# 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 0.791681 0.365859 1 W W2 1 0.000592 0.750315 0.503801 1 W W3 1 0.083333 0.874398 0.503794 1 W W4 1 0.000054 0.500338 0.500122 1 W W5 1 0.083333 0.625963 0.501784 1 W W6 1 0.166075 0.750315 0.503801 1 W W7 1 0.249107 0.874522 0.501725 1 W W8 1 0.000052 0.249953 0.499600 1 W W9 1 0.083333 0.375142 0.499841 1 W W10 1 0.166613 0.500338 0.500122 1 W W11 1 0.249653 0.625432 0.500335 1 W W12 1 0.332828 0.750093 0.500261 1 W W13 1 0.416427 0.874841 0.499995 1 W W14 1 0.000217 -0.000477 0.500312 1 W W15 1 0.083333 0.124794 0.499597 1 W W16 1 0.166614 0.249953 0.499600 1 W W17 1 0.249885 0.375115 0.499740 1 W W18 1 0.333143 0.500253 0.499637 1 W W19 1 0.416515 0.625169 0.499546 1 W W20 1 0.499842 0.750045 0.499421 1 W W21 1 0.583333 0.874920 0.499625 1 W W22 1 0.166450 -0.000477 0.500312 1 W W23 1 0.249851 0.124749 0.499620 1 W W24 1 0.333205 0.249948 0.499696 1 W W25 1 0.416565 0.375085 0.499754 1 W W26 1 0.499928 0.500152 0.499611 1 W W27 1 0.583333 0.625141 0.499386 1 W W28 1 0.666825 0.750045 0.499421 1 W W29 1 0.750239 0.874841 0.499995 1 W W30 1 0.333052 -0.000237 0.500085 1 W W31 1 0.416548 0.124832 0.499796 1 W W32 1 0.499932 0.249946 0.499860 1 W W33 1 0.583333 0.375073 0.499842 1 W W34 1 0.666739 0.500152 0.499611 1 W W35 1 0.750152 0.625169 0.499546 1 W W36 1 0.833838 0.750093 0.500261 1 W W37 1 0.917560 0.874522 0.501725 1 W W38 1 0.499902 -0.000174 0.499852 1 W W39 1 0.583333 0.124862 0.499841 1 W W40 1 0.666734 0.249946 0.499860 1 W W41 1 0.750102 0.375085 0.499754 1 W W42 1 0.833524 0.500253 0.499637 1 W W43 1 0.917014 0.625432 0.500335 1 W W44 1 0.666765 -0.000174 0.499852 1 W W45 1 0.750119 0.124832 0.499796 1 W W46 1 0.833461 0.249948 0.499696 1 W W47 1 0.916782 0.375115 0.499740 1 W W48 1 0.833615 -0.000237 0.500085 1 W W49 1 0.916816 0.124749 0.499620 1 S S50 1 0.165351 0.914422 0.391159 1 S S51 1 0.083333 0.542700 0.390119 1 S S52 1 0.165086 0.668796 0.391184 1 S S53 1 0.247118 0.791790 0.391156 1 S S54 1 0.332372 0.916137 0.390038 1 S S55 1 0.083333 0.291785 0.388965 1 S S56 1 0.166548 0.417019 0.389191 1 S S57 1 0.249593 0.542247 0.389240 1 S S58 1 0.332824 0.666949 0.389217 1 S S59 1 0.415991 0.791679 0.389086 1 S S60 1 0.499751 0.916526 0.389088 1 S S61 1 0.083333 0.041140 0.389244 1 S S62 1 0.166624 0.166515 0.388843 1 S S63 1 0.249926 0.291732 0.388959 1 S S64 1 0.333192 0.416812 0.389024 1 S S65 1 0.416505 0.541816 0.388844 1 S S66 1 0.499854 0.666765 0.388650 1 S S67 1 0.583333 0.791714 0.388728 1 S S68 1 0.666916 0.916526 0.389088 1 S S69 1 0.249639 0.041078 0.389222 1 S S70 1 0.333237 0.166499 0.389016 1 S S71 1 0.416603 0.291658 0.389096 1 S S72 1 0.499964 0.416719 0.389064 1 S