# generated using pymatgen data_CrW47S96 _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 CrW47S96 _chemical_formula_sum 'Cr1 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 Cr Cr1 1 0.000003 0.745180 0.500000 1 W W2 1 0.082825 0.876831 0.500000 1 W W3 1 -0.000000 0.499287 0.500001 1 W W4 1 0.083863 0.624902 0.500001 1 W W5 1 0.167365 0.749802 0.500000 1 W W6 1 0.249934 0.875256 0.500000 1 W W7 1 -0.000000 0.249528 0.500000 1 W W8 1 0.082822 0.375257 0.500000 1 W W9 1 0.166185 0.500049 0.500000 1 W W10 1 0.249066 0.625734 0.500000 1 W W11 1 0.332770 0.750521 0.500000 1 W W12 1 0.416294 0.875322 0.500000 1 W W13 1 -0.000000 -0.000433 0.500000 1 W W14 1 0.083897 0.124993 0.499999 1 W W15 1 0.166754 0.249133 0.499999 1 W W16 1 0.250422 0.375547 0.499999 1 W W17 1 0.333030 0.499685 0.500000 1 W W18 1 0.416872 0.625732 0.500000 1 W W19 1 0.500000 0.749780 0.500000 1 W W20 1 0.583706 0.875322 0.500000 1 W W21 1 0.166836 -0.000889 0.500000 1 W W22 1 0.249577 0.125184 0.499999 1 W W23 1 0.333216 0.249861 0.499999 1 W W24 1 0.415808 0.375671 0.499999 1 W W25 1 0.500000 0.500305 0.500000 1 W W26 1 0.583128 0.625732 0.500000 1 W W27 1 0.667230 0.750521 0.500000 1 W W28 1 0.750066 0.875255 0.500000 1 W W29 1 0.333264 -0.000614 0.499999 1 W W30 1 0.417131 0.125561 0.499998 1 W W31 1 0.500000 0.249383 0.499998 1 W W32 1 0.584192 0.375671 0.499999 1 W W33 1 0.666969 0.499685 0.500000 1 W W34 1 0.750933 0.625734 0.500001 1 W W35 1 0.832634 0.749801 0.500000 1 W W36 1 0.917175 0.876831 0.500000 1 W W37 1 0.500000 -0.000109 0.499999 1 W W38 1 0.582869 0.125561 0.499998 1 W W39 1 0.666784 0.249861 0.499999 1 W W40 1 0.749578 0.375546 0.500000 1 W W41 1 0.833815 0.500049 0.500001 1 W W42 1 0.916135 0.624902 0.500001 1 W W43 1 0.666736 -0.000614 0.499999 1 W W44 1 0.750423 0.125184 0.499999 1 W W45 1 0.833246 0.249133 0.499999 1 W W46 1 0.917178 0.375257 0.500000 1 W W47 1 0.833164 -0.000889 0.500000 1 W W48 1 0.916103 0.124993 0.500000 1 S S49 1 0.079659 0.790126 0.394141 1 S S50 1 0.166621 0.916223 0.388685 1 S S51 1 0.082966 0.541679 0.389443 1 S S52 1 0.166168 0.667139 0.389193 1 S S53 1 0.249554 0.792131 0.389022 1 S S54 1 0.333223 0.916557 0.389314 1 S S55 1 0.083406 0.291490 0.389914 1 S S56 1 0.166499 0.416661 0.389746 1 S S57 1 0.249714 0.542096 0.389849 1 S S58 1 0.332994 0.666986 0.389785 1 S S59 1 0.416553 0.791840 0.389755 1 S S60 1 0.500000 0.916665 0.389616 1 S S61 1 0.083466 0.041471 0.389736 1 S S62 1 0.166677 0.166372 0.389164 1 S S63 1 0.249822 0.291799 0.389876 1 S S64 1 0.333095 0.416975 0.389113 1 S S65 1 0.416424 0.542064 0.389915 1 S S66 1 0.500000 0.666928 0.389288 1 S S67 1 0.583447 0.791840 0.389755 1 S S68 1 0.666777 0.916557 0.389314 1 S S69 1 0.250010 0.041487 0.389815 1 S S70 1 0.333265 0.166579 0.389664 1 S S71 