# 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 -0.001238 0.749401 0.499396 1 W W2 1 0.083333 0.876220 0.499369 1 W W3 1 -0.000022 0.500427 0.500312 1 W W4 1 0.083333 0.625803 0.500180 1 W W5 1 0.167904 0.749401 0.499396 1 W W6 1 0.249253 0.874596 0.500158 1 W W7 1 0.000062 0.250155 0.500044 1 W W8 1 0.083333 0.375308 0.500136 1 W W9 1 0.166688 0.500427 0.500312 1 W W10 1 0.250215 0.625051 0.499874 1 W W11 1 0.333449 0.749846 0.499879 1 W W12 1 0.416388 0.874741 0.500308 1 W W13 1 0.000117 0.000129 0.499860 1 W W14 1 0.083333 0.125125 0.500026 1 W W15 1 0.166605 0.250155 0.500044 1 W W16 1 0.249938 0.375233 0.500075 1 W W17 1 0.333357 0.500142 0.500134 1 W W18 1 0.416777 0.625009 0.500045 1 W W19 1 0.499996 0.749934 0.500178 1 W W20 1 0.583333 0.874812 0.500136 1 W W21 1 0.166549 0.000130 0.499860 1 W W22 1 0.249873 0.124990 0.500129 1 W W23 1 0.333216 0.250019 0.500032 1 W W24 1 0.416608 0.375079 0.500028 1 W W25 1 0.500033 0.500079 0.500046 1 W W26 1 0.583333 0.625022 0.500078 1 W W27 1 0.666670 0.749934 0.500178 1 W W28 1 0.750278 0.874741 0.500308 1 W W29 1 0.332949 -0.000236 0.500294 1 W W30 1 0.416485 0.124801 0.500058 1 W W31 1 0.499968 0.249907 0.499990 1 W W32 1 0.583333 0.375016 0.500008 1 W W33 1 0.666634 0.500079 0.500046 1 W W34 1 0.749890 0.625009 0.500046 1 W W35 1 0.833217 0.749846 0.499879 1 W W36 1 0.917414 0.874596 0.500158 1 W W37 1 0.499848 -0.000263 0.500118 1 W W38 1 0.583333 0.124758 0.500005 1 W W39 1 0.666699 0.249907 0.499990 1 W W40 1 0.750059 0.375079 0.500028 1 W W41 1 0.833310 0.500142 0.500134 1 W W42 1 0.916451 0.625051 0.499874 1 W W43 1 0.666819 -0.000263 0.500119 1 W W44 1 0.750182 0.124801 0.500058 1 W W45 1 0.833451 0.250019 0.500032 1 W W46 1 0.916729 0.375233 0.500075 1 W W47 1 0.833717 -0.000236 0.500295 1 W W48 1 0.916794 0.124990 0.500129 1 S S49 1 0.166930 0.917154 0.388839 1 S S50 1 0.083333 0.542188 0.389649 1 S S51 1 0.167061 0.666250 0.388855 1 S S52 1 0.250657 0.791586 0.388847 1 S S53 1 0.332913 0.916364 0.389635 1 S S54 1 0.083333 0.291921 0.389355 1 S S55 1 0.166592 0.417115 0.389494 1 S S56 1 0.250050 0.541718 0.389346 1 S S57 1 0.333621 0.666560 0.389053 1 S S58 1 0.416746 0.791590 0.389338 1 S S59 1 0.499755 0.916368 0.389496 1 S S60 1 0.083333 0.041931 0.389065 1 S S61 1 0.166660 0.166761 0.389331 1 S S62 1 0.249915 0.291845 0.389377 1 S S63 1 0.333278 0.416822 0.389374 1 S S64 1 0.416676 0.541714 0.389308 1 S S65 1 0.500049 0.666709 0.389277 1 S S66 1 0.583333 0.791573 0.389345 1 S S67 1 0.666911 0.916368 0.389496 1 S S68 1 0.249966 0.041681 0.389359 1 S S69 1 0.333207 0.166597 0.389405 1 S S70 1 0.416599 0.291670 0.389421 1 S S71 1 0.499977 0.416733 0.389378 1 S S72 1 0.583333 0.541746 0.389283 1 S