# 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 0.791784 0.314381 1 W W2 1 0.001518 0.750769 0.503933 1 W W3 1 0.083333 0.873539 0.503875 1 W W4 1 -0.000006 0.500632 0.500634 1 W W5 1 0.083333 0.626866 0.502237 1 W W6 1 0.165149 0.750769 0.503933 1 W W7 1 0.248199 0.874092 0.502199 1 W W8 1 0.000029 0.250239 0.499921 1 W W9 1 0.083333 0.375461 0.500139 1 W W10 1 0.166672 0.500632 0.500634 1 W W11 1 0.249882 0.625466 0.500698 1 W W12 1 0.332855 0.749826 0.500673 1 W W13 1 0.416229 0.874646 0.500549 1 W W14 1 0.000399 -0.000223 0.500697 1 W W15 1 0.083333 0.125141 0.500150 1 W W16 1 0.166638 0.250239 0.499921 1 W W17 1 0.249942 0.375314 0.499994 1 W W18 1 0.333244 0.500266 0.500115 1 W W19 1 0.416651 0.624955 0.500120 1 W W20 1 0.499812 0.749832 0.500045 1 W W21 1 0.583333 0.874759 0.500046 1 W W22 1 0.166268 -0.000223 0.500697 1 W W23 1 0.249764 0.124910 0.500119 1 W W24 1 0.333225 0.250044 0.499876 1 W W25 1 0.416626 0.375036 0.499898 1 W W26 1 0.499984 0.499948 0.499922 1 W W27 1 0.583333 0.624910 0.499915 1 W W28 1 0.666855 0.749833 0.500046 1 W W29 1 0.750438 0.874646 0.500549 1 W W30 1 0.332803 -0.000276 0.500601 1 W W31 1 0.416478 0.124802 0.499997 1 W W32 1 0.499937 0.249868 0.499886 1 W W33 1 0.583333 0.374909 0.499906 1 W W34 1 0.666683 0.499948 0.499922 1 W W35 1 0.750016 0.624955 0.500120 1 W W36 1 0.833811 0.749826 0.500673 1 W W37 1 0.918468 0.874092 0.502199 1 W W38 1 0.499799 -0.000293 0.500102 1 W W39 1 0.583333 0.124779 0.499889 1 W W40 1 0.666730 0.249868 0.499886 1 W W41 1 0.750040 0.375036 0.499898 1 W W42 1 0.833423 0.500266 0.500115 1 W W43 1 0.916785 0.625466 0.500698 1 W W44 1 0.666867 -0.000293 0.500102 1 W W45 1 0.750189 0.124802 0.499997 1 W W46 1 0.833442 0.250044 0.499876 1 W W47 1 0.916725 0.375314 0.499994 1 W W48 1 0.833863 -0.000276 0.500601 1 W W49 1 0.916902 0.124910 0.500120 1 S S50 1 0.165489 0.915072 0.391521 1 S S51 1 0.083333 0.543245 0.390791 1 S S52 1 0.165596 0.668423 0.391528 1 S S53 1 0.247741 0.791589 0.391529 1 S S54 1 0.331863 0.915884 0.390774 1 S S55 1 0.083333 0.292082 0.389253 1 S S56 1 0.166565 0.417365 0.389558 1 S S57 1 0.249703 0.542211 0.389709 1 S S58 1 0.333146 0.666730 0.389657 1 S S59 1 0.416075 0.791551 0.389663 1 S S60 1 0.499577 0.916324 0.389547 1 S S61 1 0.083334 0.041607 0.389694 1 S S62 1 0.166606 0.166754 0.389287 1 S S63 1 0.249952 0.291918 0.389162 1 S S64 1 0.333271 0.416921 0.389258 1 S S65 1 0.416589 0.541698 0.389242 1 S S66 1 0.499903 0.666580 0.389210 1 S S67 1 0.583333 0.791468 0.389318 1 S S68 1 0.667090 0.916324 0.389548 1 S S69 1 0.249632 0.041257 0.389737 1 S S70 1 0.333128 0.166531 0.389291 1 S S71 1 0.416612 0.291640 0.389140 1 S S72 1 0.499993 0.416603 0.389133 1 S