# generated using pymatgen data_W47S96I _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 W47S96I _chemical_formula_sum 'W47 S96 I1' _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 0.087193 0.878788 0.500001 1 W W2 1 0.000000 0.497271 0.500002 1 W W3 1 0.083331 0.619776 0.500001 1 W W4 1 0.174253 0.750759 0.500002 1 W W5 1 0.252193 0.876139 0.500004 1 W W6 1 0.000000 0.249615 0.499996 1 W W7 1 0.083571 0.373638 0.499997 1 W W8 1 0.167769 0.497995 0.500000 1 W W9 1 0.250201 0.624235 0.500002 1 W W10 1 0.335262 0.749799 0.500004 1 W W11 1 0.417516 0.875262 0.500006 1 W W12 1 -0.000000 0.000959 0.500001 1 W W13 1 0.083490 0.125284 0.499998 1 W W14 1 0.166990 0.249687 0.499996 1 W W15 1 0.250529 0.374181 0.499998 1 W W16 1 0.333580 0.499343 0.499999 1 W W17 1 0.417138 0.624506 0.500001 1 W W18 1 0.500000 0.749536 0.500004 1 W W19 1 0.582483 0.875262 0.500007 1 W W20 1 0.167760 0.001435 0.500001 1 W W21 1 0.250445 0.125639 0.499998 1 W W22 1 0.333625 0.249974 0.499998 1 W W23 1 0.416924 0.374751 0.499998 1 W W24 1 0.500000 0.499542 0.500000 1 W W25 1 0.582863 0.624505 0.500002 1 W W26 1 0.664738 0.749799 0.500006 1 W W27 1 0.747807 0.876139 0.500006 1 W W28 1 0.334093 0.000835 0.500002 1 W W29 1 0.416945 0.125384 0.500002 1 W W30 1 0.500001 0.250182 0.500002 1 W W31 1 0.583077 0.374751 0.500000 1 W W32 1 0.666420 0.499344 0.500001 1 W W33 1 0.749800 0.624235 0.500003 1 W W34 1 0.825747 0.750759 0.500003 1 W W35 1 0.912807 0.878787 0.500002 1 W W36 1 0.500000 0.000464 0.500005 1 W W37 1 0.583054 0.125384 0.500003 1 W W38 1 0.666375 0.249974 0.500002 1 W W39 1 0.749471 0.374180 0.500001 1 W W40 1 0.832231 0.497994 0.500002 1 W W41 1 0.916670 0.619775 0.500002 1 W W42 1 0.665906 0.000835 0.500004 1 W W43 1 0.749555 0.125639 0.500003 1 W W44 1 0.833010 0.249686 0.500001 1 W W45 1 0.916429 0.373638 0.499999 1 W W46 1 0.832240 0.001435 0.500004 1 W W47 1 0.916510 0.125284 0.500001 1 S S48 1 0.096516 0.796243 0.384129 1 S S49 1 0.169555 0.919052 0.388573 1 S S50 1 0.084173 0.537524 0.388577 1 S S51 1 0.166514 0.666333 0.390614 1 S S52 1 0.254813 0.792961 0.388076 1 S S53 1 0.334930 0.917660 0.388992 1 S S54 1 0.083543 0.290800 0.388959 1 S S55 1 0.167177 0.415024 0.389002 1 S S56 1 0.250495 0.540832 0.389090 1 S S57 1 0.333894 0.665945 0.389304 1 S S58 1 0.417758 0.791712 0.388963 1 S S59 1 0.499999 0.917201 0.388880 1 S S60 1 0.083515 0.042261 0.389094 1 S S61 1 0.166855 0.166720 0.389005 1 S S62 1 0.250348 0.291224 0.388965 1 S S63 1 0.333694 0.416137 0.389052 1 S S64 1 0.416813 0.541146 0.389165 1 S S65 1 0.500000 0.666235 0.388873 1 S S66 1 0.582241 0.791711 0.388964 1 S S67 1 0.665069 0.917660 0.388991 1 S S68 1 0.250932 0.042734 0.388979 1 S S69 1 0.333763 0.166956 0.388984 1 S S70 1 0.416781 0.291627 0.389005 1 S S71 1 