# 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 0.083333 0.791710 0.347782 1 W W2 1 0.002448 0.751338 0.508396 1 W W3 1 0.083333 0.872516 0.508406 1 W W4 1 0.000101 0.500895 0.500546 1 W W5 1 0.083333 0.626998 0.504143 1 W W6 1 0.164218 0.751338 0.508396 1 W W7 1 0.248246 0.874090 0.503856 1 W W8 1 0.000052 0.250064 0.498994 1 W W9 1 0.083333 0.375551 0.499533 1 W W10 1 0.166565 0.500896 0.500547 1 W W11 1 0.249443 0.625989 0.500880 1 W W12 1 0.332278 0.750098 0.500604 1 W W13 1 0.416115 0.874598 0.500215 1 W W14 1 0.000512 -0.000917 0.500898 1 W W15 1 0.083333 0.124535 0.499224 1 W W16 1 0.166615 0.250064 0.498993 1 W W17 1 0.249863 0.375353 0.499246 1 W W18 1 0.333057 0.500705 0.499178 1 W W19 1 0.416256 0.625317 0.498843 1 W W20 1 0.499626 0.749917 0.498761 1 W W21 1 0.583333 0.874651 0.499362 1 W W22 1 0.166155 -0.000917 0.500898 1 W W23 1 0.249532 0.124481 0.499258 1 W W24 1 0.333127 0.249877 0.499055 1 W W25 1 0.416475 0.375194 0.498897 1 W W26 1 0.499943 0.500199 0.498505 1 W W27 1 0.583333 0.625245 0.498258 1 W W28 1 0.667040 0.749917 0.498761 1 W W29 1 0.750552 0.874598 0.500214 1 W W30 1 0.332715 -0.000589 0.500420 1 W W31 1 0.416440 0.124621 0.499474 1 W W32 1 0.499876 0.249799 0.499116 1 W W33 1 0.583333 0.375090 0.498741 1 W W34 1 0.666724 0.500199 0.498505 1 W W35 1 0.750411 0.625317 0.498843 1 W W36 1 0.834389 0.750098 0.500604 1 W W37 1 0.918420 0.874091 0.503857 1 W W38 1 0.499705 -0.000503 0.499876 1 W W39 1 0.583333 0.124541 0.499562 1 W W40 1 0.666791 0.249798 0.499116 1 W W41 1 0.750191 0.375194 0.498897 1 W W42 1 0.833609 0.500704 0.499177 1 W W43 1 0.917224 0.625989 0.500880 1 W W44 1 0.666961 -0.000503 0.499876 1 W W45 1 0.750227 0.124620 0.499474 1 W W46 1 0.833540 0.249877 0.499055 1 W W47 1 0.916804 0.375353 0.499246 1 W W48 1 0.833951 -0.000589 0.500420 1 W W49 1 0.917134 0.124481 0.499258 1 S S50 1 0.164361 0.912718 0.393015 1 S S51 1 0.083333 0.543961 0.391377 1 S S52 1 0.163849 0.670465 0.393125 1 S S53 1 0.244917 0.791963 0.392890 1 S S54 1 0.331371 0.915555 0.391036 1 S S55 1 0.083333 0.292099 0.388578 1 S S56 1 0.166493 0.417757 0.389168 1 S S57 1 0.249143 0.543036 0.389423 1 S S58 1 0.332175 0.667298 0.389165 1 S S59 1 0.415214 0.791669 0.389004 1 S S60 1 0.499428 0.916214 0.389113 1 S S61 1 0.083333 0.040508 0.389453 1 S S62 1 0.166539 0.166348 0.388449 1 S S63 1 0.249869 0.291903 0.388493 1 S S64 1 0.332996 0.417196 0.388566 1 S S65 1 0.416214 0.542028 0.388111 1 S S66 1 0.499585 0.666868 0.387787 1 S S67 1 0.583333 0.791646 0.388232 1 S S68 1 0.667238 0.916214 0.389113 1 S S69 1 0.249221 0.040372 0.389396 1 S S70 1 0.333046 0.166170 0.388722 1 S S71 1 0.416515 0.291579 0.388521 1 S S72 1 0.499854 0.416712 0.388139 1 