# generated using pymatgen data_NaW48S95 _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 NaW48S95 _chemical_formula_sum 'Na1 W48 S95' _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 Na Na1 1 0.083334 0.791789 0.304621 1 W W2 1 0.003112 0.751621 0.508575 1 W W3 1 0.083333 0.871898 0.508602 1 W W4 1 0.000038 0.500802 0.500838 1 W W5 1 0.083333 0.626903 0.504280 1 W W6 1 0.163554 0.751621 0.508575 1 W W7 1 0.248272 0.874097 0.504064 1 W W8 1 0.000050 0.250122 0.499327 1 W W9 1 0.083334 0.375493 0.499858 1 W W10 1 0.166629 0.500802 0.500838 1 W W11 1 0.249478 0.625989 0.501126 1 W W12 1 0.332250 0.749936 0.500927 1 W W13 1 0.416136 0.874584 0.500589 1 W W14 1 0.000631 -0.000844 0.501096 1 W W15 1 0.083333 0.124849 0.499549 1 W W16 1 0.166617 0.250122 0.499327 1 W W17 1 0.249890 0.375346 0.499565 1 W W18 1 0.333091 0.500481 0.499552 1 W W19 1 0.416478 0.625114 0.499328 1 W W20 1 0.499661 0.749871 0.499287 1 W W21 1 0.583333 0.874708 0.499777 1 W W22 1 0.166036 -0.000844 0.501096 1 W W23 1 0.249688 0.124645 0.499559 1 W W24 1 0.333175 0.249972 0.499316 1 W W25 1 0.416555 0.375122 0.499206 1 W W26 1 0.499921 0.500070 0.498977 1 W W27 1 0.583333 0.625026 0.498844 1 W W28 1 0.667006 0.749871 0.499287 1 W W29 1 0.750530 0.874584 0.500589 1 W W30 1 0.332737 -0.000420 0.500702 1 W W31 1 0.416454 0.124725 0.499673 1 W W32 1 0.499918 0.249881 0.499312 1 W W33 1 0.583333 0.374988 0.499078 1 W W34 1 0.666745 0.500070 0.498977 1 W W35 1 0.750188 0.625114 0.499328 1 W W36 1 0.834416 0.749935 0.500927 1 W W37 1 0.918394 0.874097 0.504065 1 W W38 1 0.499772 -0.000376 0.500106 1 W W39 1 0.583333 0.124736 0.499692 1 W W40 1 0.666748 0.249881 0.499313 1 W W41 1 0.750112 0.375121 0.499206 1 W W42 1 0.833576 0.500481 0.499552 1 W W43 1 0.917189 0.625989 0.501126 1 W W44 1 0.666894 -0.000376 0.500106 1 W W45 1 0.750213 0.124725 0.499673 1 W W46 1 0.833492 0.249972 0.499316 1 W W47 1 0.916776 0.375346 0.499565 1 W W48 1 0.833929 -0.000420 0.500702 1 W W49 1 0.916979 0.124645 0.499559 1 S S50 1 0.164260 0.912827 0.393572 1 S S51 1 0.083333 0.543847 0.391639 1 S S52 1 0.163995 0.670452 0.393637 1 S S53 1 0.244965 0.791794 0.393495 1 S S54 1 0.331392 0.915607 0.391410 1 S S55 1 0.083334 0.292122 0.388816 1 S S56 1 0.166492 0.417660 0.389436 1 S S57 1 0.249234 0.542839 0.389743 1 S S58 1 0.332413 0.667110 0.389566 1 S S59 1 0.415361 0.791621 0.389479 1 S S60 1 0.499423 0.916272 0.389495 1 S S61 1 0.083333 0.040821 0.389725 1 S S62 1 0.166588 0.166504 0.388692 1 S S63 1 0.249907 0.291921 0.388671 1 S S64 1 0.333059 0.417093 0.388739 1 S S65 1 0.416315 0.541862 0.388458 1 S S66 1 0.499686 0.666744 0.388276 1 S S67 1 0.583333 0.791589 0.388739 1 S S68 1 0.667243 0.916272 0.389495 1 S S69 1 0.249307 0.040569 0.389693 1 S S70 1 0.333113 0.166328 0.388833 1 