# generated using pymatgen data_W48S95Cl _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 W48S95Cl _chemical_formula_sum 'W48 S95 Cl1' _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 -0.001232 0.749426 0.499047 1 W W2 1 0.083333 0.876256 0.499003 1 W W3 1 -0.000055 0.500534 0.500340 1 W W4 1 0.083333 0.625961 0.499965 1 W W5 1 0.167899 0.749426 0.499047 1 W W6 1 0.249117 0.874617 0.499944 1 W W7 1 0.000042 0.250231 0.500121 1 W W8 1 0.083333 0.375344 0.500285 1 W W9 1 0.166722 0.500534 0.500340 1 W W10 1 0.250150 0.625161 0.499751 1 W W11 1 0.333287 0.749873 0.499739 1 W W12 1 0.416254 0.874784 0.500320 1 W W13 1 0.000177 0.000130 0.499724 1 W W14 1 0.083333 0.125176 0.500067 1 W W15 1 0.166624 0.250231 0.500121 1 W W16 1 0.250014 0.375259 0.500201 1 W W17 1 0.333352 0.500128 0.500219 1 W W18 1 0.416701 0.624973 0.500099 1 W W19 1 0.499897 0.749919 0.500284 1 W W20 1 0.583333 0.874856 0.500329 1 W W21 1 0.166490 0.000131 0.499724 1 W W22 1 0.249851 0.125075 0.500209 1 W W23 1 0.333268 0.250049 0.500089 1 W W24 1 0.416655 0.375004 0.500080 1 W W25 1 0.500028 0.499938 0.500098 1 W W26 1 0.583333 0.624896 0.500165 1 W W27 1 0.666770 0.749919 0.500284 1 W W28 1 0.750412 0.874784 0.500321 1 W W29 1 0.332858 -0.000115 0.500303 1 W W30 1 0.416444 0.124973 0.500162 1 W W31 1 0.500000 0.249920 0.500014 1 W W32 1 0.583333 0.374834 0.500022 1 W W33 1 0.666639 0.499938 0.500098 1 W W34 1 0.749965 0.624973 0.500099 1 W W35 1 0.833379 0.749873 0.499739 1 W W36 1 0.917549 0.874617 0.499943 1 W W37 1 0.499816 -0.000099 0.500269 1 W W38 1 0.583333 0.124928 0.500051 1 W W39 1 0.666667 0.249919 0.500014 1 W W40 1 0.750011 0.375004 0.500080 1 W W41 1 0.833315 0.500128 0.500219 1 W W42 1 0.916517 0.625161 0.499751 1 W W43 1 0.666850 -0.000099 0.500270 1 W W44 1 0.750223 0.124973 0.500163 1 W W45 1 0.833399 0.250049 0.500089 1 W W46 1 0.916653 0.375259 0.500201 1 W W47 1 0.833809 -0.000115 0.500304 1 W W48 1 0.916816 0.125075 0.500210 1 S S49 1 0.166893 0.917166 0.388491 1 S S50 1 0.083333 0.542211 0.389735 1 S S51 1 0.167061 0.666255 0.388511 1 S S52 1 0.250603 0.791587 0.388471 1 S S53 1 0.332811 0.916436 0.389677 1 S S54 1 0.083333 0.291944 0.389527 1 S S55 1 0.166657 0.417085 0.389766 1 S S56 1 0.250127 0.541723 0.389432 1 S S57 1 0.333575 0.666534 0.389019 1 S S58 1 0.416676 0.791541 0.389430 1 S S59 1 0.499738 0.916424 0.389901 1 S S60 1 0.083333 0.041953 0.389039 1 S S61 1 0.166630 0.166792 0.389468 1 S S62 1 0.249971 0.291837 0.389480 1 S S63 1 0.333367 0.416753 0.389507 1 S S64 1 0.416693 0.541606 0.389505 1 S S65 1 0.500021 0.666588 0.389568 1 S S66 1 0.583333 0.791495 0.389797 1 S S67 1 0.666928 0.916424 0.389901 1 S S68 1 0.249872 0.041776 0.389404 1 S S69 1 0.333145 0.166630 0.389479 1 S S70 1 0.416636 0.291568 0.389342 1 S S71 