# 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 -0.001213 0.749411 0.499479 1 W W2 1 0.083333 0.876205 0.499455 1 W W3 1 -0.000033 0.500401 0.500296 1 W W4 1 0.083333 0.625764 0.500193 1 W W5 1 0.167880 0.749411 0.499480 1 W W6 1 0.249299 0.874616 0.500171 1 W W7 1 0.000048 0.250189 0.500037 1 W W8 1 0.083333 0.375322 0.500119 1 W W9 1 0.166700 0.500401 0.500296 1 W W10 1 0.250266 0.625010 0.499886 1 W W11 1 0.333516 0.749829 0.499893 1 W W12 1 0.416421 0.874740 0.500288 1 W W13 1 0.000099 0.000189 0.499876 1 W W14 1 0.083333 0.125192 0.500025 1 W W15 1 0.166619 0.250189 0.500037 1 W W16 1 0.249943 0.375234 0.500069 1 W W17 1 0.333400 0.500113 0.500129 1 W W18 1 0.416824 0.624963 0.500040 1 W W19 1 0.500026 0.749892 0.500158 1 W W20 1 0.583333 0.874814 0.500121 1 W W21 1 0.166568 0.000189 0.499876 1 W W22 1 0.249881 0.125046 0.500118 1 W W23 1 0.333237 0.250049 0.500026 1 W W24 1 0.416635 0.375063 0.500024 1 W W25 1 0.500042 0.500042 0.500034 1 W W26 1 0.583333 0.624991 0.500063 1 W W27 1 0.666640 0.749892 0.500158 1 W W28 1 0.750246 0.874740 0.500288 1 W W29 1 0.332983 -0.000203 0.500282 1 W W30 1 0.416504 0.124813 0.500053 1 W W31 1 0.499960 0.249905 0.499995 1 W W32 1 0.583333 0.375007 0.500006 1 W W33 1 0.666625 0.500042 0.500034 1 W W34 1 0.749843 0.624963 0.500040 1 W W35 1 0.833150 0.749829 0.499893 1 W W36 1 0.917368 0.874616 0.500171 1 W W37 1 0.499857 -0.000265 0.500111 1 W W38 1 0.583333 0.124769 0.500008 1 W W39 1 0.666707 0.249905 0.499995 1 W W40 1 0.750032 0.375063 0.500023 1 W W41 1 0.833267 0.500114 0.500128 1 W W42 1 0.916401 0.625010 0.499887 1 W W43 1 0.666810 -0.000265 0.500111 1 W W44 1 0.750163 0.124813 0.500053 1 W W45 1 0.833430 0.250049 0.500026 1 W W46 1 0.916724 0.375234 0.500069 1 W W47 1 0.833684 -0.000203 0.500282 1 W W48 1 0.916786 0.125046 0.500118 1 S S49 1 0.166940 0.917195 0.388942 1 S S50 1 0.083333 0.542169 0.389669 1 S S51 1 0.167099 0.666224 0.388959 1 S S52 1 0.250704 0.791567 0.388948 1 S S53 1 0.332940 0.916381 0.389654 1 S S54 1 0.083333 0.291945 0.389367 1 S S55 1 0.166603 0.417099 0.389491 1 S S56 1 0.250084 0.541665 0.389372 1 S S57 1 0.333683 0.666526 0.389103 1 S S58 1 0.416814 0.791584 0.389354 1 S S59 1 0.499773 0.916379 0.389491 1 S S60 1 0.083333 0.041993 0.389119 1 S S61 1 0.166667 0.166815 0.389338 1 S S62 1 0.249932 0.291860 0.389384 1 S S63 1 0.333303 0.416798 0.389383 1 S S64 1 0.416715 0.541672 0.389305 1 S S65 1 0.500077 0.666668 0.389266 1 S S66 1 0.583333 0.791563 0.389342 1 S S67 1 0.666893 0.916379 0.389491 1 S S68 1 0.250005 0.041741 0.389386 1 S S69 1 0.333237 0.166634 0.389411 1 S S70 1 0.416614 0.291672 0.389420 1 S S71 1 0.499991 0.416709 0.389374 1 S S72 1 0.583333 0.541713 0.389285 1 S