# 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 0.791641 0.380210 1 W W2 1 -0.001653 0.749209 0.500974 1 W W3 1 0.083333 0.876620 0.500933 1 W W4 1 -0.000332 0.499858 0.499939 1 W W5 1 0.083333 0.624212 0.500432 1 W W6 1 0.168320 0.749209 0.500974 1 W W7 1 0.250843 0.875399 0.500454 1 W W8 1 0.000022 0.250193 0.499985 1 W W9 1 0.083333 0.374959 0.499950 1 W W10 1 0.166999 0.499858 0.499939 1 W W11 1 0.250169 0.624759 0.500123 1 W W12 1 0.333676 0.749976 0.500125 1 W W13 1 0.416997 0.874823 0.499944 1 W W14 1 -0.000181 0.000271 0.500117 1 W W15 1 0.083333 0.125306 0.500026 1 W W16 1 0.166645 0.250193 0.499985 1 W W17 1 0.250131 0.375030 0.499944 1 W W18 1 0.333565 0.499724 0.499989 1 W W19 1 0.416918 0.624844 0.500044 1 W W20 1 0.500293 0.749891 0.499971 1 W W21 1 0.583333 0.874869 0.499881 1 W W22 1 0.166848 0.000271 0.500117 1 W W23 1 0.250198 0.125340 0.499983 1 W W24 1 0.333371 0.250070 0.499973 1 W W25 1 0.416727 0.374993 0.499970 1 W W26 1 0.500123 0.499959 0.499988 1 W W27 1 0.583333 0.624792 0.499995 1 W W28 1 0.666373 0.749891 0.499971 1 W W29 1 0.749670 0.874823 0.499944 1 W W30 1 0.333384 0.000317 0.499944 1 W W31 1 0.416660 0.125088 0.499942 1 W W32 1 0.500097 0.250021 0.499989 1 W W33 1 0.583333 0.374930 0.500006 1 W W34 1 0.666543 0.499959 0.499988 1 W W35 1 0.749748 0.624844 0.500044 1 W W36 1 0.832990 0.749976 0.500125 1 W W37 1 0.915824 0.875398 0.500454 1 W W38 1 0.500151 -0.000007 0.499946 1 W W39 1 0.583333 0.124962 0.499980 1 W W40 1 0.666570 0.250021 0.499989 1 W W41 1 0.749940 0.374993 0.499970 1 W W42 1 0.833102 0.499724 0.499989 1 W W43 1 0.916497 0.624759 0.500123 1 W W44 1 0.666515 -0.000007 0.499946 1 W W45 1 0.750006 0.125088 0.499942 1 W W46 1 0.833296 0.250070 0.499973 1 W W47 1 0.916536 0.375030 0.499944 1 W W48 1 0.833283 0.000317 0.499944 1 W W49 1 0.916468 0.125340 0.499983 1 S S50 1 0.167246 0.916612 0.389675 1 S S51 1 0.083333 0.541125 0.389455 1 S S52 1 0.166353 0.666307 0.389662 1 S S53 1 0.250255 0.792096 0.389678 1 S S54 1 0.333930 0.916929 0.389440 1 S S55 1 0.083333 0.291753 0.389151 1 S S56 1 0.166740 0.416546 0.389182 1 S S57 1 0.250330 0.541480 0.389257 1 S S58 1 0.333758 0.666448 0.389359 1 S S59 1 0.417004 0.791505 0.389229 1 S S60 1 0.500154 0.916642 0.389129 1 S S61 1 0.083333 0.042098 0.389361 1 S S62 1 0.166699 0.166897 0.389252 1 S S63 1 0.250041 0.291729 0.389215 1 S S64 1 0.333475 0.416535 0.389094 1 S S65 1 0.416831 0.541548 0.389220 1 S S66 1 0.500149 0.666522 0.389187 1 S S67 1 0.583333 0.791579 0.388978 1 S S68 1 0.666513 0.916642 0.389129 1 S S69 1 0.250073 0.042007 0.389266 1 S S70 1 0.333443 0.166853 0.389105 1 S S71 1 0.416746 0.291666 0.389264 1 S S72 1 0.500052 0.416641 0.389243 1 S S73 1 