# generated using pymatgen data_W47SeS96 _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 W47SeS96 _chemical_formula_sum 'W47 Se1 S96' _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 0.087441 0.879077 0.499991 1 W W2 1 0.000131 0.497964 0.500021 1 W W3 1 0.084768 0.621130 0.500018 1 W W4 1 0.170799 0.750688 0.500002 1 W W5 1 0.251581 0.875930 0.499991 1 W W6 1 -0.000032 0.249802 0.500000 1 W W7 1 0.083698 0.374104 0.500008 1 W W8 1 0.167465 0.498610 0.500016 1 W W9 1 0.250796 0.624433 0.500008 1 W W10 1 0.334493 0.750072 0.499997 1 W W11 1 0.416932 0.875493 0.499994 1 W W12 1 -0.000516 0.000231 0.499985 1 W W13 1 0.083439 0.125333 0.499989 1 W W14 1 0.166865 0.249904 0.499997 1 W W15 1 0.250437 0.374592 0.500004 1 W W16 1 0.333730 0.499686 0.500007 1 W W17 1 0.416934 0.624755 0.500002 1 W W18 1 0.499605 0.750119 0.499995 1 W W19 1 0.582172 0.875716 0.499993 1 W W20 1 0.167527 0.001660 0.499984 1 W W21 1 0.250315 0.125887 0.499989 1 W W22 1 0.333593 0.250300 0.499995 1 W W23 1 0.416811 0.375017 0.500001 1 W W24 1 0.499955 0.499870 0.500005 1 W W25 1 0.583062 0.624971 0.500003 1 W W26 1 0.664617 0.750268 0.499997 1 W W27 1 0.747422 0.876409 0.499989 1 W W28 1 0.333723 0.000981 0.499989 1 W W29 1 0.416648 0.125627 0.499991 1 W W30 1 0.499856 0.250363 0.499996 1 W W31 1 0.583129 0.375043 0.500005 1 W W32 1 0.666356 0.499666 0.500010 1 W W33 1 0.749582 0.625130 0.500010 1 W W34 1 0.829350 0.753177 0.500002 1 W W35 1 0.911402 0.876445 0.499990 1 W W36 1 0.499571 0.000726 0.499993 1 W W37 1 0.582865 0.125627 0.499994 1 W W38 1 0.666210 0.250119 0.500000 1 W W39 1 0.749310 0.374368 0.500010 1 W W40 1 0.832287 0.498340 0.500021 1 W W41 1 0.914648 0.619523 0.500019 1 W W42 1 0.665480 0.001003 0.499991 1 W W43 1 0.749299 0.125731 0.499993 1 W W44 1 0.833031 0.249849 0.500002 1 W W45 1 0.916302 0.373995 0.500012 1 W W46 1 0.831908 0.001662 0.499985 1 W W47 1 0.916356 0.125221 0.499992 1 Se Se48 1 0.027315 0.736073 0.500006 1 S S49 1 0.090116 0.797466 0.387267 1 S S50 1 0.169802 0.919340 0.388398 1 S S51 1 0.084159 0.538974 0.388826 1 S S52 1 0.167419 0.666120 0.389111 1 S S53 1 0.252482 0.792327 0.388788 1 S S54 1 0.334308 0.917623 0.389028 1 S S55 1 0.083480 0.291125 0.389067 1 S S56 1 0.167162 0.415599 0.389009 1 S S57 1 0.250537 0.541106 0.389186 1 S S58 1 0.333867 0.666423 0.389210 1 S S59 1 0.417071 0.792041 0.388964 1 S S60 1 0.499527 0.917475 0.388927 1 S S61 1 0.083044 0.042167 0.389276 1 S S62 1 0.166752 0.166905 0.389010 1 S S63 1 0.250244 0.291510 0.389091 1 S S64 1 0.333620 0.416478 0.389116 1 S S65 1 0.416858 0.541473 0.389107 1 S S66 1 0.499913 0.666626 0.389150 1 S S67 1 0.582058 0.792232 0.389012 1 S S68 1 0.664820 0.917848 0.388862 1 S S69 1 0.250688 0.042995 0.389002 1 S S70 1 0.333575 0.167277 0.389009 1 S S71 