# generated using pymatgen data_BW48S95 _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 BW48S95 _chemical_formula_sum 'B1 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 B B1 1 0.083330 0.785466 0.442231 1 W W2 1 -0.006590 0.750191 0.505454 1 W W3 1 0.083337 0.877964 0.503894 1 W W4 1 -0.000153 0.500210 0.498823 1 W W5 1 0.083332 0.624616 0.500714 1 W W6 1 0.173256 0.750193 0.505453 1 W W7 1 0.250375 0.874138 0.502723 1 W W8 1 0.000186 0.250071 0.497666 1 W W9 1 0.083333 0.375205 0.497917 1 W W10 1 0.166817 0.500211 0.498821 1 W W11 1 0.250564 0.624898 0.500634 1 W W12 1 0.334062 0.750009 0.501948 1 W W13 1 0.416962 0.874993 0.501028 1 W W14 1 -0.000213 -0.000273 0.499731 1 W W15 1 0.083334 0.125222 0.498314 1 W W16 1 0.166482 0.250071 0.497665 1 W W17 1 0.250187 0.375116 0.497853 1 W W18 1 0.333399 0.499852 0.498758 1 W W19 1 0.416991 0.624817 0.500170 1 W W20 1 0.500622 0.749893 0.500620 1 W W21 1 0.583333 0.875124 0.500580 1 W W22 1 0.166882 -0.000273 0.499731 1 W W23 1 0.250285 0.125111 0.498278 1 W W24 1 0.333300 0.250202 0.497652 1 W W25 1 0.416512 0.374940 0.497812 1 W W26 1 0.500283 0.499905 0.498757 1 W W27 1 0.583333 0.624863 0.499888 1 W W28 1 0.666044 0.749893 0.500620 1 W W29 1 0.749705 0.874993 0.501028 1 W W30 1 0.333324 0.000448 0.499842 1 W W31 1 0.416524 0.124964 0.498480 1 W W32 1 0.500227 0.249953 0.497733 1 W W33 1 0.583333 0.375043 0.497824 1 W W34 1 0.666381 0.499905 0.498757 1 W W35 1 0.749674 0.624817 0.500171 1 W W36 1 0.832604 0.750010 0.501950 1 W W37 1 0.916292 0.874138 0.502723 1 W W38 1 0.500237 -0.000071 0.499835 1 W W39 1 0.583334 0.125119 0.498578 1 W W40 1 0.666440 0.249952 0.497733 1 W W41 1 0.750154 0.374940 0.497812 1 W W42 1 0.833265 0.499851 0.498760 1 W W43 1 0.916100 0.624898 0.500637 1 W W44 1 0.666431 -0.000071 0.499835 1 W W45 1 0.750144 0.124964 0.498479 1 W W46 1 0.833367 0.250202 0.497652 1 W W47 1 0.916479 0.375115 0.497853 1 W W48 1 0.833345 0.000448 0.499841 1 W W49 1 0.916383 0.125110 0.498277 1 S S50 1 0.166503 0.914635 0.391492 1 S S51 1 0.083330 0.542404 0.388653 1 S S52 1 0.166789 0.668322 0.391676 1 S S53 1 0.250425 0.792056 0.390350 1 S S54 1 0.332912 0.916218 0.390743 1 S S55 1 0.083334 0.291955 0.386946 1 S S56 1 0.166726 0.417119 0.387520 1 S S57 1 0.250127 0.542313 0.388529 1 S S58 1 0.333851 0.667049 0.390115 1 S S59 1 0.416993 0.791615 0.390543 1 S S60 1 0.499836 0.916382 0.389658 1 S S61 1 0.083333 0.041252 0.388770 1 S S62 1 0.166824 0.166441 0.387408 1 S S63 1 0.249859 0.291795 0.387025 1 S S64 1 0.333350 0.417021 0.387266 1 S S65 1 0.416847 0.541913 0.388595 1 S S66 1 0.500053 0.666784 0.389425 1 S S67 1 0.583333 0.791855 0.389645 1 S S68 1 0.666832 0.916382 0.389658 1 S S69 1 0.250017 0.041219 0.388556 1 S S70 1 0.333469 0.166631 0.387360 1 S S71 1 