# 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 0.791730 0.338982 1 W W2 1 -0.000850 0.749722 0.501077 1 W W3 1 0.083333 0.875889 0.501046 1 W W4 1 -0.000113 0.500910 0.500494 1 W W5 1 0.083333 0.627313 0.500674 1 W W6 1 0.167517 0.749722 0.501077 1 W W7 1 0.247967 0.873975 0.500637 1 W W8 1 0.000087 0.250373 0.500492 1 W W9 1 0.083333 0.375729 0.500663 1 W W10 1 0.166780 0.500910 0.500494 1 W W11 1 0.250243 0.625328 0.499719 1 W W12 1 0.333348 0.749791 0.499743 1 W W13 1 0.416264 0.874411 0.500575 1 W W14 1 0.000268 0.000119 0.499704 1 W W15 1 0.083333 0.125265 0.500169 1 W W16 1 0.166579 0.250373 0.500492 1 W W17 1 0.249870 0.375494 0.500453 1 W W18 1 0.333305 0.500398 0.500291 1 W W19 1 0.416810 0.624980 0.500209 1 W W20 1 0.499884 0.749763 0.500548 1 W W21 1 0.583333 0.874516 0.500826 1 W W22 1 0.166399 0.000119 0.499704 1 W W23 1 0.249662 0.124903 0.500275 1 W W24 1 0.333088 0.250016 0.500272 1 W W25 1 0.416540 0.375105 0.500145 1 W W26 1 0.500038 0.500035 0.500246 1 W W27 1 0.583334 0.624975 0.500491 1 W W28 1 0.666783 0.749763 0.500548 1 W W29 1 0.750403 0.874411 0.500575 1 W W30 1 0.332644 -0.000396 0.500434 1 W W31 1 0.416340 0.124568 0.500316 1 W W32 1 0.499898 0.249703 0.499978 1 W W33 1 0.583333 0.374920 0.499925 1 W W34 1 0.666628 0.500035 0.500246 1 W W35 1 0.749857 0.624980 0.500209 1 W W36 1 0.833319 0.749791 0.499743 1 W W37 1 0.918699 0.873975 0.500637 1 W W38 1 0.499725 -0.000618 0.500760 1 W W39 1 0.583333 0.124426 0.500359 1 W W40 1 0.666769 0.249703 0.499978 1 W W41 1 0.750127 0.375105 0.500145 1 W W42 1 0.833362 0.500398 0.500291 1 W W43 1 0.916424 0.625328 0.499719 1 W W44 1 0.666941 -0.000618 0.500760 1 W W45 1 0.750327 0.124567 0.500315 1 W W46 1 0.833579 0.250016 0.500272 1 W W47 1 0.916797 0.375494 0.500453 1 W W48 1 0.834023 -0.000397 0.500434 1 W W49 1 0.917004 0.124903 0.500274 1 S S50 1 0.166580 0.916431 0.389148 1 S S51 1 0.083333 0.543079 0.390268 1 S S52 1 0.166481 0.667059 0.389175 1 S S53 1 0.249749 0.791767 0.389162 1 S S54 1 0.332336 0.915924 0.390240 1 S S55 1 0.083333 0.292270 0.389983 1 S S56 1 0.166518 0.417471 0.389943 1 S S57 1 0.250003 0.541931 0.389330 1 S S58 1 0.333923 0.666500 0.389020 1 S S59 1 0.416813 0.791517 0.389401 1 S S60 1 0.499797 0.916099 0.390107 1 S S61 1 0.083333 0.042265 0.389055 1 S S62 1 0.166622 0.166998 0.389649 1 S S63 1 0.249781 0.292060 0.389870 1 S S64 1 0.333161 0.416982 0.389731 1 S S65 1 0.416704 0.541726 0.389524 1 S S66 1 0.500147 0.666650 0.389614 1 S S67 1 0.583333 0.791411 0.389944 1 S S68 1 0.666870 0.916099 0.390106 1 S S69 1 0.249949 0.041605 0.389337 1 S S70 1 0.333087 0.166504 0.389770 1 S S71 1 0.416439 0.291604 0.389694 1 S S72 1 0.499905 0.416734 0.389561 1 S