# generated using pymatgen data_W49S95 _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 W49S95 _chemical_formula_sum 'W49 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 W W1 1 0.999276 0.749911 0.520157 1 W W2 1 0.083056 0.875529 0.520156 1 W W3 1 0.000395 0.500075 0.500254 1 W W4 1 0.084379 0.625006 0.506365 1 W W5 1 0.161662 0.752493 0.507302 1 W W6 1 0.250566 0.874158 0.507159 1 W W7 1 0.000354 0.249900 0.496526 1 W W8 1 0.083648 0.375000 0.497298 1 W W9 1 0.167029 0.500027 0.499734 1 W W10 1 0.249346 0.625979 0.501781 1 W W11 1 0.332065 0.749899 0.502567 1 W W12 1 0.416903 0.874593 0.501631 1 W W13 1 0.001097 0.998854 0.503992 1 W W14 1 0.083619 0.124597 0.499309 1 W W15 1 0.166876 0.249830 0.496815 1 W W16 1 0.250222 0.374969 0.496401 1 W W17 1 0.333188 0.500350 0.497526 1 W W18 1 0.416370 0.625077 0.499033 1 W W19 1 0.499679 0.749749 0.500006 1 W W20 1 0.583552 0.874585 0.500076 1 W W21 1 0.166569 0.999131 0.504856 1 W W22 1 0.250150 0.124608 0.498597 1 W W23 1 0.333492 0.249809 0.495547 1 W W24 1 0.416735 0.375061 0.494804 1 W W25 1 0.500003 0.500072 0.496003 1 W W26 1 0.583388 0.624911 0.498170 1 W W27 1 0.666933 0.749669 0.500215 1 W W28 1 0.750289 0.874554 0.502185 1 W W29 1 0.333587 0.999632 0.501445 1 W W30 1 0.416902 0.124740 0.496952 1 W W31 1 0.500207 0.249915 0.494211 1 W W32 1 0.583514 0.375038 0.493909 1 W W33 1 0.666875 0.500089 0.496083 1 W W34 1 0.750446 0.625056 0.499824 1 W W35 1 0.834905 0.749786 0.504641 1 W W36 1 0.916205 0.875231 0.509392 1 W W37 1 0.500331 0.999659 0.498981 1 W W38 1 0.583673 0.124806 0.495957 1 W W39 1 0.666968 0.249977 0.493980 1 W W40 1 0.750317 0.375093 0.494564 1 W W41 1 0.833744 0.500198 0.497861 1 W W42 1 0.917428 0.625554 0.504498 1 W W43 1 0.667099 0.999710 0.498894 1 W W44 1 0.750433 0.124921 0.496444 1 W W45 1 0.833730 0.249945 0.495076 1 W W46 1 0.917006 0.375063 0.496264 1 W W47 1 0.833888 0.999921 0.501118 1 W W48 1 0.917234 0.124774 0.497825 1 W W49 1 0.057872 0.804302 0.383118 1 S S50 1 0.164537 0.911977 0.399601 1 S S51 1 0.083638 0.543523 0.391594 1 S S52 1 0.163702 0.670441 0.394409 1 S S53 1 0.245090 0.792098 0.394962 1 S S54 1 0.332067 0.915408 0.392913 1 S S55 1 0.083704 0.291746 0.386035 1 S S56 1 0.166652 0.417578 0.386966 1 S S57 1 0.249028 0.543484 0.388963 1 S S58 1 0.331817 0.667666 0.390290 1 S S59 1 0.415027 0.791477 0.390715 1 S S60 1 0.499753 0.915718 0.389468 1 S S61 1 0.084064 0.039436 0.391917 1 S S62 1 0.166678 0.165569 0.387474 1 S S63 1 0.249777 0.291556 0.385394 1 S S64 1 0.332832 0.417513 0.385434 1 S S65 1 0.416022 0.542584 0.386687 1 S S66 1 0.499540 0.667082 0.388273 1 S S67 1 0.583445 0.791312 0.389402 1 S S68 1 0.667627 0.915583 0.389669 1 S S69 1 0.248922 0.039455 0.391069 1 S S70 1 0.332919 0.165545 0.386227 1 S S71 1 