# 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 0.791708 0.367199 1 W W2 1 0.000275 0.750153 0.504322 1 W W3 1 0.083333 0.874731 0.504328 1 W W4 1 -0.000006 0.500253 0.500323 1 W W5 1 0.083333 0.625740 0.502214 1 W W6 1 0.166392 0.750153 0.504322 1 W W7 1 0.249336 0.874656 0.502145 1 W W8 1 0.000007 0.249995 0.499392 1 W W9 1 0.083333 0.375078 0.499702 1 W W10 1 0.166672 0.500254 0.500323 1 W W11 1 0.249722 0.625310 0.500637 1 W W12 1 0.332938 0.750099 0.500537 1 W W13 1 0.416519 0.874864 0.500126 1 W W14 1 0.000106 -0.000358 0.500640 1 W W15 1 0.083333 0.124794 0.499574 1 W W16 1 0.166659 0.249995 0.499392 1 W W17 1 0.249993 0.375075 0.499551 1 W W18 1 0.333205 0.500207 0.499583 1 W W19 1 0.416504 0.625124 0.499445 1 W W20 1 0.499904 0.750055 0.499326 1 W W21 1 0.583333 0.874901 0.499547 1 W W22 1 0.166561 -0.000358 0.500640 1 W W23 1 0.249903 0.124805 0.499567 1 W W24 1 0.333280 0.249928 0.499457 1 W W25 1 0.416584 0.375092 0.499438 1 W W26 1 0.500015 0.500093 0.499238 1 W W27 1 0.583333 0.625090 0.499080 1 W W28 1 0.666763 0.750055 0.499326 1 W W29 1 0.750147 0.874864 0.500126 1 W W30 1 0.333122 -0.000149 0.500244 1 W W31 1 0.416604 0.124935 0.499649 1 W W32 1 0.499998 0.249969 0.499571 1 W W33 1 0.583333 0.375059 0.499405 1 W W34 1 0.666652 0.500093 0.499238 1 W W35 1 0.750163 0.625124 0.499445 1 W W36 1 0.833729 0.750099 0.500537 1 W W37 1 0.917330 0.874656 0.502145 1 W W38 1 0.499950 -0.000096 0.499832 1 W W39 1 0.583333 0.124878 0.499724 1 W W40 1 0.666669 0.249969 0.499571 1 W W41 1 0.750083 0.375092 0.499438 1 W W42 1 0.833461 0.500207 0.499583 1 W W43 1 0.916945 0.625310 0.500637 1 W W44 1 0.666717 -0.000096 0.499832 1 W W45 1 0.750062 0.124935 0.499649 1 W W46 1 0.833387 0.249928 0.499458 1 W W47 1 0.916674 0.375075 0.499551 1 W W48 1 0.833545 -0.000149 0.500244 1 W W49 1 0.916764 0.124805 0.499567 1 S S50 1 0.165487 0.914513 0.391595 1 S S51 1 0.083333 0.542574 0.390447 1 S S52 1 0.165102 0.668637 0.391601 1 S S53 1 0.247257 0.791847 0.391584 1 S S54 1 0.332466 0.916206 0.390329 1 S S55 1 0.083333 0.291767 0.388730 1 S S56 1 0.166599 0.417062 0.389147 1 S S57 1 0.249554 0.542280 0.389373 1 S S58 1 0.332761 0.666948 0.389344 1 S S59 1 0.415904 0.791681 0.389178 1 S S60 1 0.499735 0.916538 0.389092 1 S S61 1 0.083333 0.041080 0.389427 1 S S62 1 0.166642 0.166468 0.388745 1 S S63 1 0.249979 0.291718 0.388722 1 S S64 1 0.333203 0.416859 0.388781 1 S S65 1 0.416445 0.541801 0.388658 1 S S66 1 0.499799 0.666773 0.388493 1 S S67 1 0.583333 0.791711 0.388554 1 S S68 1 0.666932 0.916538 0.389092 1 S S69 1 0.249634 0.041034 0.389324 1 S S70 1 0.333259 0.166464 0.388799 1 S S71 1 0.416655 0.291635 0.388832 1 S S72 1 0.499946 0.416686 0.388651 1 S