# generated using pymatgen data_BW47S96 _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 BW47S96 _chemical_formula_sum 'B1 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 B B1 1 0.951593 0.737904 0.532707 1 W W2 1 0.086557 0.876895 0.500897 1 W W3 1 0.998799 0.499325 0.497194 1 W W4 1 0.081700 0.624674 0.489581 1 W W5 1 0.168133 0.753392 0.496013 1 W W6 1 0.252679 0.876678 0.499004 1 W W7 1 0.000134 0.249498 0.500656 1 W W8 1 0.082983 0.374657 0.499838 1 W W9 1 0.165388 0.500074 0.497956 1 W W10 1 0.248528 0.626255 0.496203 1 W W11 1 0.334761 0.751150 0.497711 1 W W12 1 0.418237 0.875993 0.498793 1 W W13 1 0.001111 0.999552 0.501880 1 W W14 1 0.084028 0.124959 0.500784 1 W W15 1 0.166907 0.250013 0.500636 1 W W16 1 0.249530 0.375231 0.500133 1 W W17 1 0.332224 0.500608 0.498915 1 W W18 1 0.415778 0.625562 0.498318 1 W W19 1 0.500351 0.750558 0.498361 1 W W20 1 0.584133 0.875322 0.499133 1 W W21 1 0.169077 0.001290 0.500567 1 W W22 1 0.251181 0.125671 0.500480 1 W W23 1 0.333656 0.250464 0.500502 1 W W24 1 0.416235 0.375395 0.500214 1 W W25 1 0.499145 0.500242 0.499551 1 W W26 1 0.582356 0.625081 0.498964 1 W W27 1 0.666414 0.750184 0.499368 1 W W28 1 0.750816 0.874092 0.501756 1 W W29 1 0.335123 0.001094 0.499811 1 W W30 1 0.417697 0.125651 0.500105 1 W W31 1 0.500266 0.250294 0.500298 1 W W32 1 0.582955 0.374959 0.500237 1 W W33 1 0.665728 0.499614 0.499642 1 W W34 1 0.748415 0.624295 0.499605 1 W W35 1 0.830592 0.748979 0.506094 1 W W36 1 0.918597 0.875435 0.507377 1 W W37 1 0.501284 0.000571 0.499450 1 W W38 1 0.584085 0.125165 0.499864 1 W W39 1 0.666876 0.249743 0.500317 1 W W40 1 0.749605 0.374384 0.500407 1 W W41 1 0.832408 0.498830 0.499723 1 W W42 1 0.914199 0.623157 0.495136 1 W W43 1 0.667622 0.000003 0.499834 1 W W44 1 0.750621 0.124475 0.500127 1 W W45 1 0.833462 0.249388 0.500571 1 W W46 1 0.916286 0.374227 0.500154 1 W W47 1 0.833886 0.998808 0.501432 1 W W48 1 0.917161 0.124400 0.500824 1 S S49 1 0.088075 0.795830 0.387860 1 S S50 1 0.169028 0.918804 0.389166 1 S S51 1 0.082407 0.539296 0.384398 1 S S52 1 0.165797 0.669259 0.384407 1 S S53 1 0.252979 0.794084 0.386712 1 S S54 1 0.335396 0.918317 0.388125 1 S S55 1 0.083349 0.291067 0.389744 1 S S56 1 0.166216 0.416083 0.388735 1 S S57 1 0.249007 0.541923 0.387277 1 S S58 1 0.333127 0.667494 0.386836 1 S S59 1 0.417988 0.792843 0.387358 1 S S60 1 0.501487 0.917525 0.388139 1 S S61 1 0.084034 0.041527 0.390465 1 S S62 1 0.167191 0.166738 0.389961 1 S S63 1 0.250023 0.291753 0.389794 1 S S64 1 0.332762 0.416797 0.389231 1 S S65 1 0.415899 0.541822 0.388421 1 S S66 1 0.499525 0.666954 0.387863 1 S S67 1 0.584096 0.792132 0.387931 1 S S68 1 0.668644 0.916366 0.389618 1 S S69 1 0.251604 0.042820 0.389279 1 S S70 1 0.334141 0.167357 0.389579 1 S S71 1 