751129 0.513430 1 W W7 1 0.249738 0.874571 0.507243 1 W W8 1 0.000063 0.250023 0.497609 1 W W9 1 0.083342 0.375187 0.498289 1 W W10 1 0.166812 0.500180 0.500675 1 W W11 1 0.249050 0.625845 0.502739 1 W W12 1 0.331723 0.750174 0.501460 1 W W13 1 0.416131 0.874303 0.500045 1 W W14 1 0.001055 0.999128 0.504721 1 W W15 1 0.083339 0.124350 0.499983 1 W W16 1 0.166617 0.250030 0.497614 1 W W17 1 0.249684 0.375177 0.497380 1 W W18 1 0.333163 0.500547 0.498036 1 W W19 1 0.416209 0.625197 0.498441 1 W W20 1 0.499452 0.749794 0.498137 1 W W21 1 0.583315 0.874379 0.498290 1 W W22 1 0.165594 0.999128 0.504690 1 W W23 1 0.249533 0.124668 0.498693 1 W W24 1 0.333195 0.249628 0.496477 1 W W25 1 0.416653 0.375081 0.495972 1 W W26 1 0.499719 0.500207 0.496416 1 W W27 1 0.583340 0.625145 0.497157 1 W W28 1 0.667201 0.749793 0.498191 1 W W29 1 0.750499 0.874299 0.500138 1 W W30 1 0.332986 0.999400 0.500612 1 W W31 1 0.416415 0.124543 0.497180 1 W W32 1 0.499683 0.249754 0.495601 1 W W33 1 0.583348 0.374966 0.495444 1 W W34 1 0.666970 0.500212 0.496439 1 W W35 1 0.750468 0.625195 0.498476 1 W W36 1 0.834918 0.750177 0.501545 1 W W37 1 0.916887 0.874577 0.507348 1 W W38 1 0.499694 0.999385 0.498175 1 W W39 1 0.583333 0.124289 0.496531 1 W W40 1 0.666994 0.249756 0.495611 1 W W41 1 0.750036 0.375087 0.496003 1 W W42 1 0.833529 0.500552 0.498061 1 W W43 1 0.917637 0.625859 0.502749 1 W W44 1 0.666957 0.999382 0.498207 1 W W45 1 0.750249 0.124542 0.497218 1 W W46 1 0.833483 0.249630 0.496507 1 W W47 1 0.917005 0.375177 0.497392 1 W W48 1 0.833658 0.999408 0.500688 1 W W49 1 0.917135 0.124673 0.498728 1 S S50 1 0.163444 0.911337 0.397467 1 S S51 1 0.083334 0.544047 0.392637 1 S S52 1 0.163125 0.670454 0.396270 1 S S53 1 0.241806 0.792510 0.394218 1 S S54 1 0.331003 0.915360 0.391779 1 S S55 1 0.083340 0.291880 0.387035 1 S S56 1 0.166201 0.417824 0.387878 1 S S57 1 0.248677 0.543492 0.389754 1 S S58 1 0.331114 0.667479 0.390126 1 S S59 1 0.414253 0.791355 0.388898 1 S S60 1 0.499173 0.915672 0.388057 1 S S61 1 0.083317 0.039679 0.391918 1 S S62 1 0.166051 0.165798 0.388000 1 S S63 1 0.249562 0.291712 0.386456 1 S S64 1 0.332640 0.417379 0.386612 1 S S65 1 0.415758 0.542467 0.386759 1 S S66 1 0.499292 0.666900 0.387082 1 S S67 1 0.583341 0.791235 0.387438 1 S S68 1 0.667488 0.915660 0.388103 1 S S69 1 0.248036 0.039531 0.390820 1 S S70 1 0.332483 0.165582 0.386674 1 S S71 1 0.416096 0.291535 0.385355 1 S S72 1 0.499790 0.417032 0.385304 1 S S73 1 0.583350 0.542064 0.386079 1 S S74 1 0.667396 0.666909 0.387116 1 S S75 1 0.752399 0.791358 0.388976 1 S S76 1 0.835624 