# generated using pymatgen data_SnW48S95 _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 SnW48S95 _chemical_formula_sum 'Sn1 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 Sn Sn1 1 0.083333 0.791731 0.322784 1 W W2 1 0.002951 0.751615 0.510333 1 W W3 1 0.083333 0.872042 0.510239 1 W W4 1 0.000049 0.501123 0.500597 1 W W5 1 0.083333 0.627454 0.504842 1 W W6 1 0.163716 0.751615 0.510333 1 W W7 1 0.247861 0.873888 0.504625 1 W W8 1 0.000127 0.250205 0.498898 1 W W9 1 0.083333 0.375783 0.499477 1 W W10 1 0.166618 0.501123 0.500597 1 W W11 1 0.249466 0.626181 0.500984 1 W W12 1 0.332193 0.749942 0.500770 1 W W13 1 0.416052 0.874398 0.500294 1 W W14 1 0.000716 -0.000941 0.500956 1 W W15 1 0.083333 0.124846 0.499153 1 W W16 1 0.166539 0.250205 0.498898 1 W W17 1 0.249831 0.375558 0.499200 1 W W18 1 0.333071 0.500723 0.499128 1 W W19 1 0.416510 0.625201 0.498808 1 W W20 1 0.499700 0.749784 0.498653 1 W W21 1 0.583333 0.874481 0.499211 1 W W22 1 0.165951 -0.000941 0.500956 1 W W23 1 0.249519 0.124534 0.499213 1 W W24 1 0.333028 0.249928 0.499059 1 W W25 1 0.416474 0.375231 0.498957 1 W W26 1 0.499908 0.500243 0.498479 1 W W27 1 0.583333 0.625124 0.498143 1 W W28 1 0.666967 0.749785 0.498653 1 W W29 1 0.750614 0.874398 0.500294 1 W W30 1 0.332563 -0.000622 0.500527 1 W W31 1 0.416291 0.124480 0.499510 1 W W32 1 0.499844 0.249742 0.499312 1 W W33 1 0.583333 0.375055 0.498913 1 W W34 1 0.666759 0.500243 0.498479 1 W W35 1 0.750156 0.625201 0.498808 1 W W36 1 0.834474 0.749942 0.500771 1 W W37 1 0.918806 0.873888 0.504625 1 W W38 1 0.499671 -0.000701 0.499831 1 W W39 1 0.583333 0.124394 0.499624 1 W W40 1 0.666823 0.249742 0.499312 1 W W41 1 0.750193 0.375231 0.498957 1 W W42 1 0.833596 0.500723 0.499128 1 W W43 1 0.917200 0.626181 0.500984 1 W W44 1 0.666996 -0.000701 0.499831 1 W W45 1 0.750376 0.124480 0.499510 1 W W46 1 0.833639 0.249928 0.499059 1 W W47 1 0.916835 0.375558 0.499200 1 W W48 1 0.834104 -0.000622 0.500527 1 W W49 1 0.917148 0.124534 0.499213 1 S S50 1 0.164353 0.912444 0.393911 1 S S51 1 0.083333 0.544405 0.391633 1 S S52 1 0.163602 0.670689 0.394035 1 S S53 1 0.244673 0.792050 0.393942 1 S S54 1 0.331018 0.915334 0.391420 1 S S55 1 0.083333 0.292365 0.388555 1 S S56 1 0.166451 0.418011 0.389215 1 S S57 1 0.249154 0.543127 0.389528 1 S S58 1 0.332325 0.667231 0.389412 1 S S59 1 0.415239 0.791565 0.389142 1 S S60 1 0.499295 0.916037 0.389123 1 S S61 1 0.083333 0.040717 0.389633 1 S S62 1 0.166558 0.166478 0.388412 1 S S63 1 0.249844 0.292040 0.388546 1 S S64 1 0.333022 0.417257 0.388600 1 S S65 1 0.416230 0.542008 0.388038 1 S S66 1 0.499634 0.666782 0.387626 1 S S67 1 0.583333 0.791508 0.388039 1 S S68 1 0.667371 0.916037 0.389124 1 S S69 1 0.249206 0.040370 0.389534 1 S S70 1 0.333013 0.166171 0.388801 1 S S71 