S S71 1 0.416545 0.291615 0.388579 1 S S72 1 0.499900 0.416634 0.388329 1 S S73 1 0.583333 0.541663 0.388173 1 S S74 1 0.666981 0.666744 0.388276 1 S S75 1 0.751306 0.791620 0.389479 1 S S76 1 0.835275 0.915606 0.391409 1 S S77 1 0.416108 0.041010 0.389523 1 S S78 1 0.499907 0.166297 0.388872 1 S S79 1 0.583333 0.291473 0.388528 1 S S80 1 0.666766 0.416634 0.388330 1 S S81 1 0.750351 0.541862 0.388458 1 S S82 1 0.834254 0.667109 0.389567 1 S S83 1 0.921701 0.791794 0.393496 1 S S84 1 0.002407 0.912827 0.393572 1 S S85 1 0.583333 0.041164 0.389360 1 S S86 1 0.666760 0.166297 0.388872 1 S S87 1 0.750121 0.291614 0.388579 1 S S88 1 0.833607 0.417093 0.388739 1 S S89 1 0.917433 0.542840 0.389743 1 S S90 1 0.002671 0.670452 0.393638 1 S S91 1 0.750559 0.041010 0.389522 1 S S92 1 0.833554 0.166328 0.388834 1 S S93 1 0.916759 0.291922 0.388671 1 S S94 1 0.000176 0.417660 0.389436 1 S S95 1 0.917359 0.040569 0.389693 1 S S96 1 0.000079 0.166504 0.388692 1 S S97 1 0.083333 0.791706 0.622157 1 S S98 1 0.165770 0.917084 0.615371 1 S S99 1 0.083333 0.541830 0.612411 1 S S100 1 0.167597 0.667291 0.615466 1 S S101 1 0.250055 0.790737 0.615267 1 S S102 1 0.333419 0.916557 0.612142 1 S S103 1 0.083333 0.291815 0.610134 1 S S104 1 0.166758 0.416874 0.610754 1 S S105 1 0.250319 0.542124 0.611152 1 S S106 1 0.333694 0.666579 0.611000 1 S S107 1 0.416608 0.791175 0.610858 1 S S108 1 0.500018 0.916287 0.610793 1 S S109 1 0.083333 0.041929 0.611097 1 S S110 1 0.166567 0.166759 0.610119 1 S S111 1 0.249969 0.291787 0.610073 1 S S112 1 0.333379 0.416929 0.610074 1 S S113 1 0.416810 0.541772 0.609992 1 S S114 1 0.500063 0.666522 0.609823 1 S S115 1 0.583333 0.791229 0.609983 1 S S116 1 0.666649 0.916287 0.610793 1 S S117 1 0.249538 0.041672 0.611045 1 S S118 1 0.333060 0.166595 0.610110 1 S S119 1 0.416577 0.291704 0.609945 1 S S120 1 0.500018 0.416726 0.609795 1 S S121 1 0.583333 0.541697 0.609604 1 S S122 1 0.666603 0.666522 0.609823 1 S S123 1 0.750059 0.791175 0.610858 1 S S124 1 0.833247 0.916557 0.612142 1 S S125 1 0.416507 0.041576 0.610794 1 S S126 1 0.499905 0.166585 0.610227 1 S S127 1 0.583333 0.291650 0.609902 1 S S128 1 0.666648 0.416726 0.609795 1 S S129 1 0.749857 0.541771 0.609992 1 S S130 1 0.832972 0.666579 0.611001 1 S S131 1 0.916611 0.790737 0.615268 1 S S132 1 0.000896 0.917084 0.615370 1 S S133 1 0.583333 0.041445 0.610583 1 S S134 1 0.666762 0.166585 0.610227 1 S S135 1 0.750089 0.291704 0.609945 1 S S136 1 0.833288 0.416929 0.610074 1 S S137 1 0.916348 0.542124 0.611152 1 S S138 1 -0.000931 0.667291 0.615467 1 S S139 1 0.750159 0.041576 0.610794 1 S S140 1 0.833607 0.166595 0.610110 1 S S141 1 0.916698 0.291786 0.610074 1 S S142 1 -0.000092 0.416874 0.610753 1 S S143 1 0.917129 0.041673 0.611045 1 S S144 1 0.000100 0.166759 0.610119 1