# generated using pymatgen data_HgW48S95 _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 HgW48S95 _chemical_formula_sum 'Hg1 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 Hg Hg1 1 0.083333 0.791660 0.339760 1 W W2 1 -0.000496 0.749756 0.502582 1 W W3 1 0.083333 0.875549 0.502451 1 W W4 1 -0.000175 0.500598 0.500457 1 W W5 1 0.083333 0.627120 0.501383 1 W W6 1 0.167163 0.749756 0.502582 1 W W7 1 0.248022 0.873973 0.501415 1 W W8 1 0.000001 0.250457 0.500028 1 W W9 1 0.083333 0.375642 0.500200 1 W W10 1 0.166842 0.500598 0.500457 1 W W11 1 0.250302 0.625113 0.500153 1 W W12 1 0.333432 0.749673 0.500180 1 W W13 1 0.416432 0.874532 0.500440 1 W W14 1 0.000226 0.000301 0.500141 1 W W15 1 0.083333 0.125561 0.500118 1 W W16 1 0.166666 0.250457 0.500028 1 W W17 1 0.249984 0.375395 0.500061 1 W W18 1 0.333400 0.500186 0.500120 1 W W19 1 0.416976 0.624722 0.500121 1 W W20 1 0.499896 0.749677 0.500121 1 W W21 1 0.583334 0.874661 0.500144 1 W W22 1 0.166441 0.000301 0.500141 1 W W23 1 0.249791 0.125120 0.500122 1 W W24 1 0.333227 0.250160 0.499958 1 W W25 1 0.416693 0.374990 0.499978 1 W W26 1 0.500054 0.499814 0.500032 1 W W27 1 0.583333 0.624757 0.500048 1 W W28 1 0.666770 0.749677 0.500121 1 W W29 1 0.750235 0.874532 0.500440 1 W W30 1 0.332845 -0.000129 0.500459 1 W W31 1 0.416488 0.124816 0.500049 1 W W32 1 0.499937 0.249822 0.499940 1 W W33 1 0.583333 0.374833 0.499978 1 W W34 1 0.666612 0.499814 0.500032 1 W W35 1 0.749691 0.624722 0.500121 1 W W36 1 0.833235 0.749673 0.500180 1 W W37 1 0.918644 0.873973 0.501415 1 W W38 1 0.499787 -0.000367 0.500174 1 W W39 1 0.583333 0.124728 0.499961 1 W W40 1 0.666730 0.249822 0.499940 1 W W41 1 0.749974 0.374990 0.499978 1 W W42 1 0.833266 0.500186 0.500120 1 W W43 1 0.916364 0.625113 0.500153 1 W W44 1 0.666879 -0.000367 0.500174 1 W W45 1 0.750178 0.124816 0.500049 1 W W46 1 0.833440 0.250160 0.499957 1 W W47 1 0.916682 0.375395 0.500061 1 W W48 1 0.833822 -0.000129 0.500459 1 W W49 1 0.916875 0.125120 0.500122 1 S S50 1 0.166397 0.916307 0.390276 1 S S51 1 0.083333 0.543057 0.390532 1 S S52 1 0.166410 0.667176 0.390237 1 S S53 1 0.249425 0.791612 0.390309 1 S S54 1 0.332135 0.915977 0.390603 1 S S55 1 0.083333 0.292276 0.389333 1 S S56 1 0.166591 0.417342 0.389495 1 S S57 1 0.250027 0.541779 0.389406 1 S S58 1 0.333845 0.666385 0.389422 1 S S59 1 0.416669 0.791527 0.389432 1 S S60 1 0.499687 0.916308 0.389512 1 S S61 1 0.083333 0.042343 0.389442 1 S S62 1 0.166649 0.167083 0.389302 1 S S63 1 0.249982 0.292043 0.389196 1 S S64 1 0.333377 0.416854 0.389303 1 S S65 1 0.416809 0.541511 0.389229 1 S S66 1 0.500090 0.666432 0.389215 1 S S67 1 0.583333 0.791354 0.389427 1 S S68 1 0.666980 0.916308 0.389513 1 S S69 1 0.249980 0.041742 0.389465 1 S S70 1 0.333198 0.166677 0.389355 1 S S71 