1 0.416516 0.291563 0.388781 1 S S72 1 0.499877 0.416692 0.388340 1 S S73 1 0.583333 0.541760 0.387674 1 S S74 1 0.667033 0.666782 0.387626 1 S S75 1 0.751428 0.791565 0.389142 1 S S76 1 0.835648 0.915334 0.391420 1 S S77 1 0.415957 0.040709 0.389443 1 S S78 1 0.499843 0.166051 0.389166 1 S S79 1 0.583333 0.291353 0.388946 1 S S80 1 0.666790 0.416692 0.388340 1 S S81 1 0.750437 0.542008 0.388038 1 S S82 1 0.834341 0.667231 0.389412 1 S S83 1 0.921994 0.792050 0.393942 1 S S84 1 0.002313 0.912444 0.393911 1 S S85 1 0.583333 0.040824 0.389334 1 S S86 1 0.666824 0.166052 0.389166 1 S S87 1 0.750151 0.291563 0.388781 1 S S88 1 0.833645 0.417257 0.388600 1 S S89 1 0.917513 0.543127 0.389528 1 S S90 1 0.003064 0.670689 0.394035 1 S S91 1 0.750709 0.040709 0.389443 1 S S92 1 0.833654 0.166171 0.388801 1 S S93 1 0.916823 0.292040 0.388546 1 S S94 1 0.000216 0.418011 0.389215 1 S S95 1 0.917461 0.040370 0.389534 1 S S96 1 0.000109 0.166478 0.388413 1 S S97 1 0.083333 0.791774 0.623955 1 S S98 1 0.165905 0.917469 0.616422 1 S S99 1 0.083333 0.541957 0.612291 1 S S100 1 0.167958 0.667049 0.616565 1 S S101 1 0.250586 0.790662 0.616403 1 S S102 1 0.333506 0.916444 0.612045 1 S S103 1 0.083333 0.291997 0.609506 1 S S104 1 0.166742 0.417175 0.610298 1 S S105 1 0.250404 0.542349 0.610947 1 S S106 1 0.333813 0.666619 0.610921 1 S S107 1 0.416744 0.790967 0.610551 1 S S108 1 0.500038 0.915919 0.610373 1 S S109 1 0.083333 0.041945 0.611031 1 S S110 1 0.166484 0.166765 0.609622 1 S S111 1 0.249800 0.291922 0.609450 1 S S112 1 0.333278 0.417181 0.609562 1 S S113 1 0.416792 0.541994 0.609475 1 S S114 1 0.500110 0.666560 0.609231 1 S S115 1 0.583333 0.791078 0.609433 1 S S116 1 0.666628 0.915919 0.610373 1 S S117 1 0.249370 0.041600 0.610860 1 S S118 1 0.332860 0.166454 0.609651 1 S S119 1 0.416388 0.291732 0.609444 1 S S120 1 0.499944 0.416973 0.609218 1 S S121 1 0.583333 0.541934 0.608908 1 S S122 1 0.666556 0.666560 0.609231 1 S S123 1 0.749922 0.790967 0.610551 1 S S124 1 0.833161 0.916444 0.612045 1 S S125 1 0.416382 0.041232 0.610475 1 S S126 1 0.499796 0.166265 0.609830 1 S S127 1 0.583333 0.291629 0.609503 1 S S128 1 0.666723 0.416973 0.609218 1 S S129 1 0.749874 0.541994 0.609475 1 S S130 1 0.832854 0.666618 0.610921 1 S S131 1 0.916081 0.790662 0.616403 1 S S132 1 0.000762 0.917469 0.616422 1 S S133 1 0.583333 0.040970 0.610189 1 S S134 1 0.666871 0.166265 0.609830 1 S S135 1 0.750279 0.291732 0.609444 1 S S136 1 0.833389 0.417181 0.609562 1 S S137 1 0.916263 0.542349 0.610947 1 S S138 1 -0.001291 0.667049 0.616565 1 S S139 1 0.750285 0.041232 0.610475 1 S S140 1 0.833807 0.166454 0.609651 1 S S141 1 0.916867 0.291922 0.609450 1 S S142 1 -0.000075 0.417175 0.610298 1 S S143 1 0.917296 0.041600 0.610860 1 S S144 1 0.000183 0.166765 0.609622 1