# generated using pymatgen data_ZrW48S95 _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 ZrW48S95 _chemical_formula_sum 'Zr1 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 Zr Zr1 1 0.055980 0.805409 0.360486 1 W W2 1 0.001654 0.748250 0.514110 1 W W3 1 0.086142 0.874501 0.514494 1 W W4 1 0.000046 0.500450 0.501084 1 W W5 1 0.082737 0.626621 0.505824 1 W W6 1 0.162187 0.752322 0.510118 1 W W7 1 0.248424 0.874628 0.505796 1 W W8 1 0.000408 0.250247 0.500059 1 W W9 1 0.083427 0.375478 0.500291 1 W W10 1 0.166949 0.500552 0.500799 1 W W11 1 0.248979 0.626174 0.500988 1 W W12 1 0.331891 0.750255 0.500540 1 W W13 1 0.416836 0.874374 0.499664 1 W W14 1 0.001422 0.999638 0.502210 1 W W15 1 0.083792 0.124800 0.500824 1 W W16 1 0.166940 0.250056 0.500014 1 W W17 1 0.249946 0.375435 0.499258 1 W W18 1 0.332888 0.500745 0.498433 1 W W19 1 0.416443 0.625205 0.497895 1 W W20 1 0.499539 0.749869 0.497459 1 W W21 1 0.583691 0.874332 0.497748 1 W W22 1 0.166413 0.999151 0.502990 1 W W23 1 0.249887 0.124910 0.500142 1 W W24 1 0.333362 0.249876 0.498816 1 W W25 1 0.416760 0.375102 0.497780 1 W W26 1 0.499878 0.500225 0.497042 1 W W27 1 0.583021 0.624995 0.496818 1 W W28 1 0.666987 0.749607 0.497290 1 W W29 1 0.751290 0.874122 0.498744 1 W W30 1 0.333396 0.999623 0.500903 1 W W31 1 0.416971 0.124379 0.498875 1 W W32 1 0.500197 0.249761 0.497842 1 W W33 1 0.583360 0.374934 0.497229 1 W W34 1 0.666808 0.500041 0.497115 1 W W35 1 0.750165 0.624947 0.497958 1 W W36 1 0.834046 0.749153 0.500550 1 W W37 1 0.917655 0.874378 0.503751 1 W W38 1 0.500272 0.999381 0.498688 1 W W39 1 0.583837 0.124258 0.498143 1 W W40 1 0.667298 0.249576 0.497920 1 W W41 1 0.750365 0.375083 0.497913 1 W W42 1 0.833220 0.500315 0.498597 1 W W43 1 0.917120 0.625811 0.501678 1 W W44 1 0.667610 0.999172 0.498307 1 W W45 1 0.750924 0.124517 0.498641 1 W W46 1 0.833871 0.249764 0.498934 1 W W47 1 0.917165 0.375243 0.499458 1 W W48 1 0.834839 0.999100 0.499721 1 W W49 1 0.917548 0.124573 0.499827 1 S S50 1 0.165054 0.912943 0.394534 1 S S51 1 0.083436 0.543925 0.392391 1 S S52 1 0.162787 0.671151 0.394697 1 S S53 1 0.243608 0.792448 0.394520 1 S S54 1 0.331269 0.915470 0.391918 1 S S55 1 0.083701 0.291992 0.389607 1 S S56 1 0.166245 0.417491 0.389457 1 S S57 1 0.248700 0.543267 0.389248 1 S S58 1 0.331626 0.667465 0.389129 1 S S59 1 0.414672 0.791625 0.388297 1 S S60 1 0.499629 0.916153 0.387919 1 S S61 1 0.084265 0.040988 0.391044 1 S S62 1 0.166604 0.166414 0.389596 1 S S63 1 0.249715 0.291875 0.388875 1 S S64 1 0.332828 0.417125 0.388082 1 S S65 1 0.415802 0.542053 0.387057 1 S S66 1 0.499317 0.666878 0.386461 1 S S67 1 0.583350 0.791310 0.386685 1 S S68 1 0.667856 0.915779 0.387603 1 S S69 1 0.249226 0.040572 0.390843 1 S S70 1 0.333118 0.166012 0.388830 1 S S71 