S73 1 0.583333 0.541742 0.388828 1 S S74 1 0.666812 0.666765 0.388650 1 S S75 1 0.750676 0.791679 0.389086 1 S S76 1 0.834295 0.916137 0.390038 1 S S77 1 0.416411 0.041375 0.389215 1 S S78 1 0.499944 0.166535 0.389154 1 S S79 1 0.583333 0.291643 0.389216 1 S S80 1 0.666702 0.416719 0.389064 1 S S81 1 0.750162 0.541816 0.388844 1 S S82 1 0.833843 0.666949 0.389217 1 S S83 1 0.919548 0.791790 0.391156 1 S S84 1 0.001316 0.914422 0.391159 1 S S85 1 0.583333 0.041476 0.389160 1 S S86 1 0.666722 0.166535 0.389154 1 S S87 1 0.750064 0.291658 0.389096 1 S S88 1 0.833475 0.416812 0.389024 1 S S89 1 0.917073 0.542247 0.389240 1 S S90 1 0.001581 0.668796 0.391184 1 S S91 1 0.750256 0.041375 0.389215 1 S S92 1 0.833430 0.166499 0.389016 1 S S93 1 0.916740 0.291732 0.388959 1 S S94 1 0.000118 0.417019 0.389191 1 S S95 1 0.917028 0.041078 0.389222 1 S S96 1 0.000043 0.166515 0.388843 1 S S97 1 0.083333 0.791673 0.613575 1 S S98 1 0.166322 0.916909 0.613170 1 S S99 1 0.083333 0.541739 0.611226 1 S S100 1 0.167114 0.666852 0.613213 1 S S101 1 0.250133 0.791242 0.613144 1 S S102 1 0.333368 0.916573 0.611123 1 S S103 1 0.083333 0.291635 0.610382 1 S S104 1 0.166652 0.416780 0.610613 1 S S105 1 0.250028 0.541899 0.610687 1 S S106 1 0.333371 0.666730 0.610651 1 S S107 1 0.416651 0.791524 0.610528 1 S S108 1 0.500000 0.916479 0.610522 1 S S109 1 0.083333 0.041626 0.610688 1 S S110 1 0.166589 0.166558 0.610286 1 S S111 1 0.249877 0.291665 0.610381 1 S S112 1 0.333216 0.416851 0.610391 1 S S113 1 0.416574 0.541863 0.610289 1 S S114 1 0.499981 0.666760 0.610148 1 S S115 1 0.583333 0.791542 0.610162 1 S S116 1 0.666666 0.916479 0.610522 1 S S117 1 0.249795 0.041564 0.610659 1 S S118 1 0.333134 0.166542 0.610373 1 S S119 1 0.416513 0.291672 0.610455 1 S S120 1 0.499921 0.416822 0.610443 1 S S121 1 0.583333 0.541868 0.610239 1 S S122 1 0.666685 0.666760 0.610148 1 S S123 1 0.750015 0.791524 0.610528 1 S S124 1 0.833299 0.916573 0.611123 1 S S125 1 0.416563 0.041519 0.610605 1 S S126 1 0.499924 0.166539 0.610518 1 S S127 1 0.583333 0.291663 0.610535 1 S S128 1 0.666745 0.416822 0.610443 1 S S129 1 0.750092 0.541863 0.610289 1 S S130 1 0.833295 0.666730 0.610651 1 S S131 1 0.916534 0.791242 0.613144 1 S S132 1 0.000344 0.916909 0.613170 1 S S133 1 0.583333 0.041489 0.610539 1 S S134 1 0.666742 0.166539 0.610518 1 S S135 1 0.750153 0.291672 0.610455 1 S S136 1 0.833451 0.416851 0.610391 1 S S137 1 0.916638 0.541899 0.610687 1 S S138 1 -0.000448 0.666852 0.613213 1 S S139 1 0.750104 0.041519 0.610605 1 S S140 1 0.833533 0.166542 0.610373 1 S S141 1 0.916789 0.291665 0.610381 1 S S142 1 0.000015 0.416780 0.610613 1 S S143 1 0.916872 0.041564 0.610659 1 S S144 1 0.000078 0.166558 0.610286 1