# 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 0.791563 0.379770 1 W W2 1 -0.001597 0.749267 0.501071 1 W W3 1 0.083333 0.876504 0.501001 1 W W4 1 -0.000317 0.499827 0.499936 1 W W5 1 0.083333 0.624250 0.500438 1 W W6 1 0.168263 0.749267 0.501071 1 W W7 1 0.250775 0.875365 0.500489 1 W W8 1 -0.000002 0.250220 0.499987 1 W W9 1 0.083333 0.374961 0.499946 1 W W10 1 0.166984 0.499827 0.499935 1 W W11 1 0.250191 0.624718 0.500116 1 W W12 1 0.333693 0.749953 0.500123 1 W W13 1 0.417000 0.874863 0.499957 1 W W14 1 -0.000195 0.000310 0.500105 1 W W15 1 0.083333 0.125362 0.500010 1 W W16 1 0.166669 0.250220 0.499987 1 W W17 1 0.250164 0.375011 0.499944 1 W W18 1 0.333580 0.499691 0.499978 1 W W19 1 0.416932 0.624787 0.500026 1 W W20 1 0.500276 0.749858 0.499963 1 W W21 1 0.583333 0.874892 0.499885 1 W W22 1 0.166861 0.000310 0.500105 1 W W23 1 0.250211 0.125374 0.499974 1 W W24 1 0.333413 0.250095 0.499970 1 W W25 1 0.416762 0.374956 0.499969 1 W W26 1 0.500136 0.499875 0.499993 1 W W27 1 0.583334 0.624736 0.499999 1 W W28 1 0.666390 0.749858 0.499963 1 W W29 1 0.749667 0.874863 0.499957 1 W W30 1 0.333428 0.000343 0.499949 1 W W31 1 0.416701 0.125144 0.499937 1 W W32 1 0.500114 0.250039 0.499982 1 W W33 1 0.583333 0.374887 0.500002 1 W W34 1 0.666531 0.499875 0.499993 1 W W35 1 0.749735 0.624786 0.500026 1 W W36 1 0.832973 0.749953 0.500123 1 W W37 1 0.915892 0.875365 0.500489 1 W W38 1 0.500155 0.000051 0.499945 1 W W39 1 0.583333 0.125032 0.499979 1 W W40 1 0.666553 0.250039 0.499982 1 W W41 1 0.749905 0.374956 0.499969 1 W W42 1 0.833086 0.499691 0.499978 1 W W43 1 0.916476 0.624718 0.500116 1 W W44 1 0.666512 0.000051 0.499945 1 W W45 1 0.749965 0.125144 0.499937 1 W W46 1 0.833254 0.250095 0.499970 1 W W47 1 0.916503 0.375011 0.499944 1 W W48 1 0.833238 0.000343 0.499949 1 W W49 1 0.916456 0.125374 0.499974 1 S S50 1 0.167174 0.916558 0.389738 1 S S51 1 0.083333 0.541127 0.389460 1 S S52 1 0.166345 0.666390 0.389712 1 S S53 1 0.250167 0.792072 0.389726 1 S S54 1 0.333898 0.916941 0.389479 1 S S55 1 0.083333 0.291765 0.389113 1 S S56 1 0.166765 0.416523 0.389156 1 S S57 1 0.250325 0.541438 0.389250 1 S S58 1 0.333759 0.666423 0.389364 1 S S59 1 0.416992 0.791525 0.389244 1 S S60 1 0.500149 0.916691 0.389128 1 S S61 1 0.083333 0.042133 0.389375 1 S S62 1 0.166718 0.166948 0.389217 1 S S63 1 0.250082 0.291733 0.389156 1 S S64 1 0.333525 0.416501 0.389053 1 S S65 1 0.416866 0.541475 0.389192 1 S S66 1 0.500159 0.666467 0.389172 1 S S67 1 0.583333 0.791565 0.388997 1 S S68 1 0.666517 0.916691 0.389128 1 S S69 1 0.250113 0.042040 0.389268 1 S S70 1 0.333474 0.166899 0.389064 1 S S71 1 0.416789 0.291663 0.389176 1 S S72 1 0.500078 0.416571 0.389164 1 S S73 1 