# 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 -0.001234 0.749412 0.499360 1 W W2 1 0.083333 0.876228 0.499335 1 W W3 1 -0.000032 0.500462 0.500313 1 W W4 1 0.083333 0.625873 0.500189 1 W W5 1 0.167900 0.749412 0.499360 1 W W6 1 0.249174 0.874600 0.500167 1 W W7 1 0.000048 0.250139 0.500049 1 W W8 1 0.083333 0.375274 0.500131 1 W W9 1 0.166698 0.500462 0.500313 1 W W10 1 0.250175 0.625110 0.499876 1 W W11 1 0.333349 0.749854 0.499882 1 W W12 1 0.416297 0.874777 0.500312 1 W W13 1 0.000156 0.000113 0.499863 1 W W14 1 0.083333 0.125111 0.500033 1 W W15 1 0.166619 0.250139 0.500049 1 W W16 1 0.249981 0.375214 0.500073 1 W W17 1 0.333356 0.500132 0.500138 1 W W18 1 0.416732 0.625008 0.500040 1 W W19 1 0.499941 0.749934 0.500179 1 W W20 1 0.583333 0.874850 0.500138 1 W W21 1 0.166511 0.000113 0.499863 1 W W22 1 0.249878 0.125015 0.500139 1 W W23 1 0.333250 0.250030 0.500035 1 W W24 1 0.416633 0.375058 0.500029 1 W W25 1 0.500032 0.500034 0.500044 1 W W26 1 0.583333 0.624973 0.500076 1 W W27 1 0.666726 0.749934 0.500179 1 W W28 1 0.750370 0.874777 0.500312 1 W W29 1 0.332886 -0.000175 0.500304 1 W W30 1 0.416466 0.124908 0.500064 1 W W31 1 0.499992 0.249949 0.499990 1 W W32 1 0.583333 0.374962 0.500002 1 W W33 1 0.666635 0.500034 0.500044 1 W W34 1 0.749934 0.625008 0.500040 1 W W35 1 0.833318 0.749854 0.499882 1 W W36 1 0.917493 0.874600 0.500167 1 W W37 1 0.499822 -0.000147 0.500125 1 W W38 1 0.583333 0.124888 0.500006 1 W W39 1 0.666675 0.249949 0.499990 1 W W40 1 0.750033 0.375058 0.500029 1 W W41 1 0.833311 0.500132 0.500138 1 W W42 1 0.916492 0.625110 0.499876 1 W W43 1 0.666845 -0.000147 0.500125 1 W W44 1 0.750201 0.124908 0.500064 1 W W45 1 0.833417 0.250030 0.500035 1 W W46 1 0.916685 0.375214 0.500073 1 W W47 1 0.833780 -0.000175 0.500304 1 W W48 1 0.916788 0.125015 0.500139 1 S S49 1 0.166886 0.917118 0.388769 1 S S50 1 0.083333 0.542223 0.389707 1 S S51 1 0.167037 0.666279 0.388787 1 S S52 1 0.250582 0.791588 0.388770 1 S S53 1 0.332800 0.916386 0.389669 1 S S54 1 0.083333 0.291849 0.389355 1 S S55 1 0.166626 0.417086 0.389559 1 S S56 1 0.250073 0.541754 0.389382 1 S S57 1 0.333567 0.666565 0.389036 1 S S58 1 0.416645 0.791563 0.389372 1 S S59 1 0.499695 0.916406 0.389624 1 S S60 1 0.083333 0.041894 0.389051 1 S S61 1 0.166651 0.166727 0.389325 1 S S62 1 0.249947 0.291794 0.389354 1 S S63 1 0.333326 0.416776 0.389366 1 S S64 1 0.416686 0.541672 0.389331 1 S S65 1 0.500027 0.666654 0.389320 1 S S66 1 0.583333 0.791532 0.389445 1 S S67 1 0.666972 0.916406 0.389624 1 S S68 1 0.249880 0.041690 0.389367 1 S S69 1 0.333181 0.166618 0.389351 1 S S70 1 0.416624 0.291635 0.389333 1 S S71 1 0.500002 0.416646 0.389331 1 S S72 1 0.583333 0.541660 0.389297 1 S