# generated using pymatgen data_PdW48S95 _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 PdW48S95 _chemical_formula_sum 'Pd1 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 Pd Pd1 1 0.083333 0.791685 0.366998 1 W W2 1 0.000359 0.750184 0.504076 1 W W3 1 0.083333 0.874663 0.504075 1 W W4 1 -0.000022 0.500243 0.500262 1 W W5 1 0.083333 0.625792 0.502064 1 W W6 1 0.166308 0.750184 0.504076 1 W W7 1 0.249262 0.874616 0.501963 1 W W8 1 0.000007 0.249993 0.499477 1 W W9 1 0.083333 0.375078 0.499735 1 W W10 1 0.166689 0.500243 0.500262 1 W W11 1 0.249712 0.625316 0.500562 1 W W12 1 0.332916 0.750092 0.500430 1 W W13 1 0.416501 0.874859 0.500065 1 W W14 1 0.000129 -0.000375 0.500550 1 W W15 1 0.083333 0.124843 0.499634 1 W W16 1 0.166659 0.249992 0.499476 1 W W17 1 0.249990 0.375071 0.499619 1 W W18 1 0.333213 0.500165 0.499639 1 W W19 1 0.416543 0.625102 0.499507 1 W W20 1 0.499888 0.750045 0.499357 1 W W21 1 0.583333 0.874936 0.499557 1 W W22 1 0.166538 -0.000375 0.500550 1 W W23 1 0.249934 0.124823 0.499616 1 W W24 1 0.333291 0.249947 0.499542 1 W W25 1 0.416614 0.375065 0.499544 1 W W26 1 0.499999 0.500072 0.499376 1 W W27 1 0.583333 0.625064 0.499198 1 W W28 1 0.666778 0.750045 0.499357 1 W W29 1 0.750166 0.874859 0.500065 1 W W30 1 0.333117 -0.000127 0.500171 1 W W31 1 0.416608 0.124928 0.499695 1 W W32 1 0.500004 0.249974 0.499653 1 W W33 1 0.583333 0.375022 0.499537 1 W W34 1 0.666668 0.500073 0.499376 1 W W35 1 0.750124 0.625102 0.499506 1 W W36 1 0.833751 0.750092 0.500430 1 W W37 1 0.917404 0.874615 0.501963 1 W W38 1 0.499952 -0.000093 0.499807 1 W W39 1 0.583333 0.124923 0.499749 1 W W40 1 0.666663 0.249973 0.499653 1 W W41 1 0.750052 0.375064 0.499544 1 W W42 1 0.833454 0.500164 0.499638 1 W W43 1 0.916955 0.625316 0.500562 1 W W44 1 0.666715 -0.000093 0.499807 1 W W45 1 0.750059 0.124928 0.499695 1 W W46 1 0.833376 0.249947 0.499542 1 W W47 1 0.916677 0.375071 0.499619 1 W W48 1 0.833550 -0.000127 0.500171 1 W W49 1 0.916732 0.124823 0.499616 1 S S50 1 0.165470 0.914574 0.391460 1 S S51 1 0.083333 0.542556 0.390440 1 S S52 1 0.165164 0.668616 0.391496 1 S S53 1 0.247273 0.791813 0.391440 1 S S54 1 0.332469 0.916222 0.390285 1 S S55 1 0.083333 0.291766 0.388842 1 S S56 1 0.166607 0.417028 0.389209 1 S S57 1 0.249633 0.542222 0.389399 1 S S58 1 0.332826 0.666907 0.389386 1 S S59 1 0.415964 0.791669 0.389171 1 S S60 1 0.499736 0.916559 0.389110 1 S S61 1 0.083333 0.041162 0.389462 1 S S62 1 0.166655 0.166504 0.388857 1 S S63 1 0.249990 0.291726 0.388829 1 S S64 1 0.333241 0.416811 0.388890 1 S S65 1 0.416485 0.541770 0.388790 1 S S66 1 0.499834 0.666750 0.388608 1 S S67 1 0.583333 0.791723 0.388667 1 S S68 1 0.666930 0.916558 0.389110 1 S S69 1 0.249638 0.041118 0.389341 1 S S70 1 0.333279 0.166509 0.388901 1 S