# 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 0.791675 0.375895 1 W W2 1 -0.000510 0.749752 0.500403 1 W W3 1 0.083333 0.875504 0.500405 1 W W4 1 0.000019 0.499885 0.500024 1 W W5 1 0.083333 0.624944 0.500355 1 W W6 1 0.167177 0.749752 0.500403 1 W W7 1 0.250053 0.875038 0.500352 1 W W8 1 -0.000029 0.249906 0.499970 1 W W9 1 0.083333 0.374869 0.499955 1 W W10 1 0.166648 0.499885 0.500024 1 W W11 1 0.250040 0.624760 0.500352 1 W W12 1 0.333598 0.750122 0.500329 1 W W13 1 0.416743 0.875121 0.500015 1 W W14 1 -0.000219 0.000141 0.500346 1 W W15 1 0.083333 0.124987 0.500025 1 W W16 1 0.166696 0.249906 0.499970 1 W W17 1 0.249983 0.374882 0.499950 1 W W18 1 0.333269 0.499926 0.499942 1 W W19 1 0.416704 0.625006 0.500027 1 W W20 1 0.500012 0.750149 0.499918 1 W W21 1 0.583333 0.875171 0.499908 1 W W22 1 0.166885 0.000141 0.500346 1 W W23 1 0.250096 0.124955 0.499941 1 W W24 1 0.333366 0.249967 0.499967 1 W W25 1 0.416671 0.374953 0.499971 1 W W26 1 0.499986 0.499992 0.499976 1 W W27 1 0.583333 0.625080 0.499944 1 W W28 1 0.666655 0.750149 0.499918 1 W W29 1 0.749924 0.875121 0.500015 1 W W30 1 0.333425 0.000049 0.500024 1 W W31 1 0.416748 0.125031 0.499951 1 W W32 1 0.500012 0.249997 0.499992 1 W W33 1 0.583333 0.374996 0.499993 1 W W34 1 0.666681 0.499992 0.499976 1 W W35 1 0.749963 0.625006 0.500027 1 W W36 1 0.833068 0.750122 0.500329 1 W W37 1 0.916614 0.875038 0.500352 1 W W38 1 0.500042 0.000098 0.499944 1 W W39 1 0.583333 0.125061 0.499982 1 W W40 1 0.666655 0.249997 0.499992 1 W W41 1 0.749996 0.374953 0.499971 1 W W42 1 0.833398 0.499926 0.499942 1 W W43 1 0.916626 0.624760 0.500352 1 W W44 1 0.666625 0.000098 0.499944 1 W W45 1 0.749919 0.125031 0.499951 1 W W46 1 0.833301 0.249967 0.499967 1 W W47 1 0.916683 0.374882 0.499950 1 W W48 1 0.833242 0.000049 0.500024 1 W W49 1 0.916571 0.124955 0.499941 1 S S50 1 0.166187 0.915798 0.389857 1 S S51 1 0.083333 0.541693 0.389385 1 S S52 1 0.166051 0.667454 0.389858 1 S S53 1 0.248903 0.791744 0.389863 1 S S54 1 0.333287 0.916665 0.389372 1 S S55 1 0.083333 0.291557 0.389266 1 S S56 1 0.166645 0.416587 0.389239 1 S S57 1 0.249895 0.541734 0.389244 1 S S58 1 0.333244 0.666727 0.389522 1 S S59 1 0.416553 0.791760 0.389229 1 S S60 1 0.499992 0.916772 0.389187 1 S S61 1 0.083333 0.041544 0.389503 1 S S62 1 0.166681 0.166582 0.389251 1 S S63 1 0.250002 0.291578 0.389234 1 S S64 1 0.333306 0.416603 0.389246 1 S S65 1 0.416636 0.541678 0.389277 1 S S66 1 0.499978 0.666737 0.389262 1 S S67 1 0.583333 0.791807 0.389193 1 S S68 1 0.666674 0.916772 0.389187 1 S S69 1 0.249975 0.041539 0.389222 1 S S70 1 0.333387 0.166644 0.389224 1 S S71 1 0.416683 0.291639 0.389246 1 S S72 1 0.499995 0.416663 0.389269 1 S S73 