S73 1 0.666618 0.666710 0.389277 1 S S74 1 0.749920 0.791590 0.389338 1 S S75 1 0.833754 0.916364 0.389635 1 S S76 1 0.416342 0.041313 0.389522 1 S S77 1 0.499901 0.166450 0.389440 1 S S78 1 0.583333 0.291614 0.389424 1 S S79 1 0.666689 0.416733 0.389378 1 S S80 1 0.749991 0.541714 0.389308 1 S S81 1 0.833045 0.666560 0.389053 1 S S82 1 0.916010 0.791586 0.388847 1 S S83 1 -0.000264 0.917154 0.388839 1 S S84 1 0.583333 0.041339 0.389428 1 S S85 1 0.666765 0.166450 0.389440 1 S S86 1 0.750068 0.291670 0.389421 1 S S87 1 0.833388 0.416822 0.389374 1 S S88 1 0.916616 0.541718 0.389346 1 S S89 1 -0.000394 0.666250 0.388855 1 S S90 1 0.750325 0.041313 0.389522 1 S S91 1 0.833460 0.166597 0.389405 1 S S92 1 0.916752 0.291845 0.389377 1 S S93 1 0.000074 0.417115 0.389494 1 S S94 1 0.916700 0.041681 0.389359 1 S S95 1 0.000006 0.166761 0.389331 1 S S96 1 0.083333 0.791669 0.607283 1 S S97 1 0.165816 0.916689 0.610904 1 S S98 1 0.083333 0.542336 0.611002 1 S S99 1 0.167148 0.667303 0.610930 1 S S100 1 0.249635 0.790996 0.610927 1 S S101 1 0.332746 0.916282 0.610977 1 S S102 1 0.083333 0.291874 0.610742 1 S S103 1 0.166628 0.416985 0.610871 1 S S104 1 0.250117 0.541962 0.611026 1 S S105 1 0.333429 0.666648 0.610931 1 S S106 1 0.416523 0.791429 0.611046 1 S S107 1 0.499861 0.916432 0.610870 1 S S108 1 0.083333 0.041747 0.610888 1 S S109 1 0.166609 0.166776 0.610796 1 S S110 1 0.249930 0.291820 0.610688 1 S S111 1 0.333295 0.416784 0.610774 1 S S112 1 0.416717 0.541738 0.610844 1 S S113 1 0.500031 0.666655 0.610904 1 S S114 1 0.583333 0.791595 0.610934 1 S S115 1 0.666806 0.916432 0.610870 1 S S116 1 0.249684 0.041600 0.610990 1 S S117 1 0.333245 0.166625 0.610733 1 S S118 1 0.416615 0.291664 0.610613 1 S S119 1 0.499986 0.416720 0.610673 1 S S120 1 0.583333 0.541731 0.610789 1 S S121 1 0.666636 0.666655 0.610905 1 S S122 1 0.750143 0.791429 0.611046 1 S S123 1 0.833921 0.916282 0.610977 1 S S124 1 0.416450 0.041399 0.610811 1 S S125 1 0.499928 0.166473 0.610585 1 S S126 1 0.583333 0.291609 0.610590 1 S S127 1 0.666681 0.416720 0.610673 1 S S128 1 0.749949 0.541738 0.610844 1 S S129 1 0.833238 0.666648 0.610931 1 S S130 1 0.917032 0.790996 0.610927 1 S S131 1 0.000850 0.916689 0.610904 1 S S132 1 0.583333 0.041395 0.610666 1 S S133 1 0.666738 0.166473 0.610585 1 S S134 1 0.750052 0.291664 0.610613 1 S S135 1 0.833371 0.416784 0.610774 1 S S136 1 0.916549 0.541961 0.611026 1 S S137 1 -0.000482 0.667303 0.610930 1 S S138 1 0.750216 0.041399 0.610811 1 S S139 1 0.833422 0.166625 0.610733 1 S S140 1 0.916737 0.291820 0.610688 1 S S141 1 0.000038 0.416985 0.610871 1 S S142 1 0.916982 0.041600 0.610990 1 S S143 1 0.000058 0.166776 0.610796 1 Cl Cl144 1 0.083333 0.791660 0.383727 1