# generated using pymatgen data_IrW47S96 _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 IrW47S96 _chemical_formula_sum 'Ir1 W47 S96' _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 -0.000005 0.741995 0.500000 1 W W2 1 0.083494 0.879040 0.500001 1 W W3 1 0.000000 0.499041 0.499998 1 W W4 1 0.083235 0.622900 0.500000 1 W W5 1 0.166848 0.750443 0.500000 1 W W6 1 0.249492 0.875133 0.500001 1 W W7 1 -0.000001 0.250606 0.499998 1 W W8 1 0.083525 0.375038 0.499998 1 W W9 1 0.167339 0.499630 0.499999 1 W W10 1 0.249770 0.624801 0.499999 1 W W11 1 0.332770 0.749723 0.499999 1 W W12 1 0.416576 0.874693 0.500001 1 W W13 1 0.000001 0.001871 0.500001 1 W W14 1 0.083532 0.126047 0.499999 1 W W15 1 0.166909 0.250437 0.499997 1 W W16 1 0.250396 0.374948 0.499999 1 W W17 1 0.333505 0.499889 0.499998 1 W W18 1 0.416679 0.624789 0.499998 1 W W19 1 0.500001 0.749557 0.499999 1 W W20 1 0.583426 0.874692 0.500001 1 W W21 1 0.166625 0.000583 0.500000 1 W W22 1 0.250113 0.125388 0.500000 1 W W23 1 0.333509 0.250055 0.500000 1 W W24 1 0.416798 0.374914 0.499999 1 W W25 1 0.499999 0.499793 0.499998 1 W W26 1 0.583321 0.624789 0.499997 1 W W27 1 0.667231 0.749722 0.499998 1 W W28 1 0.750511 0.875132 0.500000 1 W W29 1 0.333229 0.000081 0.500001 1 W W30 1 0.416713 0.124928 0.500002 1 W W31 1 0.499999 0.249915 0.500001 1 W W32 1 0.583200 0.374914 0.499998 1 W W33 1 0.666493 0.499889 0.499997 1 W W34 1 0.750228 0.624800 0.499998 1 W W35 1 0.833153 0.750444 0.499999 1 W W36 1 0.916507 0.879042 0.500000 1 W W37 1 0.500001 -0.000239 0.500003 1 W W38 1 0.583287 0.124927 0.500003 1 W W39 1 0.666490 0.250054 0.500001 1 W W40 1 0.749601 0.374948 0.499998 1 W W41 1 0.832658 0.499630 0.499998 1 W W42 1 0.916764 0.622899 0.499999 1 W W43 1 0.666772 0.000079 0.500003 1 W W44 1 0.749886 0.125386 0.500002 1 W W45 1 0.833089 0.250436 0.499999 1 W W46 1 0.916472 0.375039 0.499998 1 W W47 1 0.833376 0.000582 0.500001 1 W W48 1 0.916467 0.126046 0.500001 1 S S49 1 0.080190 0.792001 0.393550 1 S S50 1 0.167172 0.917477 0.388073 1 S S51 1 0.083688 0.540102 0.388938 1 S S52 1 0.166228 0.666750 0.389438 1 S S53 1 0.249482 0.791897 0.388960 1 S S54 1 0.333277 0.916625 0.389390 1 S S55 1 0.083507 0.291928 0.389112 1 S S56 1 0.167100 0.416404 0.389148 1 S S57 1 0.250341 0.541536 0.389043 1 S S58 1 0.333219 0.666428 0.389265 1 S S59 1 0.416444 0.791305 0.389359 1 S S60 1 0.500001 0.916357 0.389277 1 S S61 1 0.083639 0.043055 0.389096 1 S S62 1 0.166972 0.167295 0.389105 1 S S63 1 0.250325 0.291765 0.389096 1 S S64 1 0.333610 0.416583 0.389119 1 S S65 1 0.416784 0.541486 0.389155 1 S S66 1 0.500001 0.666371 0.389123 1 S S67 1 0.583558 0.791304 0.389358 1 S S68 1 0.666725 0.916624 0.389389 1 S S69 1 0.250053 0.042060 0.389224 1 S S70 1 0.333519 0.166755 0.389167 1 S S71 