# generated using pymatgen data_W48S95I _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 W48S95I _chemical_formula_sum 'W48 S95 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 -0.002338 0.748828 0.492350 1 W W2 1 0.083333 0.877390 0.492195 1 W W3 1 -0.000165 0.499996 0.499951 1 W W4 1 0.083333 0.625105 0.496255 1 W W5 1 0.169005 0.748828 0.492350 1 W W6 1 0.249902 0.874954 0.496613 1 W W7 1 -0.000033 0.250312 0.501643 1 W W8 1 0.083333 0.375184 0.501368 1 W W9 1 0.166831 0.499996 0.499951 1 W W10 1 0.250808 0.624421 0.498503 1 W W11 1 0.334265 0.749656 0.498859 1 W W12 1 0.416771 0.874868 0.500411 1 W W13 1 -0.000186 0.000954 0.498247 1 W W14 1 0.083333 0.125554 0.500445 1 W W15 1 0.166700 0.250312 0.501643 1 W W16 1 0.250087 0.375097 0.501701 1 W W17 1 0.333645 0.499778 0.501263 1 W W18 1 0.417054 0.624724 0.500970 1 W W19 1 0.500236 0.749804 0.501515 1 W W20 1 0.583333 0.874892 0.501622 1 W W21 1 0.166853 0.000954 0.498246 1 W W22 1 0.250092 0.125404 0.501062 1 W W23 1 0.333400 0.250148 0.502157 1 W W24 1 0.416799 0.374924 0.502434 1 W W25 1 0.500127 0.499805 0.502133 1 W W26 1 0.583333 0.624771 0.501872 1 W W27 1 0.666431 0.749804 0.501514 1 W W28 1 0.749896 0.874868 0.500412 1 W W29 1 0.333317 0.000136 0.500129 1 W W30 1 0.416680 0.125031 0.501848 1 W W31 1 0.500042 0.249938 0.502719 1 W W32 1 0.583333 0.374878 0.502795 1 W W33 1 0.666540 0.499805 0.502133 1 W W34 1 0.749612 0.624725 0.500969 1 W W35 1 0.832402 0.749656 0.498858 1 W W36 1 0.916765 0.874954 0.496614 1 W W37 1 0.499991 -0.000068 0.501468 1 W W38 1 0.583333 0.124934 0.502186 1 W W39 1 0.666625 0.249938 0.502719 1 W W40 1 0.749868 0.374924 0.502434 1 W W41 1 0.833022 0.499778 0.501263 1 W W42 1 0.915858 0.624422 0.498503 1 W W43 1 0.666676 -0.000068 0.501468 1 W W44 1 0.749988 0.125032 0.501848 1 W W45 1 0.833267 0.250148 0.502157 1 W W46 1 0.916580 0.375097 0.501701 1 W W47 1 0.833350 0.000136 0.500130 1 W W48 1 0.916575 0.125404 0.501063 1 S S49 1 0.168839 0.919599 0.385112 1 S S50 1 0.083333 0.540470 0.388066 1 S S51 1 0.168685 0.663655 0.385119 1 S S52 1 0.254081 0.791715 0.385396 1 S S53 1 0.334573 0.917186 0.388451 1 S S54 1 0.083333 0.291840 0.390816 1 S S55 1 0.166856 0.416209 0.390263 1 S S56 1 0.250927 0.540454 0.389108 1 S S57 1 0.334924 0.665937 0.388584 1 S S58 1 0.418191 0.791601 0.389510 1 S S59 1 0.500430 0.916743 0.390457 1 S S60 1 0.083333 0.043270 0.388102 1 S S61 1 0.166924 0.167423 0.390289 1 S S62 1 0.250262 0.291795 0.391089 1 S S63 1 0.333794 0.416249 0.391045 1 S S64 1 0.417278 0.541153 0.390665 1 S S65 1 0.500540 0.666438 0.390679 1 S S66 1 0.583333 0.791585 0.390851 1 S S67 1 0.666237 0.916743 0.390457 1 S S68 1 0.250923 0.042948 0.389036 1 S S69 1 0.333734 0.167145 0.390964 1 S S70 1 0.416980 0.291656 0.391716 1 S S71 1 