# generated using pymatgen data_CrW48S95 _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 CrW48S95 _chemical_formula_sum 'Cr1 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 Cr Cr1 1 0.083334 0.791811 0.352936 1 W W2 1 0.002207 0.751114 0.509558 1 W W3 1 0.083333 0.872827 0.509601 1 W W4 1 0.000020 0.500611 0.500515 1 W W5 1 0.083334 0.626668 0.504628 1 W W6 1 0.164460 0.751114 0.509559 1 W W7 1 0.248389 0.874165 0.504544 1 W W8 1 0.000085 0.250120 0.498904 1 W W9 1 0.083333 0.375392 0.499400 1 W W10 1 0.166646 0.500611 0.500515 1 W W11 1 0.249423 0.625860 0.501267 1 W W12 1 0.332291 0.749980 0.501195 1 W W13 1 0.416234 0.874616 0.500397 1 W W14 1 0.000553 0.999206 0.501507 1 W W15 1 0.083333 0.124895 0.499635 1 W W16 1 0.166582 0.250120 0.498903 1 W W17 1 0.249839 0.375291 0.498829 1 W W18 1 0.333069 0.500413 0.498848 1 W W19 1 0.416461 0.625085 0.498933 1 W W20 1 0.499686 0.749870 0.498903 1 W W21 1 0.583333 0.874755 0.499237 1 W W22 1 0.166113 0.999207 0.501507 1 W W23 1 0.249679 0.124721 0.499409 1 W W24 1 0.333121 0.250010 0.498520 1 W W25 1 0.416523 0.375120 0.498081 1 W W26 1 0.499908 0.500075 0.497908 1 W W27 1 0.583333 0.624992 0.498107 1 W W28 1 0.666980 0.749870 0.498903 1 W W29 1 0.750433 0.874616 0.500397 1 W W30 1 0.332778 -0.000321 0.500604 1 W W31 1 0.416434 0.124790 0.499038 1 W W32 1 0.499892 0.249939 0.498246 1 W W33 1 0.583333 0.375031 0.497829 1 W W34 1 0.666759 0.500075 0.497908 1 W W35 1 0.750206 0.625085 0.498933 1 W W36 1 0.834375 0.749980 0.501195 1 W W37 1 0.918277 0.874164 0.504544 1 W W38 1 0.499786 -0.000311 0.499443 1 W W39 1 0.583333 0.124815 0.498740 1 W W40 1 0.666775 0.249939 0.498246 1 W W41 1 0.750144 0.375120 0.498081 1 W W42 1 0.833597 0.500413 0.498848 1 W W43 1 0.917244 0.625860 0.501267 1 W W44 1 0.666881 -0.000311 0.499443 1 W W45 1 0.750233 0.124790 0.499038 1 W W46 1 0.833546 0.250010 0.498520 1 W W47 1 0.916828 0.375291 0.498829 1 W W48 1 0.833889 -0.000321 0.500604 1 W W49 1 0.916988 0.124720 0.499408 1 S S50 1 0.164344 0.912821 0.393894 1 S S51 1 0.083333 0.543837 0.391536 1 S S52 1 0.163864 0.670394 0.393853 1 S S53 1 0.244911 0.791884 0.393820 1 S S54 1 0.331269 0.915602 0.391486 1 S S55 1 0.083333 0.292044 0.388311 1 S S56 1 0.166364 0.417595 0.388848 1 S S57 1 0.249071 0.542954 0.389445 1 S S58 1 0.332195 0.667222 0.389638 1 S S59 1 0.415163 0.791606 0.389388 1 S S60 1 0.499354 0.916242 0.388976 1 S S61 1 0.083334 0.040744 0.390073 1 S S62 1 0.166499 0.166412 0.388535 1 S S63 1 0.249719 0.291869 0.387968 1 S S64 1 0.332879 0.417093 0.387845 1 S S65 1 0.416150 0.541981 0.387712 1 S S66 1 0.499575 0.666796 0.387780 1 S S67 1 0.583333 0.791601 0.388280 1 S S68 1 0.667313 0.916242 0.388976 1 S S69 1 0.249146 0.040534 0.389782 1 S S70 1 0.332931 0.166250 0.388304 1 S S71 