1 0.583333 0.541697 0.389295 1 S S74 1 0.666689 0.666737 0.389262 1 S S75 1 0.750113 0.791760 0.389229 1 S S76 1 0.833380 0.916665 0.389372 1 S S77 1 0.416693 0.041697 0.389213 1 S S78 1 0.500031 0.166694 0.389228 1 S S79 1 0.583333 0.291670 0.389269 1 S S80 1 0.666672 0.416663 0.389269 1 S S81 1 0.750031 0.541678 0.389277 1 S S82 1 0.833422 0.666727 0.389522 1 S S83 1 0.917764 0.791744 0.389863 1 S S84 1 0.000480 0.915798 0.389857 1 S S85 1 0.583333 0.041748 0.389212 1 S S86 1 0.666635 0.166694 0.389228 1 S S87 1 0.749984 0.291639 0.389246 1 S S88 1 0.833361 0.416603 0.389246 1 S S89 1 0.916772 0.541734 0.389244 1 S S90 1 0.000616 0.667454 0.389858 1 S S91 1 0.749973 0.041697 0.389213 1 S S92 1 0.833280 0.166644 0.389224 1 S S93 1 0.916664 0.291578 0.389234 1 S S94 1 0.000022 0.416587 0.389239 1 S S95 1 0.916692 0.041539 0.389222 1 S S96 1 -0.000014 0.166582 0.389251 1 S S97 1 0.083333 0.791664 0.609894 1 S S98 1 0.166623 0.917051 0.611885 1 S S99 1 0.083333 0.541493 0.610936 1 S S100 1 0.167077 0.666506 0.611877 1 S S101 1 0.250380 0.791451 0.611877 1 S S102 1 0.333477 0.916766 0.610948 1 S S103 1 0.083333 0.291558 0.610695 1 S S104 1 0.166657 0.416556 0.610682 1 S S105 1 0.249993 0.541464 0.610832 1 S S106 1 0.333405 0.666653 0.610817 1 S S107 1 0.416856 0.791815 0.610822 1 S S108 1 0.500041 0.916774 0.610704 1 S S109 1 0.083333 0.041710 0.610843 1 S S110 1 0.166723 0.166595 0.610687 1 S S111 1 0.250009 0.291591 0.610712 1 S S112 1 0.333305 0.416602 0.610663 1 S S113 1 0.416626 0.541640 0.610667 1 S S114 1 0.500017 0.666764 0.610657 1 S S115 1 0.583333 0.791802 0.610633 1 S S116 1 0.666625 0.916774 0.610704 1 S S117 1 0.250192 0.041749 0.610840 1 S S118 1 0.333384 0.166643 0.610681 1 S S119 1 0.416671 0.291642 0.610719 1 S S120 1 0.499988 0.416662 0.610702 1 S S121 1 0.583333 0.541713 0.610663 1 S S122 1 0.666650 0.666764 0.610657 1 S S123 1 0.749810 0.791815 0.610822 1 S S124 1 0.833190 0.916766 0.610948 1 S S125 1 0.416727 0.041714 0.610701 1 S S126 1 0.500017 0.166684 0.610743 1 S S127 1 0.583333 0.291669 0.610722 1 S S128 1 0.666678 0.416662 0.610702 1 S S129 1 0.750040 0.541640 0.610667 1 S S130 1 0.833262 0.666653 0.610817 1 S S131 1 0.916287 0.791451 0.611877 1 S S132 1 0.000043 0.917051 0.611885 1 S S133 1 0.583333 0.041730 0.610722 1 S S134 1 0.666650 0.166684 0.610743 1 S S135 1 0.749995 0.291642 0.610719 1 S S136 1 0.833362 0.416602 0.610663 1 S S137 1 0.916674 0.541464 0.610832 1 S S138 1 -0.000411 0.666506 0.611877 1 S S139 1 0.749939 0.041714 0.610701 1 S S140 1 0.833282 0.166643 0.610681 1 S S141 1 0.916658 0.291591 0.610712 1 S S142 1 0.000010 0.416556 0.610682 1 S S143 1 0.916475 0.041749 0.610840 1 S S144 1 -0.000057 0.166595 0.610687 1