0.500001 0.416433 0.388971 1 S S72 1 0.583187 0.541147 0.389165 1 S S73 1 0.666107 0.665945 0.389305 1 S S74 1 0.745187 0.792961 0.388077 1 S S75 1 0.830445 0.919052 0.388573 1 S S76 1 0.417059 0.042285 0.388958 1 S S77 1 0.499998 0.167065 0.389007 1 S S78 1 0.583221 0.291626 0.389004 1 S S79 1 0.666306 0.416137 0.389051 1 S S80 1 0.749505 0.540832 0.389090 1 S S81 1 0.833487 0.666333 0.390615 1 S S82 1 0.903483 0.796243 0.384130 1 S S83 1 -0.000000 0.917263 0.389506 1 S S84 1 0.582939 0.042285 0.388955 1 S S85 1 0.666237 0.166957 0.388982 1 S S86 1 0.749653 0.291223 0.388964 1 S S87 1 0.832823 0.415024 0.389002 1 S S88 1 0.915827 0.537524 0.388577 1 S S89 1 -0.000000 0.659557 0.390926 1 S S90 1 0.749068 0.042734 0.388979 1 S S91 1 0.833145 0.166720 0.389003 1 S S92 1 0.916457 0.290800 0.388959 1 S S93 1 -0.000000 0.414580 0.388858 1 S S94 1 0.916484 0.042261 0.389094 1 S S95 1 -0.000000 0.166624 0.389075 1 S S96 1 0.096516 0.796243 0.615869 1 S S97 1 0.169554 0.919053 0.611424 1 S S98 1 0.084173 0.537524 0.611423 1 S S99 1 0.166514 0.666332 0.609385 1 S S100 1 0.254813 0.792961 0.611923 1 S S101 1 0.334930 0.917661 0.611007 1 S S102 1 0.083543 0.290801 0.611039 1 S S103 1 0.167177 0.415023 0.610997 1 S S104 1 0.250495 0.540833 0.610911 1 S S105 1 0.333894 0.665945 0.610693 1 S S106 1 0.417758 0.791711 0.611035 1 S S107 1 0.500000 0.917202 0.611119 1 S S108 1 0.083515 0.042262 0.610904 1 S S109 1 0.166855 0.166721 0.610994 1 S S110 1 0.250346 0.291222 0.611035 1 S S111 1 0.333693 0.416137 0.610950 1 S S112 1 0.416814 0.541147 0.610833 1 S S113 1 0.500000 0.666235 0.611124 1 S S114 1 0.582241 0.791711 0.611035 1 S S115 1 0.665069 0.917661 0.611006 1 S S116 1 0.250932 0.042735 0.611017 1 S S117 1 0.333762 0.166956 0.611017 1 S S118 1 0.416781 0.291628 0.610997 1 S S119 1 0.500000 0.416434 0.611030 1 S S120 1 0.583186 0.541147 0.610833 1 S S121 1 0.666106 0.665945 0.610694 1 S S122 1 0.745186 0.792961 0.611925 1 S S123 1 0.830446 0.919052 0.611424 1 S S124 1 0.417060 0.042284 0.611040 1 S S125 1 0.500000 0.167065 0.610991 1 S S126 1 0.583221 0.291627 0.610997 1 S S127 1 0.666306 0.416137 0.610949 1 S S128 1 0.749504 0.540832 0.610910 1 S S129 1 0.833487 0.666333 0.609384 1 S S130 1 0.903484 0.796243 0.615870 1 S S131 1 0.000000 0.917264 0.610493 1 S S132 1 0.582940 0.042284 0.611039 1 S S133 1 0.666238 0.166956 0.611017 1 S S134 1 0.749654 0.291222 0.611034 1 S S135 1 0.832824 0.415023 0.610997 1 S S136 1 0.915827 0.537523 0.611423 1 S S137 1 0.000000 0.659556 0.609074 1 S S138 1 0.749069 0.042734 0.611016 1 S S139 1 0.833145 0.166721 0.610993 1 S S140 1 0.916457 0.290800 0.611038 1 S S141 1 0.000000 0.414579 0.611138 1 S S142 1 0.916485 0.042262 0.610903 1 S S143 1 -0.000000 0.166626 0.610919 1 I I144 1 0.000000 0.767024 0.500001 1