S73 1 0.583333 0.541586 0.389137 1 S S74 1 0.666764 0.666580 0.389210 1 S S75 1 0.750592 0.791551 0.389663 1 S S76 1 0.834804 0.915884 0.390774 1 S S77 1 0.416202 0.041235 0.389570 1 S S78 1 0.499885 0.166436 0.389199 1 S S79 1 0.583333 0.291516 0.389168 1 S S80 1 0.666674 0.416603 0.389133 1 S S81 1 0.750078 0.541698 0.389242 1 S S82 1 0.833521 0.666730 0.389657 1 S S83 1 0.918925 0.791589 0.391529 1 S S84 1 0.001177 0.915072 0.391521 1 S S85 1 0.583333 0.041305 0.389347 1 S S86 1 0.666782 0.166436 0.389199 1 S S87 1 0.750055 0.291640 0.389140 1 S S88 1 0.833396 0.416921 0.389258 1 S S89 1 0.916964 0.542211 0.389709 1 S S90 1 0.001071 0.668423 0.391528 1 S S91 1 0.750465 0.041235 0.389570 1 S S92 1 0.833538 0.166531 0.389291 1 S S93 1 0.916715 0.291918 0.389162 1 S S94 1 0.000102 0.417365 0.389558 1 S S95 1 0.917035 0.041257 0.389737 1 S S96 1 0.000060 0.166754 0.389287 1 S S97 1 0.083333 0.791718 0.614592 1 S S98 1 0.165294 0.916815 0.613274 1 S S99 1 0.083333 0.542274 0.611544 1 S S100 1 0.167457 0.667682 0.613323 1 S S101 1 0.249423 0.790570 0.613291 1 S S102 1 0.332849 0.916359 0.611431 1 S S103 1 0.083333 0.291950 0.610678 1 S S104 1 0.166703 0.416973 0.610961 1 S S105 1 0.250135 0.541960 0.611271 1 S S106 1 0.333480 0.666580 0.611250 1 S S107 1 0.416550 0.791377 0.611151 1 S S108 1 0.499927 0.916423 0.610879 1 S S109 1 0.083333 0.041912 0.611260 1 S S110 1 0.166631 0.166920 0.610810 1 S S111 1 0.249991 0.291865 0.610640 1 S S112 1 0.333364 0.416794 0.610717 1 S S113 1 0.416755 0.541616 0.610839 1 S S114 1 0.500054 0.666532 0.610796 1 S S115 1 0.583333 0.791444 0.610696 1 S S116 1 0.666740 0.916423 0.610880 1 S S117 1 0.249687 0.041695 0.611230 1 S S118 1 0.333219 0.166678 0.610676 1 S S119 1 0.416623 0.291632 0.610611 1 S S120 1 0.500008 0.416579 0.610671 1 S S121 1 0.583333 0.541564 0.610681 1 S S122 1 0.666613 0.666532 0.610796 1 S S123 1 0.750117 0.791377 0.611151 1 S S124 1 0.833818 0.916359 0.611432 1 S S125 1 0.416510 0.041504 0.610890 1 S S126 1 0.499960 0.166496 0.610610 1 S S127 1 0.583333 0.291511 0.610612 1 S S128 1 0.666659 0.416579 0.610671 1 S S129 1 0.749912 0.541616 0.610839 1 S S130 1 0.833187 0.666580 0.611250 1 S S131 1 0.917244 0.790570 0.613291 1 S S132 1 0.001373 0.916815 0.613274 1 S S133 1 0.583333 0.041450 0.610649 1 S S134 1 0.666706 0.166496 0.610610 1 S S135 1 0.750044 0.291632 0.610611 1 S S136 1 0.833302 0.416794 0.610717 1 S S137 1 0.916532 0.541960 0.611271 1 S S138 1 -0.000790 0.667682 0.613323 1 S S139 1 0.750156 0.041504 0.610890 1 S S140 1 0.833447 0.166678 0.610676 1 S S141 1 0.916676 0.291865 0.610640 1 S S142 1 -0.000036 0.416973 0.610961 1 S S143 1 0.916980 0.041695 0.611231 1 S S144 1 0.000036 0.166920 0.610810 1