# generated using pymatgen data_IrW48S95 _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 IrW48S95 _chemical_formula_sum 'Ir1 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 Ir Ir1 1 0.083333 0.791699 0.379161 1 W W2 1 -0.000960 0.749513 0.501017 1 W W3 1 0.083333 0.876113 0.501103 1 W W4 1 -0.000261 0.499904 0.499938 1 W W5 1 0.083333 0.624291 0.500589 1 W W6 1 0.167627 0.749513 0.501017 1 W W7 1 0.250710 0.875356 0.500573 1 W W8 1 0.000030 0.250067 0.500003 1 W W9 1 0.083333 0.375016 0.500007 1 W W10 1 0.166927 0.499904 0.499938 1 W W11 1 0.250112 0.624749 0.500068 1 W W12 1 0.333657 0.750058 0.500066 1 W W13 1 0.416986 0.874833 0.499914 1 W W14 1 -0.000211 0.000217 0.500092 1 W W15 1 0.083333 0.124904 0.500012 1 W W16 1 0.166637 0.250067 0.500003 1 W W17 1 0.250042 0.374976 0.499960 1 W W18 1 0.333505 0.500017 0.499931 1 W W19 1 0.416552 0.625094 0.500034 1 W W20 1 0.500203 0.749908 0.499939 1 W W21 1 0.583333 0.874830 0.499918 1 W W22 1 0.166878 0.000217 0.500092 1 W W23 1 0.249942 0.125141 0.499927 1 W W24 1 0.333293 0.250007 0.499976 1 W W25 1 0.416595 0.375092 0.499975 1 W W26 1 0.500115 0.500076 0.499999 1 W W27 1 0.583333 0.625082 0.500029 1 W W28 1 0.666464 0.749908 0.499939 1 W W29 1 0.749680 0.874833 0.499914 1 W W30 1 0.333299 0.000198 0.499938 1 W W31 1 0.416683 0.125038 0.499961 1 W W32 1 0.499943 0.249984 0.499993 1 W W33 1 0.583333 0.375177 0.499988 1 W W34 1 0.666552 0.500076 0.499999 1 W W35 1 0.750114 0.625094 0.500034 1 W W36 1 0.833009 0.750058 0.500066 1 W W37 1 0.915956 0.875356 0.500573 1 W W38 1 0.499949 -0.000063 0.499988 1 W W39 1 0.583333 0.124844 0.500006 1 W W40 1 0.666724 0.249984 0.499993 1 W W41 1 0.750072 0.375092 0.499975 1 W W42 1 0.833161 0.500017 0.499931 1 W W43 1 0.916554 0.624749 0.500068 1 W W44 1 0.666718 -0.000063 0.499988 1 W W45 1 0.749983 0.125038 0.499961 1 W W46 1 0.833373 0.250007 0.499976 1 W W47 1 0.916625 0.374976 0.499960 1 W W48 1 0.833367 0.000198 0.499938 1 W W49 1 0.916724 0.125141 0.499927 1 S S50 1 0.167180 0.916464 0.389638 1 S S51 1 0.083333 0.541231 0.389464 1 S S52 1 0.166180 0.666344 0.389659 1 S S53 1 0.250104 0.792157 0.389659 1 S S54 1 0.333801 0.916821 0.389466 1 S S55 1 0.083333 0.291674 0.389251 1 S S56 1 0.166699 0.416601 0.389171 1 S S57 1 0.250145 0.541579 0.389080 1 S S58 1 0.333475 0.666605 0.389026 1 S S59 1 0.416914 0.791544 0.389063 1 S S60 1 0.500135 0.916584 0.389078 1 S S61 1 0.083333 0.041781 0.389055 1 S S62 1 0.166599 0.166686 0.389214 1 S S63 1 0.249935 0.291668 0.389262 1 S S64 1 0.333325 0.416686 0.389203 1 S S65 1 0.416717 0.541765 0.389216 1 S S66 1 0.500013 0.666621 0.389131 1 S S67 1 0.583333 0.791606 0.388951 1 S S68 1 0.666531 0.916584 0.389078 1 S S69 1 0.250010 0.041797 0.389077 1 S S70 1 0.333312 0.166673 0.389225 1 S S71 