# 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 0.083170 0.799887 0.379292 1 W W2 1 0.003205 0.751350 0.514655 1 W W3 1 0.083345 0.874102 0.519869 1 W W4 1 0.000030 0.500092 0.500327 1 W W5 1 0.083336 0.625194 0.507013 1 W W6 1 0.163433 0.751375 0.514588 1 W W7 1 0.250130 0.874623 0.507473 1 W W8 1 0.000181 0.249809 0.497183 1 W W9 1 0.083335 0.375139 0.498013 1 W W10 1 0.166637 0.500095 0.500323 1 W W11 1 0.249238 0.625825 0.502711 1 W W12 1 0.331928 0.750161 0.502577 1 W W13 1 0.416488 0.874599 0.500686 1 W W14 1 0.000677 -0.001179 0.503165 1 W W15 1 0.083336 0.124554 0.498771 1 W W16 1 0.166487 0.249811 0.497183 1 W W17 1 0.249986 0.375018 0.497318 1 W W18 1 0.333089 0.500499 0.498035 1 W W19 1 0.416200 0.625189 0.498930 1 W W20 1 0.499716 0.749816 0.499059 1 W W21 1 0.583336 0.874772 0.498959 1 W W22 1 0.165996 -0.001175 0.503172 1 W W23 1 0.249762 0.124530 0.497931 1 W W24 1 0.333177 0.249949 0.496436 1 W W25 1 0.416440 0.375103 0.496186 1 W W26 1 0.499974 0.500170 0.496644 1 W W27 1 0.583334 0.625143 0.497717 1 W W28 1 0.666950 0.749817 0.499057 1 W W29 1 0.750181 0.874595 0.500681 1 W W30 1 0.333113 -0.000149 0.500245 1 W W31 1 0.416449 0.124762 0.496986 1 W W32 1 0.499995 0.249914 0.495761 1 W W33 1 0.583335 0.375235 0.495668 1 W W34 1 0.666691 0.500170 0.496646 1 W W35 1 0.750465 0.625187 0.498932 1 W W36 1 0.834745 0.750156 0.502576 1 W W37 1 0.916546 0.874625 0.507465 1 W W38 1 0.499982 -0.000341 0.498233 1 W W39 1 0.583336 0.124902 0.496467 1 W W40 1 0.666674 0.249915 0.495761 1 W W41 1 0.750226 0.375100 0.496188 1 W W42 1 0.833578 0.500496 0.498038 1 W W43 1 0.917424 0.625825 0.502721 1 W W44 1 0.666688 -0.000341 0.498231 1 W W45 1 0.750220 0.124760 0.496984 1 W W46 1 0.833494 0.249948 0.496437 1 W W47 1 0.916681 0.375019 0.497318 1 W W48 1 0.833562 -0.000151 0.500235 1 W W49 1 0.916908 0.124529 0.497928 1 S S50 1 0.163821 0.910808 0.397019 1 S S51 1 0.083332 0.543709 0.392011 1 S S52 1 0.162950 0.670854 0.396473 1 S S53 1 0.243026 0.792395 0.395399 1 S S54 1 0.331461 0.915446 0.392181 1 S S55 1 0.083333 0.291912 0.386619 1 S S56 1 0.166441 0.417595 0.387711 1 S S57 1 0.248738 0.543513 0.389598 1 S S58 1 0.331401 0.667668 0.390600 1 S S59 1 0.414633 0.791361 0.390011 1 S S60 1 0.499297 0.915816 0.388450 1 S S61 1 0.083337 0.039590 0.390824 1 S S62 1 0.166339 0.165837 0.387106 1 S S63 1 0.249552 0.291699 0.386191 1 S S64 1 0.332732 0.417463 0.386453 1 S S65 1 0.415975 0.542458 0.387008 1 S S66 1 0.499304 0.666973 0.387708 1 S S67 1 0.583332 0.791461 0.388305 1 S S68 1 0.667374 0.915817 0.388447 1 S S69 1 0.248434 0.039576 0.389709 1 S S70 1 0.332736 0.166007 0.386353 1 S S71 1 0.416333 0.291660 0.385394 1 S S72 1 0.499655 0.417054 0.385377 1 