0.416348 0.291542 0.383951 1 S S72 1 0.499795 0.417249 0.383990 1 S S73 1 0.583452 0.542403 0.385898 1 S S74 1 0.667487 0.666996 0.388587 1 S S75 1 0.752353 0.791117 0.391797 1 S S76 1 0.834956 0.915475 0.393567 1 S S77 1 0.416148 0.040284 0.388378 1 S S78 1 0.499920 0.165707 0.384863 1 S S79 1 0.583486 0.291553 0.383051 1 S S80 1 0.667145 0.417341 0.383912 1 S S81 1 0.751000 0.542721 0.387131 1 S S82 1 0.835540 0.667507 0.392190 1 S S83 1 0.923938 0.793436 0.395650 1 S S84 1 0.001923 0.910040 0.395408 1 S S85 1 0.583681 0.040414 0.387204 1 S S86 1 0.667179 0.165806 0.384583 1 S S87 1 0.750727 0.291657 0.383594 1 S S88 1 0.834308 0.417647 0.385362 1 S S89 1 0.918109 0.543852 0.390243 1 S S90 1 0.003445 0.670804 0.399165 1 S S91 1 0.751168 0.040367 0.388060 1 S S92 1 0.834324 0.165746 0.385613 1 S S93 1 0.917515 0.291751 0.385065 1 S S94 1 0.000676 0.417809 0.387106 1 S S95 1 0.918629 0.039506 0.390413 1 S S96 1 0.000876 0.165693 0.387028 1 S S97 1 0.083456 0.791545 0.629020 1 S S98 1 0.171510 0.918525 0.622184 1 S S99 1 0.084116 0.539418 0.612754 1 S S100 1 0.167383 0.666974 0.615640 1 S S101 1 0.249787 0.790734 0.616175 1 S S102 1 0.335670 0.917194 0.614068 1 S S103 1 0.083549 0.291470 0.607531 1 S S104 1 0.167375 0.415670 0.608496 1 S S105 1 0.250696 0.541273 0.610279 1 S S106 1 0.333825 0.666055 0.611716 1 S S107 1 0.416884 0.791072 0.612027 1 S S108 1 0.500854 0.916863 0.610945 1 S S109 1 0.083363 0.042795 0.613375 1 S S110 1 0.167118 0.167216 0.608876 1 S S111 1 0.250657 0.291520 0.606834 1 S S112 1 0.333980 0.416230 0.606808 1 S S113 1 0.417122 0.540974 0.608188 1 S S114 1 0.500149 0.665954 0.609738 1 S S115 1 0.583232 0.791188 0.610737 1 S S116 1 0.666159 0.916955 0.611025 1 S S117 1 0.251062 0.042797 0.612054 1 S S118 1 0.334074 0.167216 0.607599 1 S S119 1 0.417261 0.291683 0.605312 1 S S120 1 0.500393 0.416145 0.605415 1 S S121 1 0.583377 0.540855 0.607402 1 S S122 1 0.666290 0.665929 0.610086 1 S S123 1 0.749226 0.790822 0.612662 1 S S124 1 0.830722 0.918281 0.615021 1 S S125 1 0.417770 0.042496 0.609767 1 S S126 1 0.500598 0.167293 0.606209 1 S S127 1 0.583616 0.291735 0.604475 1 S S128 1 0.666652 0.416097 0.605329 1 S S129 1 0.749648 0.540740 0.608557 1 S S130 1 0.832459 0.665898 0.613645 1 S S131 1 0.912405 0.792952 0.622494 1 S S132 1 0.996587 0.919403 0.622256 1 S S133 1 0.583739 0.042401 0.608566 1 S S134 1 0.666820 0.167371 0.605962 1 S S135 1 0.749947 0.291699 0.604982 1 S S136 1 0.833046 0.415967 0.606753 1 S S137 1 0.916165 0.540186 0.611274 1 S S138 1 0.000658 0.661886 0.621753 1 S S139 1 0.749697 0.042841 0.609390 1 S S140 1 0.833322 0.167308 0.606982 1 S S141 1 0.916513 0.291560 0.606504 1 S S142 1 0.999959 0.415570 0.608599 1 S S143 1 0.916971 0.043015 0.611230 1 S S144 1 0.999966 0.167278 0.608536 1