# 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 -0.001216 0.749411 0.499448 1 W W2 1 0.083333 0.876200 0.499426 1 W W3 1 -0.000025 0.500426 0.500302 1 W W4 1 0.083333 0.625790 0.500175 1 W W5 1 0.167882 0.749411 0.499449 1 W W6 1 0.249274 0.874603 0.500154 1 W W7 1 0.000058 0.250173 0.500040 1 W W8 1 0.083333 0.375325 0.500129 1 W W9 1 0.166692 0.500426 0.500302 1 W W10 1 0.250235 0.625039 0.499875 1 W W11 1 0.333475 0.749841 0.499883 1 W W12 1 0.416399 0.874735 0.500296 1 W W13 1 0.000113 0.000148 0.499864 1 W W14 1 0.083333 0.125151 0.500029 1 W W15 1 0.166609 0.250173 0.500040 1 W W16 1 0.249934 0.375241 0.500072 1 W W17 1 0.333373 0.500137 0.500131 1 W W18 1 0.416793 0.624993 0.500042 1 W W19 1 0.500006 0.749912 0.500167 1 W W20 1 0.583333 0.874807 0.500132 1 W W21 1 0.166553 0.000148 0.499864 1 W W22 1 0.249868 0.125008 0.500127 1 W W23 1 0.333219 0.250032 0.500032 1 W W24 1 0.416619 0.375076 0.500031 1 W W25 1 0.500034 0.500067 0.500040 1 W W26 1 0.583333 0.625012 0.500069 1 W W27 1 0.666660 0.749912 0.500167 1 W W28 1 0.750268 0.874735 0.500296 1 W W29 1 0.332959 -0.000228 0.500286 1 W W30 1 0.416486 0.124799 0.500057 1 W W31 1 0.499960 0.249903 0.499997 1 W W32 1 0.583333 0.375014 0.500009 1 W W33 1 0.666633 0.500067 0.500040 1 W W34 1 0.749873 0.624993 0.500042 1 W W35 1 0.833192 0.749841 0.499884 1 W W36 1 0.917393 0.874604 0.500154 1 W W37 1 0.499849 -0.000275 0.500116 1 W W38 1 0.583333 0.124754 0.500007 1 W W39 1 0.666707 0.249903 0.499997 1 W W40 1 0.750048 0.375076 0.500031 1 W W41 1 0.833294 0.500137 0.500131 1 W W42 1 0.916432 0.625039 0.499875 1 W W43 1 0.666818 -0.000275 0.500116 1 W W44 1 0.750180 0.124799 0.500057 1 W W45 1 0.833447 0.250032 0.500032 1 W W46 1 0.916733 0.375241 0.500072 1 W W47 1 0.833707 -0.000227 0.500286 1 W W48 1 0.916799 0.125008 0.500127 1 S S49 1 0.166924 0.917160 0.388901 1 S S50 1 0.083333 0.542189 0.389664 1 S S51 1 0.167075 0.666250 0.388915 1 S S52 1 0.250666 0.791574 0.388908 1 S S53 1 0.332922 0.916367 0.389651 1 S S54 1 0.083333 0.291937 0.389383 1 S S55 1 0.166594 0.417119 0.389509 1 S S56 1 0.250063 0.541702 0.389369 1 S S57 1 0.333642 0.666551 0.389088 1 S S58 1 0.416771 0.791585 0.389357 1 S S59 1 0.499763 0.916365 0.389513 1 S S60 1 0.083333 0.041953 0.389103 1 S S61 1 0.166659 0.166784 0.389358 1 S S62 1 0.249920 0.291856 0.389407 1 S S63 1 0.333287 0.416818 0.389404 1 S S64 1 0.416691 0.541702 0.389325 1 S S65 1 0.500058 0.666692 0.389289 1 S S66 1 0.583333 0.791565 0.389363 1 S S67 1 0.666903 0.916365 0.389513 1 S S68 1 0.249976 0.041702 0.389386 1 S S69 1 0.333212 0.166610 0.389437 1 S S70 1 0.416602 0.291672 0.389459 1 S S71 1 0.499982 0.416727 0.389405 1 S S72 1 0.583333 0.541735 0.389306 1 S