1 0.500016 0.416515 0.389387 1 S S72 1 0.583333 0.541539 0.389461 1 S S73 1 0.666645 0.666588 0.389568 1 S S74 1 0.749990 0.791541 0.389430 1 S S75 1 0.833855 0.916436 0.389677 1 S S76 1 0.416287 0.041453 0.389760 1 S S77 1 0.499850 0.166469 0.389418 1 S S78 1 0.583333 0.291457 0.389194 1 S S79 1 0.666650 0.416515 0.389387 1 S S80 1 0.749974 0.541606 0.389505 1 S S81 1 0.833091 0.666534 0.389019 1 S S82 1 0.916064 0.791587 0.388471 1 S S83 1 -0.000227 0.917166 0.388492 1 S S84 1 0.583333 0.041441 0.389711 1 S S85 1 0.666817 0.166469 0.389418 1 S S86 1 0.750031 0.291568 0.389343 1 S S87 1 0.833300 0.416753 0.389507 1 S S88 1 0.916540 0.541723 0.389432 1 S S89 1 -0.000395 0.666255 0.388511 1 S S90 1 0.750379 0.041453 0.389760 1 S S91 1 0.833522 0.166630 0.389479 1 S S92 1 0.916695 0.291837 0.389480 1 S S93 1 0.000010 0.417085 0.389766 1 S S94 1 0.916794 0.041776 0.389404 1 S S95 1 0.000037 0.166791 0.389468 1 S S96 1 0.083333 0.791651 0.606976 1 S S97 1 0.165700 0.916589 0.610694 1 S S98 1 0.083333 0.542495 0.610801 1 S S99 1 0.167084 0.667441 0.610736 1 S S100 1 0.249453 0.790978 0.610735 1 S S101 1 0.332527 0.916281 0.610773 1 S S102 1 0.083333 0.291853 0.610796 1 S S103 1 0.166701 0.417036 0.610853 1 S S104 1 0.250128 0.542075 0.610922 1 S S105 1 0.333278 0.666701 0.610813 1 S S106 1 0.416280 0.791383 0.610907 1 S S107 1 0.499715 0.916446 0.610766 1 S S108 1 0.083333 0.041649 0.610749 1 S S109 1 0.166565 0.166785 0.610819 1 S S110 1 0.249992 0.291777 0.610756 1 S S111 1 0.333437 0.416708 0.610844 1 S S112 1 0.416744 0.541647 0.610799 1 S S113 1 0.499968 0.666519 0.610824 1 S S114 1 0.583333 0.791457 0.610877 1 S S115 1 0.666952 0.916446 0.610766 1 S S116 1 0.249518 0.041583 0.610891 1 S S117 1 0.333172 0.166686 0.610858 1 S S118 1 0.416690 0.291552 0.610727 1 S S119 1 0.500051 0.416481 0.610710 1 S S120 1 0.583333 0.541498 0.610739 1 S S121 1 0.666698 0.666519 0.610824 1 S S122 1 0.750387 0.791383 0.610907 1 S S123 1 0.834140 0.916281 0.610774 1 S S124 1 0.416303 0.041511 0.610792 1 S S125 1 0.499923 0.166539 0.610694 1 S S126 1 0.583333 0.291455 0.610773 1 S S127 1 0.666616 0.416481 0.610710 1 S S128 1 0.749923 0.541647 0.610799 1 S S129 1 0.833389 0.666701 0.610813 1 S S130 1 0.917213 0.790978 0.610735 1 S S131 1 0.000967 0.916589 0.610692 1 S S132 1 0.583333 0.041563 0.610678 1 S S133 1 0.666744 0.166539 0.610694 1 S S134 1 0.749976 0.291552 0.610727 1 S S135 1 0.833229 0.416708 0.610844 1 S S136 1 0.916538 0.542075 0.610922 1 S S137 1 -0.000418 0.667441 0.610736 1 S S138 1 0.750363 0.041511 0.610792 1 S S139 1 0.833495 0.166686 0.610859 1 S S140 1 0.916674 0.291777 0.610756 1 S S141 1 -0.000034 0.417035 0.610853 1 S S142 1 0.917149 0.041583 0.610892 1 S S143 1 0.000102 0.166785 0.610819 1 Cl Cl144 1 0.083333 0.791645 0.383364 1