1 0.416628 0.291692 0.389374 1 S S72 1 0.499968 0.416785 0.389325 1 S S73 1 0.583333 0.541806 0.389189 1 S S74 1 0.666654 0.666621 0.389131 1 S S75 1 0.749753 0.791544 0.389063 1 S S76 1 0.832865 0.916821 0.389466 1 S S77 1 0.416712 0.041656 0.389165 1 S S78 1 0.499998 0.166584 0.389339 1 S S79 1 0.583333 0.291698 0.389485 1 S S80 1 0.666699 0.416785 0.389325 1 S S81 1 0.749950 0.541765 0.389216 1 S S82 1 0.833191 0.666605 0.389026 1 S S83 1 0.916563 0.792157 0.389659 1 S S84 1 -0.000514 0.916464 0.389638 1 S S85 1 0.583333 0.041523 0.389272 1 S S86 1 0.666669 0.166584 0.389339 1 S S87 1 0.750039 0.291692 0.389374 1 S S88 1 0.833342 0.416686 0.389203 1 S S89 1 0.916522 0.541579 0.389080 1 S S90 1 0.000487 0.666344 0.389659 1 S S91 1 0.749955 0.041656 0.389165 1 S S92 1 0.833354 0.166673 0.389225 1 S S93 1 0.916732 0.291668 0.389262 1 S S94 1 -0.000033 0.416601 0.389171 1 S S95 1 0.916656 0.041797 0.389077 1 S S96 1 0.000067 0.166686 0.389214 1 S S97 1 0.083333 0.791689 0.611433 1 S S98 1 0.167164 0.917073 0.611455 1 S S99 1 0.083333 0.540855 0.610821 1 S S100 1 0.166846 0.666114 0.611393 1 S S101 1 0.250653 0.791817 0.611380 1 S S102 1 0.334163 0.917019 0.610800 1 S S103 1 0.083333 0.291672 0.610769 1 S S104 1 0.166731 0.416584 0.610755 1 S S105 1 0.250238 0.541473 0.610843 1 S S106 1 0.333348 0.666684 0.610833 1 S S107 1 0.417035 0.791546 0.610820 1 S S108 1 0.500169 0.916566 0.610801 1 S S109 1 0.083333 0.041673 0.610839 1 S S110 1 0.166649 0.166660 0.610762 1 S S111 1 0.249948 0.291681 0.610718 1 S S112 1 0.333318 0.416693 0.610729 1 S S113 1 0.416679 0.541726 0.610775 1 S S114 1 0.500019 0.666683 0.610853 1 S S115 1 0.583333 0.791619 0.610922 1 S S116 1 0.666497 0.916566 0.610801 1 S S117 1 0.250090 0.041918 0.610852 1 S S118 1 0.333305 0.166666 0.610711 1 S S119 1 0.416614 0.291697 0.610612 1 S S120 1 0.499958 0.416771 0.610672 1 S S121 1 0.583333 0.541788 0.610839 1 S S122 1 0.666647 0.666683 0.610853 1 S S123 1 0.749632 0.791546 0.610820 1 S S124 1 0.832504 0.917019 0.610800 1 S S125 1 0.416724 0.041688 0.610756 1 S S126 1 0.499974 0.166587 0.610646 1 S S127 1 0.583333 0.291700 0.610510 1 S S128 1 0.666708 0.416771 0.610672 1 S S129 1 0.749988 0.541726 0.610775 1 S S130 1 0.833318 0.666684 0.610833 1 S S131 1 0.916014 0.791817 0.611380 1 S S132 1 -0.000498 0.917073 0.611455 1 S S133 1 0.583333 0.041515 0.610729 1 S S134 1 0.666693 0.166587 0.610646 1 S S135 1 0.750053 0.291697 0.610612 1 S S136 1 0.833349 0.416693 0.610729 1 S S137 1 0.916429 0.541473 0.610843 1 S S138 1 -0.000180 0.666114 0.611393 1 S S139 1 0.749943 0.041688 0.610756 1 S S140 1 0.833362 0.166666 0.610711 1 S S141 1 0.916719 0.291681 0.610718 1 S S142 1 -0.000064 0.416584 0.610755 1 S S143 1 0.916576 0.041918 0.610852 1 S S144 1 0.000017 0.166660 0.610762 1