S73 1 0.666589 0.666668 0.389266 1 S S74 1 0.749853 0.791584 0.389354 1 S S75 1 0.833727 0.916381 0.389654 1 S S76 1 0.416373 0.041332 0.389522 1 S S77 1 0.499915 0.166455 0.389450 1 S S78 1 0.583333 0.291606 0.389445 1 S S79 1 0.666675 0.416709 0.389374 1 S S80 1 0.749952 0.541672 0.389305 1 S S81 1 0.832984 0.666526 0.389103 1 S S82 1 0.915962 0.791567 0.388948 1 S S83 1 -0.000274 0.917195 0.388942 1 S S84 1 0.583333 0.041345 0.389444 1 S S85 1 0.666752 0.166455 0.389450 1 S S86 1 0.750053 0.291672 0.389420 1 S S87 1 0.833364 0.416798 0.389383 1 S S88 1 0.916582 0.541665 0.389372 1 S S89 1 -0.000433 0.666224 0.388959 1 S S90 1 0.750293 0.041332 0.389522 1 S S91 1 0.833429 0.166634 0.389411 1 S S92 1 0.916734 0.291860 0.389384 1 S S93 1 0.000064 0.417099 0.389491 1 S S94 1 0.916662 0.041741 0.389386 1 S S95 1 0.000000 0.166815 0.389338 1 S S96 1 0.083333 0.791671 0.607395 1 S S97 1 0.165838 0.916754 0.610863 1 S S98 1 0.083333 0.542296 0.610962 1 S S99 1 0.167204 0.667259 0.610887 1 S S100 1 0.249705 0.790976 0.610883 1 S S101 1 0.332793 0.916313 0.610935 1 S S102 1 0.083333 0.291902 0.610714 1 S S103 1 0.166637 0.416971 0.610846 1 S S104 1 0.250148 0.541899 0.610983 1 S S105 1 0.333504 0.666605 0.610889 1 S S106 1 0.416600 0.791434 0.611004 1 S S107 1 0.499885 0.916434 0.610844 1 S S108 1 0.083333 0.041829 0.610843 1 S S109 1 0.166625 0.166830 0.610776 1 S S110 1 0.249943 0.291838 0.610675 1 S S111 1 0.333321 0.416760 0.610750 1 S S112 1 0.416758 0.541695 0.610826 1 S S113 1 0.500065 0.666616 0.610887 1 S S114 1 0.583333 0.791580 0.610898 1 S S115 1 0.666782 0.916434 0.610844 1 S S116 1 0.249742 0.041669 0.610942 1 S S117 1 0.333267 0.166659 0.610703 1 S S118 1 0.416628 0.291667 0.610609 1 S S119 1 0.499998 0.416700 0.610666 1 S S120 1 0.583333 0.541698 0.610766 1 S S121 1 0.666601 0.666616 0.610887 1 S S122 1 0.750067 0.791434 0.611004 1 S S123 1 0.833874 0.916313 0.610935 1 S S124 1 0.416482 0.041421 0.610791 1 S S125 1 0.499936 0.166479 0.610575 1 S S126 1 0.583333 0.291602 0.610570 1 S S127 1 0.666669 0.416700 0.610666 1 S S128 1 0.749908 0.541695 0.610826 1 S S129 1 0.833162 0.666605 0.610889 1 S S130 1 0.916962 0.790976 0.610883 1 S S131 1 0.000829 0.916754 0.610863 1 S S132 1 0.583333 0.041398 0.610650 1 S S133 1 0.666731 0.166479 0.610575 1 S S134 1 0.750038 0.291667 0.610609 1 S S135 1 0.833346 0.416761 0.610750 1 S S136 1 0.916519 0.541899 0.610983 1 S S137 1 -0.000538 0.667259 0.610887 1 S S138 1 0.750185 0.041421 0.610791 1 S S139 1 0.833399 0.166659 0.610703 1 S S140 1 0.916723 0.291838 0.610675 1 S S141 1 0.000030 0.416971 0.610846 1 S S142 1 0.916925 0.041669 0.610942 1 S S143 1 0.000042 0.166830 0.610776 1 Cl Cl144 1 0.083333 0.791663 0.383839 1