S S73 1 0.583332 0.542258 0.386129 1 S S74 1 0.667364 0.666974 0.387708 1 S S75 1 0.752039 0.791356 0.390011 1 S S76 1 0.835208 0.915444 0.392173 1 S S77 1 0.415929 0.040621 0.387641 1 S S78 1 0.499692 0.166132 0.385616 1 S S79 1 0.583334 0.291714 0.385011 1 S S80 1 0.667013 0.417055 0.385379 1 S S81 1 0.750692 0.542455 0.387012 1 S S82 1 0.835263 0.667664 0.390602 1 S S83 1 0.923666 0.792394 0.395382 1 S S84 1 0.002866 0.910796 0.396980 1 S S85 1 0.583333 0.040863 0.386852 1 S S86 1 0.666980 0.166135 0.385617 1 S S87 1 0.750337 0.291657 0.385394 1 S S88 1 0.833932 0.417461 0.386454 1 S S89 1 0.917930 0.543514 0.389605 1 S S90 1 0.003716 0.670849 0.396493 1 S S91 1 0.750741 0.040619 0.387637 1 S S92 1 0.833931 0.166007 0.386352 1 S S93 1 0.917117 0.291701 0.386192 1 S S94 1 0.000227 0.417593 0.387712 1 S S95 1 0.918240 0.039578 0.389703 1 S S96 1 0.000332 0.165836 0.387103 1 S S97 1 0.083335 0.791508 0.631586 1 S S98 1 0.170707 0.918859 0.621072 1 S S99 1 0.083334 0.539533 0.613110 1 S S100 1 0.167139 0.664243 0.618940 1 S S101 1 0.252320 0.792204 0.618814 1 S S102 1 0.335642 0.917738 0.613247 1 S S103 1 0.083333 0.291442 0.608146 1 S S104 1 0.167028 0.415818 0.609260 1 S S105 1 0.250617 0.541086 0.610888 1 S S106 1 0.333993 0.666375 0.611916 1 S S107 1 0.417230 0.791135 0.611339 1 S S108 1 0.500538 0.916784 0.610005 1 S S109 1 0.083332 0.042518 0.612303 1 S S110 1 0.166837 0.166828 0.608608 1 S S111 1 0.250109 0.291431 0.607614 1 S S112 1 0.333602 0.416540 0.607766 1 S S113 1 0.417068 0.541322 0.608532 1 S S114 1 0.500184 0.666269 0.609256 1 S S115 1 0.583333 0.791417 0.609661 1 S S116 1 0.666136 0.916784 0.610002 1 S S117 1 0.250189 0.042492 0.610841 1 S S118 1 0.333435 0.166876 0.607674 1 S S119 1 0.416826 0.291636 0.606686 1 S S120 1 0.500055 0.416531 0.606730 1 S S121 1 0.583331 0.541433 0.607655 1 S S122 1 0.666482 0.666271 0.609257 1 S S123 1 0.749439 0.791131 0.611336 1 S S124 1 0.831029 0.917737 0.613235 1 S S125 1 0.417284 0.042246 0.609123 1 S S126 1 0.500059 0.166879 0.606965 1 S S127 1 0.583334 0.291800 0.606228 1 S S128 1 0.666614 0.416532 0.606732 1 S S129 1 0.749599 0.541320 0.608535 1 S S130 1 0.832669 0.666375 0.611923 1 S S131 1 0.914328 0.792220 0.618830 1 S S132 1 -0.004028 0.918854 0.621061 1 S S133 1 0.583335 0.042073 0.608249 1 S S134 1 0.666614 0.166880 0.606965 1 S S135 1 0.749844 0.291633 0.606687 1 S S136 1 0.833063 0.416536 0.607769 1 S S137 1 0.916049 0.541082 0.610891 1 S S138 1 -0.000468 0.664211 0.618970 1 S S139 1 0.749390 0.042242 0.609119 1 S S140 1 0.833234 0.166873 0.607672 1 S S141 1 0.916561 0.291432 0.607615 1 S S142 1 -0.000359 0.415815 0.609262 1 S S143 1 0.916486 0.042490 0.610834 1 S S144 1 -0.000167 0.166826 0.608609 1