0.500227 0.416355 0.391687 1 S S72 1 0.583333 0.541344 0.391229 1 S S73 1 0.666126 0.666440 0.390678 1 S S74 1 0.748476 0.791601 0.389511 1 S S75 1 0.832095 0.917186 0.388452 1 S S76 1 0.417139 0.042036 0.390422 1 S S77 1 0.500148 0.166862 0.391532 1 S S78 1 0.583333 0.291602 0.392045 1 S S79 1 0.666439 0.416355 0.391687 1 S S80 1 0.749388 0.541153 0.390664 1 S S81 1 0.831742 0.665937 0.388584 1 S S82 1 0.912586 0.791716 0.385396 1 S S83 1 -0.002173 0.919599 0.385113 1 S S84 1 0.583333 0.041837 0.390980 1 S S85 1 0.666518 0.166862 0.391532 1 S S86 1 0.749687 0.291656 0.391717 1 S S87 1 0.832872 0.416249 0.391045 1 S S88 1 0.915739 0.540454 0.389107 1 S S89 1 -0.002018 0.663656 0.385119 1 S S90 1 0.749528 0.042036 0.390422 1 S S91 1 0.832934 0.167145 0.390964 1 S S92 1 0.916404 0.291795 0.391089 1 S S93 1 -0.000190 0.416209 0.390263 1 S S94 1 0.915744 0.042948 0.389036 1 S S95 1 -0.000257 0.167423 0.390289 1 S S96 1 0.083333 0.791725 0.597298 1 S S97 1 0.165375 0.916186 0.606389 1 S S98 1 0.083333 0.542906 0.609335 1 S S99 1 0.166604 0.667843 0.606410 1 S S100 1 0.248660 0.791052 0.606704 1 S S101 1 0.332076 0.916105 0.609707 1 S S102 1 0.083333 0.291989 0.612405 1 S S103 1 0.166571 0.417272 0.611857 1 S S104 1 0.249826 0.542044 0.610872 1 S S105 1 0.332997 0.666700 0.610436 1 S S106 1 0.416179 0.791539 0.611310 1 S S107 1 0.499601 0.916462 0.612025 1 S S108 1 0.083333 0.041518 0.609869 1 S S109 1 0.166538 0.166722 0.611912 1 S S110 1 0.249880 0.291889 0.612692 1 S S111 1 0.333219 0.416834 0.612687 1 S S112 1 0.416575 0.541714 0.612375 1 S S113 1 0.499875 0.666519 0.612427 1 S S114 1 0.583333 0.791571 0.612536 1 S S115 1 0.667066 0.916462 0.612025 1 S S116 1 0.249617 0.041452 0.610764 1 S S117 1 0.333175 0.166592 0.612548 1 S S118 1 0.416571 0.291632 0.613311 1 S S119 1 0.499957 0.416700 0.613357 1 S S120 1 0.583333 0.541599 0.612948 1 S S121 1 0.666792 0.666519 0.612427 1 S S122 1 0.750487 0.791539 0.611310 1 S S123 1 0.834591 0.916105 0.609708 1 S S124 1 0.416235 0.041293 0.611950 1 S S125 1 0.499907 0.166346 0.613087 1 S S126 1 0.583333 0.291540 0.613640 1 S S127 1 0.666709 0.416700 0.613357 1 S S128 1 0.750092 0.541714 0.612374 1 S S129 1 0.833669 0.666700 0.610436 1 S S130 1 0.918007 0.791052 0.606704 1 S S131 1 0.001292 0.916186 0.606389 1 S S132 1 0.583333 0.041339 0.612485 1 S S133 1 0.666759 0.166346 0.613087 1 S S134 1 0.750096 0.291633 0.613311 1 S S135 1 0.833448 0.416835 0.612687 1 S S136 1 0.916841 0.542044 0.610871 1 S S137 1 0.000062 0.667843 0.606410 1 S S138 1 0.750431 0.041293 0.611951 1 S S139 1 0.833492 0.166592 0.612549 1 S S140 1 0.916787 0.291889 0.612692 1 S S141 1 0.000095 0.417272 0.611857 1 S S142 1 0.917050 0.041452 0.610764 1 S S143 1 0.000129 0.166722 0.611913 1 I I144 1 0.083333 0.791645 0.348809 1