# generated using pymatgen data_PbW48S95 _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 PbW48S95 _chemical_formula_sum 'Pb1 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 Pb Pb1 1 0.083333 0.791485 0.327504 1 W W2 1 0.000963 0.750510 0.504201 1 W W3 1 0.083338 0.874091 0.504339 1 W W4 1 0.000014 0.500146 0.500461 1 W W5 1 0.083332 0.625627 0.501854 1 W W6 1 0.165700 0.750517 0.504202 1 W W7 1 0.249269 0.874644 0.501854 1 W W8 1 0.000006 0.249983 0.499847 1 W W9 1 0.083333 0.375076 0.499995 1 W W10 1 0.166653 0.500147 0.500461 1 W W11 1 0.249769 0.625249 0.500891 1 W W12 1 0.332980 0.750030 0.500863 1 W W13 1 0.416527 0.874932 0.500391 1 W W14 1 0.000146 -0.000258 0.500913 1 W W15 1 0.083333 0.124952 0.500079 1 W W16 1 0.166660 0.249983 0.499847 1 W W17 1 0.249965 0.375056 0.499901 1 W W18 1 0.333211 0.500132 0.499975 1 W W19 1 0.416596 0.625041 0.500039 1 W W20 1 0.499884 0.750019 0.499879 1 W W21 1 0.583333 0.874995 0.499871 1 W W22 1 0.166521 -0.000257 0.500913 1 W W23 1 0.249921 0.124871 0.499972 1 W W24 1 0.333292 0.249972 0.499835 1 W W25 1 0.416619 0.375034 0.499866 1 W W26 1 0.499958 0.500025 0.499871 1 W W27 1 0.583333 0.625036 0.499820 1 W W28 1 0.666782 0.750019 0.499879 1 W W29 1 0.750140 0.874932 0.500391 1 W W30 1 0.333173 -0.000064 0.500445 1 W W31 1 0.416616 0.124945 0.499915 1 W W32 1 0.499973 0.249988 0.499887 1 W W33 1 0.583333 0.375003 0.499904 1 W W34 1 0.666709 0.500024 0.499871 1 W W35 1 0.750070 0.625040 0.500040 1 W W36 1 0.833687 0.750030 0.500864 1 W W37 1 0.917398 0.874642 0.501854 1 W W38 1 0.499935 -0.000048 0.499955 1 W W39 1 0.583333 0.124980 0.499863 1 W W40 1 0.666693 0.249988 0.499887 1 W W41 1 0.750048 0.375034 0.499866 1 W W42 1 0.833456 0.500131 0.499975 1 W W43 1 0.916898 0.625248 0.500893 1 W W44 1 0.666732 -0.000048 0.499955 1 W W45 1 0.750051 0.124945 0.499915 1 W W46 1 0.833375 0.249971 0.499835 1 W W47 1 0.916702 0.375056 0.499901 1 W W48 1 0.833494 -0.000065 0.500445 1 W W49 1 0.916746 0.124871 0.499972 1 S S50 1 0.165704 0.914925 0.391201 1 S S51 1 0.083333 0.542365 0.390406 1 S S52 1 0.165327 0.668235 0.391154 1 S S53 1 0.247864 0.791858 0.391120 1 S S54 1 0.332565 0.916307 0.390430 1 S S55 1 0.083333 0.291738 0.389169 1 S S56 1 0.166604 0.416938 0.389372 1 S S57 1 0.249642 0.542105 0.389656 1 S S58 1 0.332894 0.666862 0.389908 1 S S59 1 0.416074 0.791697 0.389622 1 S S60 1 0.499740 0.916566 0.389323 1 S S61 1 0.083334 0.041272 0.389945 1 S S62 1 0.166625 0.166528 0.389205 1 S S63 1 0.249973 0.291699 0.389117 1 S S64 1 0.333249 0.416805 0.389180 1 S S65 1 0.416530 0.541761 0.389210 1 S S66 1 0.499861 0.666702 0.389161 1 S S67 1 0.583333 0.791655 0.389150 1 S S68 1 0.666927 0.916566 0.389323 1 S S69 1 0.249713 0.041207 0.389653 1 S S70 1 0.333237 0.166533 0.389176 1 S S71 