0.583333 0.541484 0.389091 1 S S74 1 0.666508 0.666468 0.389171 1 S S75 1 0.749674 0.791525 0.389244 1 S S76 1 0.832769 0.916941 0.389479 1 S S77 1 0.416857 0.041836 0.389173 1 S S78 1 0.500053 0.166740 0.389170 1 S S79 1 0.583333 0.291662 0.389100 1 S S80 1 0.666589 0.416571 0.389164 1 S S81 1 0.749801 0.541475 0.389192 1 S S82 1 0.832907 0.666423 0.389364 1 S S83 1 0.916500 0.792072 0.389726 1 S S84 1 -0.000507 0.916558 0.389738 1 S S85 1 0.583333 0.041760 0.389102 1 S S86 1 0.666613 0.166740 0.389170 1 S S87 1 0.749878 0.291663 0.389176 1 S S88 1 0.833142 0.416501 0.389053 1 S S89 1 0.916341 0.541438 0.389250 1 S S90 1 0.000322 0.666390 0.389712 1 S S91 1 0.749810 0.041836 0.389173 1 S S92 1 0.833193 0.166899 0.389064 1 S S93 1 0.916585 0.291733 0.389156 1 S S94 1 -0.000098 0.416523 0.389156 1 S S95 1 0.916554 0.042040 0.389268 1 S S96 1 -0.000051 0.166948 0.389217 1 S S97 1 0.083333 0.791676 0.610334 1 S S98 1 0.167256 0.917220 0.611448 1 S S99 1 0.083333 0.540863 0.610753 1 S S100 1 0.166900 0.665942 0.611474 1 S S101 1 0.250863 0.791842 0.611571 1 S S102 1 0.334154 0.917088 0.610807 1 S S103 1 0.083333 0.291779 0.610849 1 S S104 1 0.166765 0.416504 0.610734 1 S S105 1 0.250394 0.541310 0.610684 1 S S106 1 0.333648 0.666467 0.610636 1 S S107 1 0.417160 0.791522 0.610690 1 S S108 1 0.500206 0.916698 0.610727 1 S S109 1 0.083333 0.042028 0.610592 1 S S110 1 0.166763 0.166946 0.610759 1 S S111 1 0.250089 0.291755 0.610776 1 S S112 1 0.333515 0.416493 0.610857 1 S S113 1 0.416843 0.541439 0.610804 1 S S114 1 0.500175 0.666515 0.610799 1 S S115 1 0.583333 0.791591 0.610827 1 S S116 1 0.666461 0.916698 0.610727 1 S S117 1 0.250197 0.042158 0.610655 1 S S118 1 0.333489 0.166893 0.610839 1 S S119 1 0.416776 0.291664 0.610789 1 S S120 1 0.500072 0.416556 0.610814 1 S S121 1 0.583333 0.541491 0.610915 1 S S122 1 0.666492 0.666515 0.610799 1 S S123 1 0.749507 0.791522 0.610690 1 S S124 1 0.832512 0.917088 0.610807 1 S S125 1 0.416896 0.041847 0.610723 1 S S126 1 0.500040 0.166722 0.610776 1 S S127 1 0.583333 0.291653 0.610890 1 S S128 1 0.666595 0.416556 0.610814 1 S S129 1 0.749824 0.541439 0.610804 1 S S130 1 0.833018 0.666467 0.610636 1 S S131 1 0.915803 0.791842 0.611571 1 S S132 1 -0.000589 0.917220 0.611448 1 S S133 1 0.583333 0.041738 0.610825 1 S S134 1 0.666626 0.166722 0.610776 1 S S135 1 0.749891 0.291664 0.610789 1 S S136 1 0.833152 0.416493 0.610857 1 S S137 1 0.916273 0.541310 0.610684 1 S S138 1 -0.000233 0.665942 0.611474 1 S S139 1 0.749771 0.041847 0.610723 1 S S140 1 0.833178 0.166893 0.610839 1 S S141 1 0.916577 0.291755 0.610776 1 S S142 1 -0.000098 0.416504 0.610734 1 S S143 1 0.916470 0.042158 0.610655 1 S S144 1 -0.000096 0.166946 0.610759 1