1 0.416334 0.291368 0.387720 1 S S72 1 0.499822 0.416715 0.386801 1 S S73 1 0.583400 0.541641 0.386285 1 S S74 1 0.666972 0.666471 0.386511 1 S S75 1 0.751812 0.790981 0.387964 1 S S76 1 0.835869 0.915527 0.389650 1 S S77 1 0.416071 0.040667 0.388755 1 S S78 1 0.500127 0.165987 0.387878 1 S S79 1 0.583815 0.291123 0.387323 1 S S80 1 0.667016 0.416470 0.386897 1 S S81 1 0.750599 0.541850 0.386974 1 S S82 1 0.834683 0.666546 0.388965 1 S S83 1 0.921977 0.791225 0.390536 1 S S84 1 0.003334 0.913096 0.391250 1 S S85 1 0.583934 0.040668 0.387817 1 S S86 1 0.667439 0.165831 0.387788 1 S S87 1 0.750877 0.291448 0.387811 1 S S88 1 0.834309 0.416867 0.388094 1 S S89 1 0.917668 0.542815 0.389855 1 S S90 1 0.003116 0.669992 0.393971 1 S S91 1 0.751657 0.040819 0.388376 1 S S92 1 0.834606 0.166107 0.388546 1 S S93 1 0.917424 0.291706 0.388930 1 S S94 1 0.000547 0.417612 0.389535 1 S S95 1 0.918656 0.040635 0.389856 1 S S96 1 0.000837 0.166575 0.389677 1 S S97 1 0.082743 0.791794 0.625790 1 S S98 1 0.169760 0.918645 0.620116 1 S S99 1 0.083729 0.540941 0.612816 1 S S100 1 0.167669 0.667082 0.616315 1 S S101 1 0.250477 0.790659 0.616132 1 S S102 1 0.335144 0.916477 0.612288 1 S S103 1 0.083746 0.291869 0.610715 1 S S104 1 0.167075 0.416812 0.610803 1 S S105 1 0.250525 0.542287 0.610767 1 S S106 1 0.333956 0.666599 0.610067 1 S S107 1 0.416932 0.791018 0.609876 1 S S108 1 0.500985 0.916048 0.609284 1 S S109 1 0.083384 0.042021 0.612977 1 S S110 1 0.167031 0.166844 0.611174 1 S S111 1 0.250547 0.292005 0.609846 1 S S112 1 0.333886 0.417130 0.608796 1 S S113 1 0.416895 0.541913 0.608344 1 S S114 1 0.500118 0.666642 0.608067 1 S S115 1 0.583491 0.790993 0.608040 1 S S116 1 0.667127 0.915712 0.608731 1 S S117 1 0.250650 0.042175 0.611781 1 S S118 1 0.334025 0.166566 0.609661 1 S S119 1 0.417029 0.291731 0.608484 1 S S120 1 0.500232 0.416996 0.607745 1 S S121 1 0.583366 0.541750 0.607476 1 S S122 1 0.666156 0.666407 0.607954 1 S S123 1 0.749753 0.790723 0.609486 1 S S124 1 0.833046 0.916289 0.611257 1 S S125 1 0.417534 0.041336 0.610161 1 S S126 1 0.500627 0.166448 0.608582 1 S S127 1 0.583763 0.291551 0.607909 1 S S128 1 0.666526 0.416749 0.607790 1 S S129 1 0.749459 0.541757 0.608646 1 S S130 1 0.832205 0.666426 0.610949 1 S S131 1 0.914290 0.792259 0.616094 1 S S132 1 0.998164 0.917390 0.616740 1 S S133 1 0.584177 0.040894 0.608817 1 S S134 1 0.667079 0.166162 0.608616 1 S S135 1 0.750162 0.291767 0.608665 1 S S136 1 0.833185 0.416842 0.609119 1 S S137 1 0.915615 0.541401 0.610880 1 S S138 1 0.998875 0.663465 0.619522 1 S S139 1 0.750670 0.041107 0.609310 1 S S140 1 0.833792 0.166369 0.609736 1 S S141 1 0.916621 0.291768 0.610070 1 S S142 1 0.999893 0.416818 0.611076 1 S S143 1 0.917388 0.041499 0.611301 1 S S144 1 0.000203 0.166874 0.610901 1