# generated using pymatgen data_HgW47S96 _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 HgW47S96 _chemical_formula_sum 'Hg1 W47 S96' _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 0.000007 0.748371 0.500000 1 W W2 1 0.088305 0.878297 0.500001 1 W W3 1 -0.000001 0.496115 0.500001 1 W W4 1 0.083633 0.619065 0.500001 1 W W5 1 0.171310 0.752421 0.500001 1 W W6 1 0.252813 0.876811 0.500003 1 W W7 1 -0.000000 0.248802 0.500002 1 W W8 1 0.083561 0.372953 0.500002 1 W W9 1 0.167361 0.497487 0.500002 1 W W10 1 0.249846 0.624980 0.500002 1 W W11 1 0.335153 0.750682 0.500003 1 W W12 1 0.417516 0.876084 0.500004 1 W W13 1 0.000000 0.000053 0.500002 1 W W14 1 0.083589 0.124641 0.500003 1 W W15 1 0.166995 0.249218 0.500002 1 W W16 1 0.250445 0.374008 0.500002 1 W W17 1 0.333326 0.499944 0.500003 1 W W18 1 0.416685 0.625326 0.500002 1 W W19 1 0.499999 0.750596 0.500003 1 W W20 1 0.582484 0.876084 0.500004 1 W W21 1 0.168497 0.001551 0.500003 1 W W22 1 0.250848 0.125664 0.500004 1 W W23 1 0.333747 0.250183 0.500003 1 W W24 1 0.416762 0.375290 0.500003 1 W W25 1 0.499999 0.500291 0.500003 1 W W26 1 0.583313 0.625326 0.500001 1 W W27 1 0.664846 0.750681 0.500003 1 W W28 1 0.747188 0.876810 0.500003 1 W W29 1 0.334518 0.001242 0.500004 1 W W30 1 0.417038 0.125892 0.500004 1 W W31 1 0.500000 0.250646 0.500002 1 W W32 1 0.583238 0.375290 0.500003 1 W W33 1 0.666673 0.499943 0.500003 1 W W34 1 0.750153 0.624979 0.500002 1 W W35 1 0.828690 0.752419 0.500001 1 W W36 1 0.911697 0.878295 0.500001 1 W W37 1 0.500000 0.001135 0.500004 1 W W38 1 0.582962 0.125892 0.500004 1 W W39 1 0.666253 0.250181 0.500003 1 W W40 1 0.749554 0.374007 0.500001 1 W W41 1 0.832637 0.497486 0.500002 1 W W42 1 0.916365 0.619063 0.500001 1 W W43 1 0.665482 0.001241 0.500004 1 W W44 1 0.749153 0.125662 0.500003 1 W W45 1 0.833005 0.249217 0.500002 1 W W46 1 0.916439 0.372953 0.500002 1 W W47 1 0.831504 0.001550 0.500002 1 W W48 1 0.916412 0.124640 0.500002 1 S S49 1 0.094753 0.798043 0.384844 1 S S50 1 0.170237 0.919462 0.388513 1 S S51 1 0.084167 0.536915 0.388680 1 S S52 1 0.165402 0.667093 0.391309 1 S S53 1 0.253798 0.793163 0.388815 1 S S54 1 0.335129 0.918163 0.388738 1 S S55 1 0.083471 0.290122 0.389035 1 S S56 1 0.167073 0.414696 0.389059 1 S S57 1 0.249975 0.541444 0.389306 1 S S58 1 0.333263 0.666796 0.389265 1 S S59 1 0.417566 0.792531 0.388990 1 S S60 1 0.500000 0.917888 0.388918 1 S S61 1 0.083535 0.041596 0.389152 1 S S62 1 0.166940 0.166251 0.389126 1 S S63 1 0.250268 0.291046 0.389083 1 S S64 1 0.333370 0.416635 0.389271 1 S S65 1 0.416616 0.541915 0.389388 1 S S66 1 0.499999 0.667019 0.389303 1 S S67 1 0.582434 0.792530 0.388990 1 S S68 1 0.664872 0.918163 0.388739 1 S S69 1 0.251315 0.042869 0.388942 1 S S70 1 0.333874 0.167264 0.388977 1 S S71 1 