1 0.416752 0.291917 0.389027 1 S S72 1 0.499972 0.416679 0.389099 1 S S73 1 0.583169 0.541558 0.389267 1 S S74 1 0.666129 0.666693 0.389182 1 S S75 1 0.746077 0.793117 0.388648 1 S S76 1 0.829903 0.919113 0.388665 1 S S77 1 0.416683 0.042506 0.388965 1 S S78 1 0.499785 0.167238 0.389050 1 S S79 1 0.583094 0.291876 0.389095 1 S S80 1 0.666319 0.416452 0.389061 1 S S81 1 0.749429 0.541454 0.389335 1 S S82 1 0.833674 0.667271 0.390948 1 S S83 1 0.910100 0.794937 0.390689 1 S S84 1 -0.000647 0.916066 0.390909 1 S S85 1 0.582572 0.042519 0.388987 1 S S86 1 0.666111 0.167124 0.388995 1 S S87 1 0.749573 0.291308 0.389081 1 S S88 1 0.832604 0.415302 0.389086 1 S S89 1 0.915776 0.537631 0.388401 1 S S90 1 -0.002373 0.658272 0.387340 1 S S91 1 0.748720 0.042837 0.389008 1 S S92 1 0.833034 0.166808 0.389102 1 S S93 1 0.916486 0.291054 0.389045 1 S S94 1 0.000060 0.415032 0.389102 1 S S95 1 0.916256 0.042103 0.389130 1 S S96 1 -0.000090 0.166677 0.389214 1 S S97 1 0.090119 0.797472 0.612733 1 S S98 1 0.169805 0.919342 0.611590 1 S S99 1 0.084160 0.538975 0.611197 1 S S100 1 0.167423 0.666124 0.610900 1 S S101 1 0.252485 0.792330 0.611202 1 S S102 1 0.334311 0.917624 0.610947 1 S S103 1 0.083481 0.291119 0.610940 1 S S104 1 0.167163 0.415594 0.611008 1 S S105 1 0.250539 0.541108 0.610830 1 S S106 1 0.333868 0.666429 0.610789 1 S S107 1 0.417074 0.792046 0.611011 1 S S108 1 0.499527 0.917476 0.611040 1 S S109 1 0.083044 0.042165 0.610712 1 S S110 1 0.166753 0.166899 0.610982 1 S S111 1 0.250244 0.291506 0.610917 1 S S112 1 0.333620 0.416478 0.610900 1 S S113 1 0.416858 0.541476 0.610903 1 S S114 1 0.499910 0.666636 0.610848 1 S S115 1 0.582054 0.792238 0.610966 1 S S116 1 0.664817 0.917848 0.611108 1 S S117 1 0.250690 0.042992 0.610979 1 S S118 1 0.333575 0.167271 0.610987 1 S S119 1 0.416751 0.291914 0.610983 1 S S120 1 0.499970 0.416680 0.610920 1 S S121 1 0.583166 0.541562 0.610750 1 S S122 1 0.666127 0.666702 0.610827 1 S S123 1 0.746072 0.793124 0.611344 1 S S124 1 0.829901 0.919115 0.611316 1 S S125 1 0.416685 0.042502 0.611011 1 S S126 1 0.499784 0.167232 0.610945 1 S S127 1 0.583093 0.291872 0.610917 1 S S128 1 0.666316 0.416451 0.610960 1 S S129 1 0.749428 0.541455 0.610689 1 S S130 1 0.833672 0.667276 0.609071 1 S S131 1 0.910100 0.794944 0.609313 1 S S132 1 -0.000648 0.916068 0.609079 1 S S133 1 0.582570 0.042511 0.610989 1 S S134 1 0.666112 0.167118 0.611000 1 S S135 1 0.749572 0.291301 0.610932 1 S S136 1 0.832604 0.415300 0.610937 1 S S137 1 0.915777 0.537630 0.611629 1 S S138 1 -0.002372 0.658276 0.612679 1 S S139 1 0.748718 0.042833 0.610974 1 S S140 1 0.833033 0.166802 0.610889 1 S S141 1 0.916487 0.291047 0.610963 1 S S142 1 0.000063 0.415028 0.610919 1 S S143 1 0.916254 0.042103 0.610856 1 S S144 1 -0.000090 0.166672 0.610777 1