S73 1 0.666608 0.666692 0.389289 1 S S74 1 0.749896 0.791585 0.389357 1 S S75 1 0.833744 0.916367 0.389651 1 S S76 1 0.416352 0.041314 0.389544 1 S S77 1 0.499904 0.166444 0.389477 1 S S78 1 0.583333 0.291609 0.389475 1 S S79 1 0.666685 0.416727 0.389405 1 S S80 1 0.749976 0.541702 0.389325 1 S S81 1 0.833025 0.666551 0.389088 1 S S82 1 0.916000 0.791574 0.388908 1 S S83 1 -0.000257 0.917160 0.388901 1 S S84 1 0.583333 0.041331 0.389464 1 S S85 1 0.666763 0.166444 0.389477 1 S S86 1 0.750065 0.291672 0.389459 1 S S87 1 0.833380 0.416818 0.389404 1 S S88 1 0.916604 0.541702 0.389369 1 S S89 1 -0.000409 0.666250 0.388915 1 S S90 1 0.750315 0.041314 0.389544 1 S S91 1 0.833455 0.166610 0.389437 1 S S92 1 0.916747 0.291856 0.389407 1 S S93 1 0.000073 0.417119 0.389509 1 S S94 1 0.916691 0.041702 0.389386 1 S S95 1 0.000007 0.166784 0.389358 1 S S96 1 0.083333 0.791668 0.607362 1 S S97 1 0.165829 0.916713 0.610872 1 S S98 1 0.083333 0.542329 0.610961 1 S S99 1 0.167170 0.667284 0.610895 1 S S100 1 0.249665 0.790992 0.610893 1 S S101 1 0.332765 0.916291 0.610938 1 S S102 1 0.083333 0.291895 0.610702 1 S S103 1 0.166630 0.416993 0.610838 1 S S104 1 0.250130 0.541940 0.610988 1 S S105 1 0.333457 0.666634 0.610896 1 S S106 1 0.416557 0.791430 0.611009 1 S S107 1 0.499867 0.916422 0.610838 1 S S108 1 0.083333 0.041774 0.610847 1 S S109 1 0.166612 0.166798 0.610767 1 S S110 1 0.249932 0.291834 0.610655 1 S S111 1 0.333301 0.416781 0.610739 1 S S112 1 0.416732 0.541725 0.610815 1 S S113 1 0.500044 0.666639 0.610874 1 S S114 1 0.583333 0.791582 0.610896 1 S S115 1 0.666800 0.916422 0.610838 1 S S116 1 0.249704 0.041622 0.610947 1 S S117 1 0.333248 0.166636 0.610696 1 S S118 1 0.416616 0.291666 0.610589 1 S S119 1 0.499990 0.416717 0.610645 1 S S120 1 0.583333 0.541720 0.610751 1 S S121 1 0.666623 0.666639 0.610874 1 S S122 1 0.750110 0.791430 0.611009 1 S S123 1 0.833901 0.916291 0.610938 1 S S124 1 0.416457 0.041398 0.610778 1 S S125 1 0.499928 0.166468 0.610551 1 S S126 1 0.583333 0.291604 0.610548 1 S S127 1 0.666677 0.416717 0.610645 1 S S128 1 0.749934 0.541725 0.610815 1 S S129 1 0.833210 0.666634 0.610896 1 S S130 1 0.917002 0.790992 0.610892 1 S S131 1 0.000838 0.916713 0.610872 1 S S132 1 0.583333 0.041385 0.610634 1 S S133 1 0.666739 0.166468 0.610551 1 S S134 1 0.750051 0.291666 0.610589 1 S S135 1 0.833366 0.416781 0.610739 1 S S136 1 0.916537 0.541940 0.610988 1 S S137 1 -0.000504 0.667284 0.610895 1 S S138 1 0.750210 0.041398 0.610778 1 S S139 1 0.833419 0.166636 0.610696 1 S S140 1 0.916735 0.291834 0.610655 1 S S141 1 0.000037 0.416993 0.610838 1 S S142 1 0.916962 0.041622 0.610947 1 S S143 1 0.000055 0.166798 0.610767 1 Cl Cl144 1 0.083333 0.791659 0.383792 1