0.416844 0.291631 0.387045 1 S S72 1 0.499903 0.416890 0.387452 1 S S73 1 0.583333 0.542040 0.388287 1 S S74 1 0.666613 0.666784 0.389425 1 S S75 1 0.749674 0.791615 0.390543 1 S S76 1 0.833756 0.916217 0.390742 1 S S77 1 0.416913 0.041138 0.388698 1 S S78 1 0.499911 0.166299 0.387588 1 S S79 1 0.583333 0.291791 0.386974 1 S S80 1 0.666763 0.416890 0.387451 1 S S81 1 0.749818 0.541913 0.388596 1 S S82 1 0.832815 0.667050 0.390117 1 S S83 1 0.916242 0.792056 0.390351 1 S S84 1 0.000166 0.914634 0.391493 1 S S85 1 0.583334 0.041362 0.388688 1 S S86 1 0.666756 0.166299 0.387587 1 S S87 1 0.749823 0.291631 0.387045 1 S S88 1 0.833315 0.417020 0.387266 1 S S89 1 0.916537 0.542312 0.388532 1 S S90 1 -0.000125 0.668321 0.391677 1 S S91 1 0.749756 0.041138 0.388697 1 S S92 1 0.833199 0.166631 0.387359 1 S S93 1 0.916808 0.291795 0.387026 1 S S94 1 -0.000060 0.417119 0.387521 1 S S95 1 0.916653 0.041219 0.388555 1 S S96 1 -0.000155 0.166441 0.387407 1 S S97 1 0.083333 0.791792 0.610731 1 S S98 1 0.167326 0.918046 0.613721 1 S S99 1 0.083333 0.540945 0.610025 1 S S100 1 0.167238 0.665151 0.613049 1 S S101 1 0.253731 0.792829 0.617008 1 S S102 1 0.333983 0.917614 0.611629 1 S S103 1 0.083334 0.291818 0.608442 1 S S104 1 0.166795 0.416464 0.608784 1 S S105 1 0.250334 0.540949 0.610111 1 S S106 1 0.334249 0.666173 0.611632 1 S S107 1 0.417980 0.791604 0.611849 1 S S108 1 0.500163 0.916974 0.611359 1 S S109 1 0.083335 0.042352 0.609613 1 S S110 1 0.166804 0.166942 0.608695 1 S S111 1 0.249867 0.291700 0.608305 1 S S112 1 0.333411 0.416374 0.608928 1 S S113 1 0.416912 0.540981 0.609886 1 S S114 1 0.500250 0.666284 0.611039 1 S S115 1 0.583333 0.791845 0.611565 1 S S116 1 0.666506 0.916974 0.611358 1 S S117 1 0.249945 0.042383 0.609936 1 S S118 1 0.333348 0.167176 0.608815 1 S S119 1 0.416798 0.291589 0.608284 1 S S120 1 0.499901 0.416263 0.608727 1 S S121 1 0.583333 0.541264 0.609986 1 S S122 1 0.666415 0.666285 0.611040 1 S S123 1 0.748686 0.791605 0.611850 1 S S124 1 0.832685 0.917614 0.611629 1 S S125 1 0.416885 0.042130 0.610080 1 S S126 1 0.499859 0.166904 0.608879 1 S S127 1 0.583333 0.291767 0.608449 1 S S128 1 0.666764 0.416262 0.608728 1 S S129 1 0.749752 0.540981 0.609887 1 S S130 1 0.832416 0.666173 0.611635 1 S S131 1 0.912936 0.792829 0.617009 1 S S132 1 -0.000657 0.918046 0.613721 1 S S133 1 0.583335 0.042249 0.610152 1 S S134 1 0.666809 0.166903 0.608879 1 S S135 1 0.749868 0.291588 0.608283 1 S S136 1 0.833254 0.416371 0.608930 1 S S137 1 0.916329 0.540948 0.610112 1 S S138 1 -0.000573 0.665150 0.613053 1 S S139 1 0.749785 0.042129 0.610077 1 S S140 1 0.833320 0.167175 0.608815 1 S S141 1 0.916800 0.291698 0.608305 1 S S142 1 -0.000129 0.416463 0.608785 1 S S143 1 0.916724 0.042383 0.609935 1 S S144 1 -0.000136 0.166942 0.608695 1