S S73 1 0.583333 0.541835 0.387733 1 S S74 1 0.667082 0.666868 0.387787 1 S S75 1 0.751453 0.791669 0.389004 1 S S76 1 0.835296 0.915554 0.391036 1 S S77 1 0.416076 0.040881 0.389316 1 S S78 1 0.499896 0.166145 0.388861 1 S S79 1 0.583333 0.291421 0.388519 1 S S80 1 0.666813 0.416712 0.388139 1 S S81 1 0.750452 0.542028 0.388111 1 S S82 1 0.834492 0.667298 0.389164 1 S S83 1 0.921749 0.791963 0.392891 1 S S84 1 0.002306 0.912718 0.393015 1 S S85 1 0.583333 0.041015 0.389241 1 S S86 1 0.666770 0.166145 0.388861 1 S S87 1 0.750152 0.291579 0.388521 1 S S88 1 0.833671 0.417196 0.388565 1 S S89 1 0.917524 0.543036 0.389423 1 S S90 1 0.002818 0.670465 0.393125 1 S S91 1 0.750591 0.040881 0.389316 1 S S92 1 0.833621 0.166169 0.388722 1 S S93 1 0.916798 0.291903 0.388493 1 S S94 1 0.000174 0.417757 0.389168 1 S S95 1 0.917445 0.040372 0.389396 1 S S96 1 0.000128 0.166348 0.388450 1 S S97 1 0.083333 0.791704 0.621344 1 S S98 1 0.166168 0.917125 0.615607 1 S S99 1 0.083333 0.541844 0.612223 1 S S100 1 0.167552 0.666990 0.615680 1 S S101 1 0.250396 0.791007 0.615466 1 S S102 1 0.333477 0.916484 0.611938 1 S S103 1 0.083333 0.291800 0.609683 1 S S104 1 0.166751 0.416973 0.610371 1 S S105 1 0.250289 0.542279 0.610922 1 S S106 1 0.333566 0.666780 0.610828 1 S S107 1 0.416581 0.791166 0.610518 1 S S108 1 0.500023 0.916103 0.610466 1 S S109 1 0.083333 0.041666 0.611042 1 S S110 1 0.166502 0.166612 0.609712 1 S S111 1 0.249883 0.291785 0.609653 1 S S112 1 0.333311 0.417088 0.609632 1 S S113 1 0.416759 0.542004 0.609478 1 S S114 1 0.500016 0.666648 0.609259 1 S S115 1 0.583333 0.791200 0.609531 1 S S116 1 0.666644 0.916103 0.610466 1 S S117 1 0.249489 0.041504 0.610869 1 S S118 1 0.332951 0.166447 0.609740 1 S S119 1 0.416511 0.291716 0.609493 1 S S120 1 0.499983 0.416905 0.609263 1 S S121 1 0.583333 0.541946 0.609000 1 S S122 1 0.666651 0.666648 0.609259 1 S S123 1 0.750085 0.791166 0.610518 1 S S124 1 0.833189 0.916484 0.611938 1 S S125 1 0.416421 0.041373 0.610513 1 S S126 1 0.499849 0.166439 0.609907 1 S S127 1 0.583333 0.291676 0.609429 1 S S128 1 0.666684 0.416905 0.609263 1 S S129 1 0.749908 0.542004 0.609477 1 S S130 1 0.833100 0.666780 0.610828 1 S S131 1 0.916271 0.791007 0.615466 1 S S132 1 0.000498 0.917125 0.615608 1 S S133 1 0.583333 0.041212 0.610338 1 S S134 1 0.666818 0.166439 0.609907 1 S S135 1 0.750156 0.291716 0.609493 1 S S136 1 0.833356 0.417088 0.609631 1 S S137 1 0.916378 0.542279 0.610921 1 S S138 1 -0.000885 0.666990 0.615680 1 S S139 1 0.750246 0.041373 0.610513 1 S S140 1 0.833716 0.166447 0.609740 1 S S141 1 0.916783 0.291785 0.609653 1 S S142 1 -0.000084 0.416973 0.610370 1 S S143 1 0.917178 0.041504 0.610869 1 S S144 1 0.000164 0.166611 0.609713 1