1 0.416636 0.291667 0.389143 1 S S72 1 0.499982 0.416671 0.389155 1 S S73 1 0.583333 0.541675 0.389136 1 S S74 1 0.666805 0.666702 0.389161 1 S S75 1 0.750593 0.791697 0.389622 1 S S76 1 0.834102 0.916306 0.390430 1 S S77 1 0.416410 0.041485 0.389363 1 S S78 1 0.499951 0.166627 0.389158 1 S S79 1 0.583333 0.291649 0.389187 1 S S80 1 0.666684 0.416671 0.389155 1 S S81 1 0.750137 0.541761 0.389210 1 S S82 1 0.833773 0.666861 0.389909 1 S S83 1 0.918802 0.791856 0.391122 1 S S84 1 0.000964 0.914924 0.391200 1 S S85 1 0.583333 0.041581 0.389195 1 S S86 1 0.666716 0.166627 0.389158 1 S S87 1 0.750031 0.291666 0.389143 1 S S88 1 0.833417 0.416804 0.389180 1 S S89 1 0.917024 0.542104 0.389657 1 S S90 1 0.001337 0.668234 0.391156 1 S S91 1 0.750257 0.041485 0.389363 1 S S92 1 0.833430 0.166533 0.389176 1 S S93 1 0.916694 0.291699 0.389117 1 S S94 1 0.000063 0.416938 0.389372 1 S S95 1 0.916954 0.041206 0.389652 1 S S96 1 0.000042 0.166528 0.389205 1 S S97 1 0.083332 0.791678 0.614160 1 S S98 1 0.166596 0.917002 0.613182 1 S S99 1 0.083334 0.541571 0.611493 1 S S100 1 0.166961 0.666561 0.613132 1 S S101 1 0.250274 0.791465 0.613167 1 S S102 1 0.333397 0.916700 0.611417 1 S S103 1 0.083333 0.291650 0.610576 1 S S104 1 0.166695 0.416607 0.610810 1 S S105 1 0.250092 0.541698 0.611117 1 S S106 1 0.333448 0.666592 0.611138 1 S S107 1 0.416743 0.791565 0.611024 1 S S108 1 0.500080 0.916661 0.610745 1 S S109 1 0.083333 0.041819 0.611171 1 S S110 1 0.166669 0.166687 0.610680 1 S S111 1 0.249994 0.291664 0.610561 1 S S112 1 0.333308 0.416721 0.610604 1 S S113 1 0.416654 0.541678 0.610672 1 S S114 1 0.500021 0.666683 0.610607 1 S S115 1 0.583333 0.791637 0.610503 1 S S116 1 0.666587 0.916661 0.610745 1 S S117 1 0.249924 0.041760 0.611118 1 S S118 1 0.333281 0.166644 0.610599 1 S S119 1 0.416610 0.291668 0.610590 1 S S120 1 0.499967 0.416678 0.610614 1 S S121 1 0.583333 0.541689 0.610547 1 S S122 1 0.666645 0.666683 0.610607 1 S S123 1 0.749923 0.791566 0.611025 1 S S124 1 0.833271 0.916699 0.611416 1 S S125 1 0.416708 0.041697 0.610794 1 S S126 1 0.499985 0.166643 0.610611 1 S S127 1 0.583333 0.291648 0.610645 1 S S128 1 0.666699 0.416678 0.610614 1 S S129 1 0.750012 0.541677 0.610672 1 S S130 1 0.833218 0.666592 0.611139 1 S S131 1 0.916393 0.791466 0.613167 1 S S132 1 0.000071 0.917002 0.613182 1 S S133 1 0.583333 0.041656 0.610581 1 S S134 1 0.666682 0.166643 0.610611 1 S S135 1 0.750057 0.291668 0.610590 1 S S136 1 0.833358 0.416720 0.610604 1 S S137 1 0.916574 0.541696 0.611117 1 S S138 1 -0.000294 0.666560 0.613132 1 S S139 1 0.749959 0.041697 0.610793 1 S S140 1 0.833386 0.166644 0.610599 1 S S141 1 0.916673 0.291664 0.610561 1 S S142 1 -0.000028 0.416607 0.610810 1 S S143 1 0.916743 0.041759 0.611117 1 S S144 1 -0.000003 0.166687 0.610680 1