S71 1 0.416668 0.291640 0.388928 1 S S72 1 0.499973 0.416666 0.388798 1 S S73 1 0.583333 0.541687 0.388553 1 S S74 1 0.666833 0.666750 0.388608 1 S S75 1 0.750703 0.791669 0.389171 1 S S76 1 0.834198 0.916222 0.390285 1 S S77 1 0.416417 0.041429 0.389222 1 S S78 1 0.499979 0.166566 0.389015 1 S S79 1 0.583333 0.291619 0.388922 1 S S80 1 0.666693 0.416666 0.388798 1 S S81 1 0.750182 0.541770 0.388790 1 S S82 1 0.833841 0.666907 0.389386 1 S S83 1 0.919393 0.791813 0.391440 1 S S84 1 0.001197 0.914574 0.391460 1 S S85 1 0.583333 0.041556 0.389098 1 S S86 1 0.666687 0.166566 0.389015 1 S S87 1 0.749999 0.291640 0.388928 1 S S88 1 0.833426 0.416811 0.388890 1 S S89 1 0.917034 0.542222 0.389399 1 S S90 1 0.001503 0.668616 0.391496 1 S S91 1 0.750250 0.041429 0.389222 1 S S92 1 0.833387 0.166509 0.388900 1 S S93 1 0.916677 0.291726 0.388829 1 S S94 1 0.000060 0.417028 0.389210 1 S S95 1 0.917029 0.041118 0.389341 1 S S96 1 0.000012 0.166504 0.388857 1 S S97 1 0.083333 0.791682 0.613239 1 S S98 1 0.166504 0.917037 0.613281 1 S S99 1 0.083333 0.541466 0.611362 1 S S100 1 0.167158 0.666644 0.613322 1 S S101 1 0.250333 0.791319 0.613236 1 S S102 1 0.333609 0.916739 0.611252 1 S S103 1 0.083333 0.291611 0.610234 1 S S104 1 0.166715 0.416604 0.610523 1 S S105 1 0.250177 0.541736 0.610795 1 S S106 1 0.333518 0.666641 0.610676 1 S S107 1 0.416802 0.791505 0.610566 1 S S108 1 0.500098 0.916564 0.610473 1 S S109 1 0.083333 0.041766 0.610745 1 S S110 1 0.166665 0.166656 0.610196 1 S S111 1 0.249972 0.291653 0.610227 1 S S112 1 0.333352 0.416730 0.610295 1 S S113 1 0.416723 0.541739 0.610153 1 S S114 1 0.500069 0.666702 0.609966 1 S S115 1 0.583333 0.791557 0.610087 1 S S116 1 0.666569 0.916564 0.610473 1 S S117 1 0.249913 0.041744 0.610742 1 S S118 1 0.333259 0.166644 0.610303 1 S S119 1 0.416621 0.291682 0.610269 1 S S120 1 0.499995 0.416764 0.610191 1 S S121 1 0.583333 0.541786 0.610011 1 S S122 1 0.666598 0.666702 0.609966 1 S S123 1 0.749865 0.791504 0.610566 1 S S124 1 0.833057 0.916738 0.611252 1 S S125 1 0.416688 0.041662 0.610553 1 S S126 1 0.499961 0.166635 0.610411 1 S S127 1 0.583333 0.291701 0.610358 1 S S128 1 0.666672 0.416764 0.610191 1 S S129 1 0.749945 0.541739 0.610152 1 S S130 1 0.833148 0.666641 0.610676 1 S S131 1 0.916333 0.791319 0.613236 1 S S132 1 0.000162 0.917037 0.613282 1 S S133 1 0.583333 0.041599 0.610485 1 S S134 1 0.666706 0.166635 0.610411 1 S S135 1 0.750046 0.291682 0.610269 1 S S136 1 0.833315 0.416730 0.610295 1 S S137 1 0.916490 0.541736 0.610795 1 S S138 1 -0.000491 0.666644 0.613322 1 S S139 1 0.749979 0.041661 0.610553 1 S S140 1 0.833408 0.166644 0.610303 1 S S141 1 0.916694 0.291653 0.610227 1 S S142 1 -0.000049 0.416604 0.610524 1 S S143 1 0.916754 0.041743 0.610743 1 S S144 1 0.000002 0.166656 0.610196 1