S73 1 0.666640 0.666654 0.389320 1 S S74 1 0.750022 0.791563 0.389372 1 S S75 1 0.833867 0.916386 0.389669 1 S S76 1 0.416267 0.041402 0.389577 1 S S77 1 0.499883 0.166511 0.389369 1 S S78 1 0.583333 0.291578 0.389287 1 S S79 1 0.666665 0.416646 0.389331 1 S S80 1 0.749981 0.541672 0.389331 1 S S81 1 0.833100 0.666565 0.389036 1 S S82 1 0.916085 0.791588 0.388770 1 S S83 1 -0.000220 0.917118 0.388769 1 S S84 1 0.583333 0.041447 0.389496 1 S S85 1 0.666783 0.166511 0.389369 1 S S86 1 0.750043 0.291635 0.389333 1 S S87 1 0.833341 0.416776 0.389366 1 S S88 1 0.916593 0.541754 0.389383 1 S S89 1 -0.000370 0.666279 0.388787 1 S S90 1 0.750400 0.041402 0.389577 1 S S91 1 0.833485 0.166618 0.389351 1 S S92 1 0.916720 0.291794 0.389354 1 S S93 1 0.000041 0.417086 0.389559 1 S S94 1 0.916786 0.041690 0.389367 1 S S95 1 0.000016 0.166727 0.389325 1 S S96 1 0.083333 0.791652 0.607295 1 S S97 1 0.165771 0.916636 0.610960 1 S S98 1 0.083333 0.542375 0.610959 1 S S99 1 0.167116 0.667348 0.610993 1 S S100 1 0.249550 0.790990 0.610999 1 S S101 1 0.332641 0.916297 0.610956 1 S S102 1 0.083333 0.291810 0.610738 1 S S103 1 0.166651 0.416957 0.610806 1 S S104 1 0.250138 0.541996 0.610993 1 S S105 1 0.333377 0.666652 0.610950 1 S S106 1 0.416428 0.791400 0.611013 1 S S107 1 0.499797 0.916463 0.610749 1 S S108 1 0.083333 0.041704 0.610903 1 S S109 1 0.166600 0.166741 0.610814 1 S S110 1 0.249964 0.291772 0.610713 1 S S111 1 0.333346 0.416736 0.610780 1 S S112 1 0.416731 0.541699 0.610813 1 S S113 1 0.500009 0.666600 0.610851 1 S S114 1 0.583333 0.791552 0.610840 1 S S115 1 0.666869 0.916463 0.610749 1 S S116 1 0.249599 0.041604 0.610992 1 S S117 1 0.333224 0.166648 0.610793 1 S S118 1 0.416644 0.291628 0.610703 1 S S119 1 0.500010 0.416635 0.610713 1 S S120 1 0.583333 0.541647 0.610755 1 S S121 1 0.666657 0.666600 0.610851 1 S S122 1 0.750238 0.791400 0.611013 1 S S123 1 0.834026 0.916297 0.610956 1 S S124 1 0.416380 0.041478 0.610776 1 S S125 1 0.499914 0.166536 0.610656 1 S S126 1 0.583333 0.291573 0.610724 1 S S127 1 0.666656 0.416635 0.610713 1 S S128 1 0.749936 0.541699 0.610813 1 S S129 1 0.833289 0.666652 0.610950 1 S S130 1 0.917116 0.790990 0.610999 1 S S131 1 0.000896 0.916636 0.610960 1 S S132 1 0.583333 0.041506 0.610613 1 S S133 1 0.666753 0.166536 0.610656 1 S S134 1 0.750023 0.291628 0.610703 1 S S135 1 0.833321 0.416736 0.610780 1 S S136 1 0.916528 0.541996 0.610993 1 S S137 1 -0.000449 0.667348 0.610993 1 S S138 1 0.750286 0.041478 0.610776 1 S S139 1 0.833443 0.166648 0.610793 1 S S140 1 0.916703 0.291772 0.610713 1 S S141 1 0.000016 0.416957 0.610806 1 S S142 1 0.917067 0.041604 0.610992 1 S S143 1 0.000067 0.166741 0.610814 1 Cl Cl144 1 0.083333 0.791647 0.383635 1