1 0.416399 0.291571 0.387549 1 S S72 1 0.499830 0.416690 0.387130 1 S S73 1 0.583333 0.541759 0.387122 1 S S74 1 0.667091 0.666796 0.387780 1 S S75 1 0.751504 0.791606 0.389388 1 S S76 1 0.835398 0.915602 0.391486 1 S S77 1 0.415941 0.041003 0.389033 1 S S78 1 0.499764 0.166277 0.387982 1 S S79 1 0.583333 0.291457 0.387391 1 S S80 1 0.666837 0.416690 0.387130 1 S S81 1 0.750517 0.541981 0.387712 1 S S82 1 0.834472 0.667222 0.389638 1 S S83 1 0.921756 0.791884 0.393820 1 S S84 1 0.002321 0.912820 0.393894 1 S S85 1 0.583333 0.041159 0.388549 1 S S86 1 0.666903 0.166277 0.387982 1 S S87 1 0.750268 0.291571 0.387549 1 S S88 1 0.833788 0.417093 0.387845 1 S S89 1 0.917596 0.542954 0.389445 1 S S90 1 0.002803 0.670394 0.393853 1 S S91 1 0.750726 0.041003 0.389034 1 S S92 1 0.833735 0.166250 0.388305 1 S S93 1 0.916947 0.291869 0.387968 1 S S94 1 0.000302 0.417595 0.388848 1 S S95 1 0.917521 0.040533 0.389780 1 S S96 1 0.000168 0.166412 0.388535 1 S S97 1 0.083333 0.791683 0.622120 1 S S98 1 0.166420 0.917451 0.616325 1 S S99 1 0.083333 0.541315 0.612288 1 S S100 1 0.167641 0.666493 0.616298 1 S S101 1 0.250744 0.791004 0.616208 1 S S102 1 0.333788 0.916738 0.612173 1 S S103 1 0.083333 0.291787 0.609775 1 S S104 1 0.166833 0.416656 0.610319 1 S S105 1 0.250440 0.541803 0.610857 1 S S106 1 0.333837 0.666425 0.611045 1 S S107 1 0.416875 0.791201 0.610756 1 S S108 1 0.500193 0.916432 0.610330 1 S S109 1 0.083333 0.042081 0.611451 1 S S110 1 0.166636 0.166929 0.610007 1 S S111 1 0.250018 0.291832 0.609429 1 S S112 1 0.333461 0.416793 0.609210 1 S S113 1 0.416887 0.541584 0.609248 1 S S114 1 0.500187 0.666426 0.609307 1 S S115 1 0.583333 0.791305 0.609580 1 S S116 1 0.666474 0.916431 0.610330 1 S S117 1 0.249721 0.041877 0.611132 1 S S118 1 0.333217 0.166802 0.609623 1 S S119 1 0.416625 0.291791 0.608936 1 S S120 1 0.500027 0.416709 0.608623 1 S S121 1 0.583333 0.541567 0.608641 1 S S122 1 0.666480 0.666426 0.609307 1 S S123 1 0.749792 0.791201 0.610756 1 S S124 1 0.832879 0.916737 0.612174 1 S S125 1 0.416707 0.041732 0.610340 1 S S126 1 0.499978 0.166739 0.609315 1 S S127 1 0.583333 0.291754 0.608767 1 S S128 1 0.666640 0.416709 0.608623 1 S S129 1 0.749780 0.541584 0.609248 1 S S130 1 0.832830 0.666424 0.611045 1 S S131 1 0.915922 0.791004 0.616209 1 S S132 1 0.000247 0.917451 0.616325 1 S S133 1 0.583333 0.041621 0.609803 1 S S134 1 0.666688 0.166739 0.609315 1 S S135 1 0.750041 0.291791 0.608936 1 S S136 1 0.833206 0.416793 0.609210 1 S S137 1 0.916227 0.541803 0.610857 1 S S138 1 -0.000974 0.666493 0.616298 1 S S139 1 0.749959 0.041732 0.610340 1 S S140 1 0.833449 0.166802 0.609623 1 S S141 1 0.916649 0.291832 0.609429 1 S S142 1 0.999833 0.416656 0.610319 1 S S143 1 0.916945 0.041876 0.611131 1 S S144 1 0.000030 0.166929 0.610007 1