0.416796 0.292165 0.389144 1 S S72 1 0.500000 0.417061 0.389235 1 S S73 1 0.583383 0.541914 0.389388 1 S S74 1 0.666736 0.666796 0.389266 1 S S75 1 0.746202 0.793162 0.388815 1 S S76 1 0.829764 0.919461 0.388513 1 S S77 1 0.417220 0.042852 0.388905 1 S S78 1 0.500000 0.167585 0.389050 1 S S79 1 0.583204 0.292164 0.389144 1 S S80 1 0.666630 0.416633 0.389271 1 S S81 1 0.750023 0.541443 0.389306 1 S S82 1 0.834598 0.667092 0.391309 1 S S83 1 0.905251 0.798040 0.384847 1 S S84 1 0.000000 0.915920 0.391174 1 S S85 1 0.582781 0.042852 0.388905 1 S S86 1 0.666127 0.167262 0.388978 1 S S87 1 0.749732 0.291045 0.389084 1 S S88 1 0.832926 0.414695 0.389059 1 S S89 1 0.915832 0.536914 0.388679 1 S S90 1 -0.000001 0.653295 0.384381 1 S S91 1 0.748686 0.042868 0.388942 1 S S92 1 0.833061 0.166250 0.389126 1 S S93 1 0.916528 0.290122 0.389035 1 S S94 1 -0.000000 0.413685 0.388793 1 S S95 1 0.916465 0.041595 0.389152 1 S S96 1 -0.000001 0.165806 0.389194 1 S S97 1 0.094752 0.798043 0.615156 1 S S98 1 0.170237 0.919462 0.611485 1 S S99 1 0.084167 0.536915 0.611318 1 S S100 1 0.165402 0.667093 0.608690 1 S S101 1 0.253798 0.793163 0.611183 1 S S102 1 0.335128 0.918164 0.611259 1 S S103 1 0.083472 0.290122 0.610962 1 S S104 1 0.167073 0.414696 0.610938 1 S S105 1 0.249975 0.541444 0.610692 1 S S106 1 0.333263 0.666796 0.610733 1 S S107 1 0.417566 0.792531 0.611008 1 S S108 1 0.500000 0.917887 0.611082 1 S S109 1 0.083535 0.041596 0.610846 1 S S110 1 0.166940 0.166251 0.610871 1 S S111 1 0.250267 0.291046 0.610912 1 S S112 1 0.333370 0.416635 0.610726 1 S S113 1 0.416616 0.541915 0.610609 1 S S114 1 0.499999 0.667020 0.610695 1 S S115 1 0.582434 0.792530 0.611008 1 S S116 1 0.664872 0.918163 0.611259 1 S S117 1 0.251315 0.042869 0.611055 1 S S118 1 0.333874 0.167264 0.611019 1 S S119 1 0.416796 0.292165 0.610853 1 S S120 1 0.500000 0.417061 0.610762 1 S S121 1 0.583383 0.541914 0.610609 1 S S122 1 0.666736 0.666796 0.610733 1 S S123 1 0.746202 0.793161 0.611183 1 S S124 1 0.829764 0.919461 0.611485 1 S S125 1 0.417219 0.042852 0.611092 1 S S126 1 0.500000 0.167585 0.610946 1 S S127 1 0.583204 0.292164 0.610853 1 S S128 1 0.666630 0.416633 0.610727 1 S S129 1 0.750023 0.541443 0.610692 1 S S130 1 0.834598 0.667092 0.608689 1 S S131 1 0.905251 0.798040 0.615153 1 S S132 1 0.000000 0.915920 0.608825 1 S S133 1 0.582782 0.042852 0.611092 1 S S134 1 0.666127 0.167262 0.611019 1 S S135 1 0.749733 0.291045 0.610912 1 S S136 1 0.832926 0.414696 0.610938 1 S S137 1 0.915831 0.536914 0.611319 1 S S138 1 -0.000001 0.653295 0.615617 1 S S139 1 0.748686 0.042868 0.611055 1 S S140 1 0.833060 0.166250 0.610871 1 S S141 1 0.916528 0.290122 0.610962 1 S S142 1 -0.000000 0.413685 0.611205 1 S S143 1 0.916465 0.041595 0.610846 1 S S144 1 -0.000000 0.165806 0.610804 1