S73 1 0.583333 0.541728 0.388374 1 S S74 1 0.666868 0.666773 0.388493 1 S S75 1 0.750762 0.791681 0.389178 1 S S76 1 0.834200 0.916206 0.390329 1 S S77 1 0.416395 0.041396 0.389189 1 S S78 1 0.499993 0.166527 0.388946 1 S S79 1 0.583333 0.291613 0.388839 1 S S80 1 0.666721 0.416686 0.388651 1 S S81 1 0.750221 0.541801 0.388659 1 S S82 1 0.833906 0.666948 0.389344 1 S S83 1 0.919409 0.791847 0.391584 1 S S84 1 0.001180 0.914513 0.391595 1 S S85 1 0.583333 0.041501 0.389040 1 S S86 1 0.666674 0.166527 0.388946 1 S S87 1 0.750011 0.291635 0.388832 1 S S88 1 0.833464 0.416859 0.388781 1 S S89 1 0.917112 0.542279 0.389374 1 S S90 1 0.001565 0.668637 0.391601 1 S S91 1 0.750271 0.041396 0.389189 1 S S92 1 0.833407 0.166464 0.388799 1 S S93 1 0.916687 0.291718 0.388722 1 S S94 1 0.000068 0.417062 0.389147 1 S S95 1 0.917033 0.041034 0.389324 1 S S96 1 0.000025 0.166468 0.388745 1 S S97 1 0.083333 0.791668 0.613212 1 S S98 1 0.166585 0.917078 0.613397 1 S S99 1 0.083333 0.541377 0.611555 1 S S100 1 0.167172 0.666565 0.613431 1 S S101 1 0.250421 0.791356 0.613358 1 S S102 1 0.333745 0.916771 0.611450 1 S S103 1 0.083333 0.291593 0.610196 1 S S104 1 0.166724 0.416573 0.610552 1 S S105 1 0.250213 0.541703 0.610900 1 S S106 1 0.333548 0.666621 0.610792 1 S S107 1 0.416878 0.791493 0.610682 1 S S108 1 0.500145 0.916556 0.610554 1 S S109 1 0.083333 0.041785 0.610865 1 S S110 1 0.166649 0.166654 0.610181 1 S S111 1 0.249966 0.291647 0.610171 1 S S112 1 0.333338 0.416755 0.610247 1 S S113 1 0.416754 0.541743 0.610111 1 S S114 1 0.500082 0.666694 0.609939 1 S S115 1 0.583333 0.791542 0.610146 1 S S116 1 0.666522 0.916556 0.610554 1 S S117 1 0.249943 0.041781 0.610868 1 S S118 1 0.333236 0.166630 0.610269 1 S S119 1 0.416603 0.291694 0.610180 1 S S120 1 0.499984 0.416798 0.610074 1 S S121 1 0.583333 0.541809 0.609915 1 S S122 1 0.666585 0.666694 0.609939 1 S S123 1 0.749789 0.791493 0.610682 1 S S124 1 0.832922 0.916770 0.611450 1 S S125 1 0.416704 0.041678 0.610616 1 S S126 1 0.499955 0.166628 0.610376 1 S S127 1 0.583333 0.291730 0.610246 1 S S128 1 0.666682 0.416798 0.610075 1 S S129 1 0.749913 0.541743 0.610112 1 S S130 1 0.833119 0.666621 0.610792 1 S S131 1 0.916246 0.791356 0.613358 1 S S132 1 0.000082 0.917078 0.613397 1 S S133 1 0.583333 0.041580 0.610566 1 S S134 1 0.666711 0.166628 0.610376 1 S S135 1 0.750063 0.291694 0.610180 1 S S136 1 0.833328 0.416755 0.610248 1 S S137 1 0.916454 0.541703 0.610900 1 S S138 1 -0.000505 0.666565 0.613431 1 S S139 1 0.749963 0.041678 0.610616 1 S S140 1 0.833431 0.166630 0.610269 1 S S141 1 0.916701 0.291647 0.610171 1 S S142 1 -0.000058 0.416573 0.610552 1 S S143 1 0.916724 0.041781 0.610868 1 S S144 1 0.000018 0.166654 0.610181 1