1 0.416789 0.291599 0.389138 1 S S72 1 0.499998 0.416513 0.389099 1 S S73 1 0.583216 0.541486 0.389155 1 S S74 1 0.666783 0.666427 0.389264 1 S S75 1 0.750520 0.791896 0.388959 1 S S76 1 0.832830 0.917477 0.388072 1 S S77 1 0.416687 0.041550 0.389230 1 S S78 1 0.500000 0.166569 0.389176 1 S S79 1 0.583210 0.291600 0.389138 1 S S80 1 0.666388 0.416585 0.389119 1 S S81 1 0.749658 0.541536 0.389043 1 S S82 1 0.833773 0.666749 0.389438 1 S S83 1 0.919813 0.791998 0.393557 1 S S84 1 0.000001 0.919182 0.388771 1 S S85 1 0.583314 0.041549 0.389229 1 S S86 1 0.666481 0.166754 0.389166 1 S S87 1 0.749673 0.291765 0.389095 1 S S88 1 0.832897 0.416404 0.389147 1 S S89 1 0.916312 0.540100 0.388939 1 S S90 1 0.000001 0.662471 0.388206 1 S S91 1 0.749949 0.042058 0.389223 1 S S92 1 0.833028 0.167293 0.389104 1 S S93 1 0.916490 0.291929 0.389112 1 S S94 1 -0.000001 0.416123 0.388955 1 S S95 1 0.916363 0.043054 0.389095 1 S S96 1 -0.000001 0.167516 0.389156 1 S S97 1 0.080190 0.792000 0.606451 1 S S98 1 0.167172 0.917478 0.611928 1 S S99 1 0.083689 0.540101 0.611064 1 S S100 1 0.166228 0.666751 0.610563 1 S S101 1 0.249481 0.791897 0.611042 1 S S102 1 0.333277 0.916626 0.610610 1 S S103 1 0.083506 0.291928 0.610890 1 S S104 1 0.167099 0.416404 0.610854 1 S S105 1 0.250340 0.541535 0.610958 1 S S106 1 0.333219 0.666428 0.610738 1 S S107 1 0.416444 0.791305 0.610642 1 S S108 1 0.500001 0.916359 0.610723 1 S S109 1 0.083639 0.043055 0.610903 1 S S110 1 0.166971 0.167294 0.610895 1 S S111 1 0.250325 0.291765 0.610906 1 S S112 1 0.333609 0.416583 0.610885 1 S S113 1 0.416784 0.541487 0.610849 1 S S114 1 0.500001 0.666372 0.610880 1 S S115 1 0.583558 0.791304 0.610642 1 S S116 1 0.666725 0.916624 0.610610 1 S S117 1 0.250053 0.042059 0.610774 1 S S118 1 0.333520 0.166754 0.610831 1 S S119 1 0.416789 0.291599 0.610862 1 S S120 1 0.499998 0.416513 0.610905 1 S S121 1 0.583216 0.541487 0.610850 1 S S122 1 0.666783 0.666427 0.610739 1 S S123 1 0.750519 0.791896 0.611042 1 S S124 1 0.832830 0.917477 0.611929 1 S S125 1 0.416689 0.041552 0.610763 1 S S126 1 0.500000 0.166567 0.610818 1 S S127 1 0.583209 0.291600 0.610860 1 S S128 1 0.666388 0.416585 0.610884 1 S S129 1 0.749658 0.541536 0.610961 1 S S130 1 0.833773 0.666750 0.610565 1 S S131 1 0.919813 0.791998 0.606445 1 S S132 1 0.000001 0.919182 0.611230 1 S S133 1 0.583312 0.041551 0.610763 1 S S134 1 0.666481 0.166753 0.610829 1 S S135 1 0.749673 0.291765 0.610905 1 S S136 1 0.832898 0.416404 0.610855 1 S S137 1 0.916312 0.540100 0.611064 1 S S138 1 0.000001 0.662471 0.611796 1 S S139 1 0.749949 0.042057 0.610773 1 S S140 1 0.833028 0.167293 0.610893 1 S S141 1 0.916490 0.291929 0.610889 1 S S142 1 -0.000001 0.416123 0.611047 1 S S143 1 0.916363 0.043054 0.610903 1 S S144 1 -0.000001 0.167515 0.610845 1