0.583333 0.541568 0.389112 1 S S74 1 0.666517 0.666522 0.389187 1 S S75 1 0.749662 0.791505 0.389229 1 S S76 1 0.832737 0.916929 0.389440 1 S S77 1 0.416839 0.041772 0.389197 1 S S78 1 0.500030 0.166677 0.389254 1 S S79 1 0.583333 0.291669 0.389195 1 S S80 1 0.666615 0.416641 0.389243 1 S S81 1 0.749835 0.541548 0.389220 1 S S82 1 0.832909 0.666448 0.389359 1 S S83 1 0.916412 0.792096 0.389678 1 S S84 1 -0.000579 0.916612 0.389675 1 S S85 1 0.583333 0.041676 0.389142 1 S S86 1 0.666637 0.166677 0.389254 1 S S87 1 0.749921 0.291666 0.389264 1 S S88 1 0.833191 0.416535 0.389093 1 S S89 1 0.916337 0.541481 0.389257 1 S S90 1 0.000314 0.666307 0.389662 1 S S91 1 0.749828 0.041771 0.389197 1 S S92 1 0.833224 0.166853 0.389105 1 S S93 1 0.916626 0.291729 0.389215 1 S S94 1 -0.000074 0.416546 0.389182 1 S S95 1 0.916594 0.042007 0.389266 1 S S96 1 -0.000032 0.166897 0.389252 1 S S97 1 0.083333 0.791678 0.610325 1 S S98 1 0.167285 0.917174 0.611444 1 S S99 1 0.083333 0.540841 0.610758 1 S S100 1 0.166868 0.665964 0.611468 1 S S101 1 0.250826 0.791865 0.611511 1 S S102 1 0.334197 0.917078 0.610800 1 S S103 1 0.083333 0.291767 0.610834 1 S S104 1 0.166742 0.416537 0.610713 1 S S105 1 0.250382 0.541357 0.610666 1 S S106 1 0.333630 0.666505 0.610647 1 S S107 1 0.417154 0.791521 0.610690 1 S S108 1 0.500190 0.916646 0.610734 1 S S109 1 0.083333 0.041978 0.610614 1 S S110 1 0.166751 0.166897 0.610742 1 S S111 1 0.250049 0.291750 0.610737 1 S S112 1 0.333468 0.416528 0.610830 1 S S113 1 0.416805 0.541502 0.610789 1 S S114 1 0.500170 0.666570 0.610807 1 S S115 1 0.583333 0.791607 0.610872 1 S S116 1 0.666477 0.916646 0.610734 1 S S117 1 0.250173 0.042117 0.610648 1 S S118 1 0.333456 0.166850 0.610819 1 S S119 1 0.416737 0.291667 0.610705 1 S S120 1 0.500049 0.416626 0.610737 1 S S121 1 0.583333 0.541567 0.610895 1 S S122 1 0.666497 0.666570 0.610807 1 S S123 1 0.749513 0.791521 0.610690 1 S S124 1 0.832470 0.917078 0.610800 1 S S125 1 0.416860 0.041774 0.610701 1 S S126 1 0.500019 0.166662 0.610707 1 S S127 1 0.583333 0.291661 0.610790 1 S S128 1 0.666617 0.416626 0.610737 1 S S129 1 0.749861 0.541502 0.610789 1 S S130 1 0.833037 0.666505 0.610647 1 S S131 1 0.915840 0.791865 0.611511 1 S S132 1 -0.000618 0.917174 0.611444 1 S S133 1 0.583333 0.041655 0.610815 1 S S134 1 0.666648 0.166662 0.610707 1 S S135 1 0.749929 0.291667 0.610705 1 S S136 1 0.833199 0.416528 0.610830 1 S S137 1 0.916285 0.541357 0.610666 1 S S138 1 -0.000201 0.665964 0.611468 1 S S139 1 0.749807 0.041774 0.610701 1 S S140 1 0.833211 0.166850 0.610819 1 S S141 1 0.916617 0.291750 0.610737 1 S S142 1 -0.000076 0.416537 0.610713 1 S S143 1 0.916494 0.042117 0.610648 1 S S144 1 -0.000084 0.166897 0.610742 1