0.915360 0.391880 1 S S77 1 0.415476 0.040373 0.387816 1 S S78 1 0.499706 0.165748 0.385842 1 S S79 1 0.583344 0.291281 0.385081 1 S S80 1 0.666916 0.417043 0.385326 1 S S81 1 0.750934 0.542468 0.386787 1 S S82 1 0.835555 0.667494 0.390175 1 S S83 1 0.924773 0.792530 0.394315 1 S S84 1 0.003143 0.911326 0.397542 1 S S85 1 0.583339 0.040330 0.386943 1 S S86 1 0.666973 0.165746 0.385856 1 S S87 1 0.750589 0.291543 0.385383 1 S S88 1 0.834047 0.417384 0.386641 1 S S89 1 0.918002 0.543507 0.389764 1 S S90 1 0.003558 0.670493 0.396264 1 S S91 1 0.751188 0.040370 0.387861 1 S S92 1 0.834181 0.165582 0.386713 1 S S93 1 0.917110 0.291709 0.386467 1 S S94 1 0.000480 0.417827 0.387884 1 S S95 1 0.918603 0.039531 0.390868 1 S S96 1 0.000616 0.165785 0.388006 1 S S97 1 0.083335 0.791385 0.631663 1 S S98 1 0.171457 0.918968 0.622603 1 S S99 1 0.083338 0.539979 0.613183 1 S S100 1 0.167459 0.664921 0.619101 1 S S101 1 0.251469 0.791626 0.617653 1 S S102 1 0.335525 0.917082 0.613237 1 S S103 1 0.083338 0.291529 0.608442 1 S S104 1 0.166950 0.415989 0.609568 1 S S105 1 0.250800 0.541198 0.611120 1 S S106 1 0.334068 0.666645 0.611360 1 S S107 1 0.416785 0.790912 0.610556 1 S S108 1 0.500434 0.916249 0.609424 1 S S109 1 0.083340 0.042721 0.614421 1 S S110 1 0.166823 0.167147 0.609396 1 S S111 1 0.250364 0.291590 0.607646 1 S S112 1 0.333681 0.416453 0.607480 1 S S113 1 0.417015 0.541569 0.608390 1 S S114 1 0.500224 0.666451 0.608582 1 S S115 1 0.583306 0.791051 0.608813 1 S S116 1 0.666165 0.916247 0.609464 1 S S117 1 0.250447 0.042529 0.611705 1 S S118 1 0.333536 0.166734 0.608028 1 S S119 1 0.416727 0.291633 0.606452 1 S S120 1 0.500200 0.416549 0.606395 1 S S121 1 0.583333 0.541452 0.607106 1 S S122 1 0.666440 0.666436 0.608616 1 S S123 1 0.749845 0.790908 0.610649 1 S S124 1 0.831093 0.917096 0.613338 1 S S125 1 0.417138 0.041911 0.609318 1 S S126 1 0.500162 0.166655 0.606797 1 S S127 1 0.583338 0.291453 0.605783 1 S S128 1 0.666485 0.416556 0.606419 1 S S129 1 0.749673 0.541566 0.608420 1 S S130 1 0.832615 0.666624 0.611404 1 S S131 1 0.915199 0.791617 0.617724 1 S S132 1 0.995197 0.918988 0.622665 1 S S133 1 0.583320 0.041419 0.608189 1 S S134 1 0.666493 0.166659 0.606812 1 S S135 1 0.749946 0.291634 0.606478 1 S S136 1 0.833018 0.416454 0.607507 1 S S137 1 0.915892 0.541213 0.611135 1 S S138 1 0.999223 0.664956 0.619091 1 S S139 1 0.749499 0.041916 0.609372 1 S S140 1 0.833130 0.166739 0.608068 1 S S141 1 0.916329 0.291587 0.607655 1 S S142 1 0.999741 0.415991 0.609573 1 S S143 1 0.916216 0.042545 0.611751 1 S S144 1 0.999871 0.167147 0.609406 1