0.416765 0.292046 0.389668 1 S S72 1 0.499547 0.416682 0.389396 1 S S73 1 0.582533 0.541474 0.388707 1 S S74 1 0.665884 0.666680 0.388500 1 S S75 1 0.752322 0.791326 0.390093 1 S S76 1 0.836431 0.913829 0.392560 1 S S77 1 0.418057 0.042639 0.388924 1 S S78 1 0.500768 0.167170 0.389277 1 S S79 1 0.583522 0.291660 0.389587 1 S S80 1 0.666267 0.416131 0.389413 1 S S81 1 0.749046 0.540984 0.388885 1 S S82 1 0.831384 0.667737 0.389360 1 S S83 1 0.937846 0.780752 0.420886 1 S S84 1 0.000321 0.915481 0.392689 1 S S85 1 0.584628 0.041970 0.388826 1 S S86 1 0.667478 0.166522 0.389319 1 S S87 1 0.750173 0.291105 0.389717 1 S S88 1 0.832692 0.415514 0.389347 1 S S89 1 0.914400 0.539480 0.386851 1 S S90 1 0.996672 0.659256 0.378329 1 S S91 1 0.751547 0.040822 0.389525 1 S S92 1 0.834051 0.166032 0.389755 1 S S93 1 0.916696 0.290807 0.389775 1 S S94 1 0.999326 0.415197 0.388439 1 S S95 1 0.917425 0.040563 0.390878 1 S S96 1 0.000411 0.166090 0.390051 1 S S97 1 0.088048 0.794075 0.607665 1 S S98 1 0.170301 0.918317 0.611197 1 S S99 1 0.081371 0.544032 0.605879 1 S S100 1 0.163272 0.668224 0.603374 1 S S101 1 0.251964 0.792702 0.608479 1 S S102 1 0.335560 0.917620 0.610301 1 S S103 1 0.083347 0.291661 0.611154 1 S S104 1 0.165856 0.417517 0.610092 1 S S105 1 0.248205 0.543264 0.608041 1 S S106 1 0.331770 0.667422 0.607913 1 S S107 1 0.417472 0.792357 0.609172 1 S S108 1 0.501192 0.917161 0.610002 1 S S109 1 0.084754 0.041922 0.611620 1 S S110 1 0.167395 0.166797 0.611343 1 S S111 1 0.250067 0.292098 0.611190 1 S S112 1 0.332596 0.417625 0.610432 1 S S113 1 0.415434 0.542467 0.609546 1 S S114 1 0.499018 0.667148 0.609176 1 S S115 1 0.583083 0.791893 0.609622 1 S S116 1 0.666914 0.916727 0.610640 1 S S117 1 0.252090 0.042595 0.611344 1 S S118 1 0.334374 0.167230 0.611185 1 S S119 1 0.416856 0.292183 0.611100 1 S S120 1 0.499484 0.417132 0.610723 1 S S121 1 0.582402 0.541915 0.610075 1 S S122 1 0.665280 0.666562 0.609807 1 S S123 1 0.747101 0.791328 0.613666 1 S S124 1 0.832925 0.916586 0.614476 1 S S125 1 0.418279 0.042289 0.610656 1 S S126 1 0.500899 0.166969 0.610886 1 S S127 1 0.583493 0.291707 0.611040 1 S S128 1 0.666174 0.416539 0.610840 1 S S129 1 0.748908 0.540918 0.610260 1 S S130 1 0.831334 0.663080 0.612048 1 S S131 1 0.913329 0.790805 0.622002 1 S S132 1 0.003242 0.916903 0.613801 1 S S133 1 0.584346 0.041840 0.610478 1 S S134 1 0.667285 0.166366 0.610811 1 S S135 1 0.750035 0.291181 0.611241 1 S S136 1 0.833006 0.416032 0.611023 1 S S137 1 0.916404 0.541550 0.608770 1 S S138 1 0.998671 0.675394 0.593497 1 S S139 1 0.750552 0.041326 0.611046 1 S S140 1 0.833666 0.166056 0.611197 1 S S141 1 0.916720 0.291188 0.611278 1 S S142 1 0.999637 0.416914 0.609920 1 S S143 1 0.917199 0.041223 0.611778 1 S S144 1 0.000424 0.166259 0.611430 1