1 0.416693 0.291906 0.389984 1 S S72 1 0.500000 0.416822 0.389995 1 S S73 1 0.583576 0.542064 0.389915 1 S S74 1 0.667006 0.666986 0.389785 1 S S75 1 0.750446 0.792131 0.389021 1 S S76 1 0.833379 0.916222 0.388685 1 S S77 1 0.416565 0.041813 0.389902 1 S S78 1 0.500000 0.166736 0.389096 1 S S79 1 0.583307 0.291906 0.389984 1 S S80 1 0.666905 0.416975 0.389113 1 S S81 1 0.750285 0.542095 0.389849 1 S S82 1 0.833831 0.667139 0.389193 1 S S83 1 0.920343 0.790123 0.394142 1 S S84 1 -0.000000 0.917025 0.388944 1 S S85 1 0.583435 0.041813 0.389902 1 S S86 1 0.666735 0.166579 0.389663 1 S S87 1 0.750178 0.291799 0.389876 1 S S88 1 0.833501 0.416661 0.389746 1 S S89 1 0.917034 0.541679 0.389443 1 S S90 1 -0.000000 0.666405 0.390371 1 S S91 1 0.749990 0.041487 0.389815 1 S S92 1 0.833323 0.166372 0.389164 1 S S93 1 0.916594 0.291490 0.389914 1 S S94 1 0.000000 0.416477 0.389110 1 S S95 1 0.916534 0.041471 0.389736 1 S S96 1 -0.000000 0.166178 0.389771 1 S S97 1 0.079659 0.790126 0.605859 1 S S98 1 0.166621 0.916223 0.611315 1 S S99 1 0.082966 0.541679 0.610556 1 S S100 1 0.166168 0.667139 0.610806 1 S S101 1 0.249553 0.792131 0.610978 1 S S102 1 0.333223 0.916557 0.610686 1 S S103 1 0.083406 0.291490 0.610087 1 S S104 1 0.166499 0.416662 0.610254 1 S S105 1 0.249714 0.542096 0.610151 1 S S106 1 0.332994 0.666986 0.610215 1 S S107 1 0.416553 0.791840 0.610245 1 S S108 1 0.500000 0.916665 0.610385 1 S S109 1 0.083466 0.041471 0.610265 1 S S110 1 0.166677 0.166372 0.610837 1 S S111 1 0.249822 0.291799 0.610125 1 S S112 1 0.333095 0.416975 0.610888 1 S S113 1 0.416424 0.542064 0.610085 1 S S114 1 0.500000 0.666928 0.610711 1 S S115 1 0.583447 0.791840 0.610245 1 S S116 1 0.666777 0.916557 0.610686 1 S S117 1 0.250009 0.041487 0.610186 1 S S118 1 0.333265 0.166579 0.610338 1 S S119 1 0.416693 0.291906 0.610018 1 S S120 1 0.500000 0.416823 0.610006 1 S S121 1 0.583576 0.542064 0.610085 1 S S122 1 0.667006 0.666986 0.610215 1 S S123 1 0.750446 0.792131 0.610978 1 S S124 1 0.833379 0.916222 0.611315 1 S S125 1 0.416565 0.041812 0.610100 1 S S126 1 0.500000 0.166736 0.610906 1 S S127 1 0.583307 0.291906 0.610018 1 S S128 1 0.666905 0.416975 0.610888 1 S S129 1 0.750285 0.542096 0.610151 1 S S130 1 0.833831 0.667139 0.610806 1 S S131 1 0.920343 0.790123 0.605858 1 S S132 1 -0.000000 0.917025 0.611056 1 S S133 1 0.583435 0.041812 0.610100 1 S S134 1 0.666735 0.166579 0.610338 1 S S135 1 0.750178 0.291799 0.610125 1 S S136 1 0.833501 0.416661 0.610254 1 S S137 1 0.917034 0.541679 0.610556 1 S S138 1 -0.000000 0.666405 0.609629 1 S S139 1 0.749990 0.041487 0.610186 1 S S140 1 0.833323 0.166372 0.610837 1 S S141 1 0.916594 0.291490 0.610087 1 S S142 1 -0.000000 0.416477 0.610890 1 S S143 1 0.916534 0.041471 0.610265 1 S S144 1 -0.000000 0.166178 0.610230 1