1 0.416648 0.291632 0.389203 1 S S72 1 0.500041 0.416506 0.389186 1 S S73 1 0.583333 0.541448 0.389181 1 S S74 1 0.666577 0.666432 0.389215 1 S S75 1 0.749998 0.791527 0.389432 1 S S76 1 0.834531 0.915977 0.390603 1 S S77 1 0.416318 0.041275 0.389542 1 S S78 1 0.499904 0.166408 0.389251 1 S S79 1 0.583333 0.291455 0.389248 1 S S80 1 0.666625 0.416506 0.389186 1 S S81 1 0.749858 0.541511 0.389228 1 S S82 1 0.832822 0.666385 0.389422 1 S S83 1 0.917241 0.791612 0.390309 1 S S84 1 0.000270 0.916307 0.390276 1 S S85 1 0.583333 0.041247 0.389420 1 S S86 1 0.666763 0.166408 0.389251 1 S S87 1 0.750019 0.291632 0.389203 1 S S88 1 0.833290 0.416854 0.389303 1 S S89 1 0.916640 0.541779 0.389406 1 S S90 1 0.000257 0.667176 0.390237 1 S S91 1 0.750348 0.041275 0.389542 1 S S92 1 0.833469 0.166677 0.389355 1 S S93 1 0.916684 0.292043 0.389196 1 S S94 1 0.000076 0.417342 0.389495 1 S S95 1 0.916687 0.041742 0.389465 1 S S96 1 0.000018 0.167083 0.389302 1 S S97 1 0.083333 0.791726 0.610188 1 S S98 1 0.165430 0.917210 0.612777 1 S S99 1 0.083333 0.542523 0.610878 1 S S100 1 0.167761 0.667386 0.612872 1 S S101 1 0.249865 0.790487 0.612862 1 S S102 1 0.332675 0.916243 0.610865 1 S S103 1 0.083333 0.292166 0.610781 1 S S104 1 0.166750 0.417110 0.611009 1 S S105 1 0.250277 0.541900 0.611238 1 S S106 1 0.333645 0.666468 0.611037 1 S S107 1 0.416684 0.791284 0.611195 1 S S108 1 0.499938 0.916345 0.610966 1 S S109 1 0.083333 0.042111 0.610987 1 S S110 1 0.166644 0.167141 0.610888 1 S S111 1 0.250023 0.292008 0.610773 1 S S112 1 0.333433 0.416782 0.610792 1 S S113 1 0.416877 0.541495 0.610969 1 S S114 1 0.500141 0.666398 0.610965 1 S S115 1 0.583333 0.791348 0.610799 1 S S116 1 0.666728 0.916345 0.610966 1 S S117 1 0.249731 0.041862 0.611172 1 S S118 1 0.333247 0.166771 0.610729 1 S S119 1 0.416656 0.291621 0.610723 1 S S120 1 0.500039 0.416478 0.610815 1 S S121 1 0.583333 0.541431 0.610849 1 S S122 1 0.666526 0.666398 0.610965 1 S S123 1 0.749983 0.791284 0.611195 1 S S124 1 0.833992 0.916243 0.610865 1 S S125 1 0.416490 0.041486 0.610930 1 S S126 1 0.499965 0.166449 0.610695 1 S S127 1 0.583333 0.291436 0.610713 1 S S128 1 0.666628 0.416478 0.610815 1 S S129 1 0.749789 0.541495 0.610969 1 S S130 1 0.833021 0.666468 0.611037 1 S S131 1 0.916802 0.790487 0.612862 1 S S132 1 0.001237 0.917210 0.612777 1 S S133 1 0.583333 0.041380 0.610693 1 S S134 1 0.666701 0.166449 0.610695 1 S S135 1 0.750011 0.291621 0.610723 1 S S136 1 0.833233 0.416782 0.610792 1 S S137 1 0.916389 0.541900 0.611238 1 S S138 1 -0.001094 0.667386 0.612872 1 S S139 1 0.750176 0.041486 0.610930 1 S S140 1 0.833420 0.166771 0.610729 1 S S141 1 0.916644 0.292008 0.610773 1 S S142 1 -0.000083 0.417110 0.611009 1 S S143 1 0.916936 0.041862 0.611172 1 S S144 1 0.000023 0.167141 0.610888 1