S73 1 0.583333 0.541766 0.389628 1 S S74 1 0.666521 0.666650 0.389613 1 S S75 1 0.749853 0.791517 0.389401 1 S S76 1 0.834331 0.915924 0.390240 1 S S77 1 0.416346 0.040943 0.389971 1 S S78 1 0.499854 0.166042 0.389800 1 S S79 1 0.583333 0.291410 0.389506 1 S S80 1 0.666762 0.416733 0.389562 1 S S81 1 0.749962 0.541726 0.389524 1 S S82 1 0.832744 0.666500 0.389020 1 S S83 1 0.916917 0.791767 0.389162 1 S S84 1 0.000087 0.916431 0.389148 1 S S85 1 0.583333 0.040862 0.390173 1 S S86 1 0.666812 0.166042 0.389800 1 S S87 1 0.750228 0.291604 0.389694 1 S S88 1 0.833506 0.416982 0.389731 1 S S89 1 0.916664 0.541931 0.389330 1 S S90 1 0.000186 0.667059 0.389175 1 S S91 1 0.750321 0.040943 0.389971 1 S S92 1 0.833579 0.166504 0.389770 1 S S93 1 0.916885 0.292060 0.389870 1 S S94 1 0.000149 0.417471 0.389943 1 S S95 1 0.916717 0.041605 0.389336 1 S S96 1 0.000045 0.166998 0.389648 1 S S97 1 0.083333 0.791774 0.608160 1 S S98 1 0.165247 0.916871 0.612146 1 S S99 1 0.083333 0.543063 0.610801 1 S S100 1 0.167578 0.667839 0.612179 1 S S101 1 0.249497 0.790548 0.612171 1 S S102 1 0.332290 0.915982 0.610794 1 S S103 1 0.083333 0.292176 0.611138 1 S S104 1 0.166664 0.417516 0.611195 1 S S105 1 0.250146 0.542411 0.611170 1 S S106 1 0.333333 0.666772 0.610910 1 S S107 1 0.416253 0.791197 0.611311 1 S S108 1 0.499657 0.916039 0.611441 1 S S109 1 0.083333 0.041696 0.610832 1 S S110 1 0.166563 0.166821 0.611023 1 S S111 1 0.249925 0.292022 0.610968 1 S S112 1 0.333332 0.416990 0.610901 1 S S113 1 0.416714 0.541779 0.611051 1 S S114 1 0.499964 0.666537 0.611316 1 S S115 1 0.583333 0.791252 0.611471 1 S S116 1 0.667010 0.916039 0.611441 1 S S117 1 0.249424 0.041459 0.611080 1 S S118 1 0.333068 0.166518 0.610815 1 S S119 1 0.416631 0.291599 0.610532 1 S S120 1 0.500027 0.416612 0.610619 1 S S121 1 0.583333 0.541623 0.611029 1 S S122 1 0.666703 0.666537 0.611316 1 S S123 1 0.750414 0.791197 0.611311 1 S S124 1 0.834377 0.915982 0.610794 1 S S125 1 0.416142 0.041130 0.611087 1 S S126 1 0.499823 0.166275 0.610607 1 S S127 1 0.583333 0.291444 0.610279 1 S S128 1 0.666639 0.416612 0.610619 1 S S129 1 0.749953 0.541779 0.611051 1 S S130 1 0.833334 0.666772 0.610910 1 S S131 1 0.917169 0.790548 0.612171 1 S S132 1 0.001419 0.916871 0.612146 1 S S133 1 0.583333 0.041098 0.611146 1 S S134 1 0.666844 0.166274 0.610607 1 S S135 1 0.750036 0.291599 0.610531 1 S S136 1 0.833334 0.416990 0.610901 1 S S137 1 0.916521 0.542410 0.611170 1 S S138 1 -0.000911 0.667839 0.612179 1 S S139 1 0.750524 0.041130 0.611086 1 S S140 1 0.833598 0.166518 0.610815 1 S S141 1 0.916741 0.292022 0.610968 1 S S142 1 0.000003 0.417516 0.611195 1 S S143 1 0.917242 0.041459 0.611080 1 S S144 1 0.000103 0.166821 0.611023 1