# generated using pymatgen data_BeW48S95 _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 BeW48S95 _chemical_formula_sum 'Be1 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 Be Be1 1 0.083333 0.852569 0.363182 1 W W2 1 0.002459 0.752046 0.508898 1 W W3 1 0.083333 0.873082 0.521505 1 W W4 1 0.000285 0.500795 0.499549 1 W W5 1 0.083333 0.627297 0.504264 1 W W6 1 0.164207 0.752047 0.508898 1 W W7 1 0.248812 0.872947 0.507095 1 W W8 1 0.000266 0.249661 0.497810 1 W W9 1 0.083333 0.375393 0.498001 1 W W10 1 0.166382 0.500795 0.499549 1 W W11 1 0.249556 0.625759 0.501276 1 W W12 1 0.332487 0.749442 0.502521 1 W W13 1 0.416440 0.874001 0.502049 1 W W14 1 0.001014 0.998532 0.503528 1 W W15 1 0.083333 0.124436 0.499814 1 W W16 1 0.166401 0.249661 0.497810 1 W W17 1 0.249825 0.375023 0.497178 1 W W18 1 0.332967 0.500375 0.497714 1 W W19 1 0.416391 0.624773 0.499058 1 W W20 1 0.499840 0.749340 0.500267 1 W W21 1 0.583333 0.874196 0.500618 1 W W22 1 0.165653 0.998532 0.503528 1 W W23 1 0.249568 0.124108 0.499149 1 W W24 1 0.332930 0.249590 0.496729 1 W W25 1 0.416228 0.374663 0.495720 1 W W26 1 0.500021 0.499696 0.496306 1 W W27 1 0.583333 0.624748 0.498144 1 W W28 1 0.666827 0.749340 0.500267 1 W W29 1 0.750227 0.874001 0.502049 1 W W30 1 0.332507 0.998949 0.501704 1 W W31 1 0.416171 0.123969 0.497972 1 W W32 1 0.499938 0.249175 0.495639 1 W W33 1 0.583333 0.374679 0.495002 1 W W34 1 0.666646 0.499696 0.496306 1 W W35 1 0.750276 0.624773 0.499058 1 W W36 1 0.834180 0.749443 0.502521 1 W W37 1 0.917855 0.872947 0.507095 1 W W38 1 0.499796 0.998891 0.499813 1 W W39 1 0.583333 0.124121 0.497322 1 W W40 1 0.666728 0.249176 0.495639 1 W W41 1 0.750438 0.374663 0.495720 1 W W42 1 0.833700 0.500375 0.497715 1 W W43 1 0.917111 0.625759 0.501276 1 W W44 1 0.666871 0.998891 0.499813 1 W W45 1 0.750495 0.123969 0.497973 1 W W46 1 0.833736 0.249590 0.496729 1 W W47 1 0.916842 0.375023 0.497178 1 W W48 1 0.834160 0.998949 0.501704 1 W W49 1 0.917098 0.124108 0.499149 1 S S50 1 0.164253 0.910733 0.396667 1 S S51 1 0.083333 0.544659 0.390743 1 S S52 1 0.164491 0.671004 0.394604 1 S S53 1 0.246105 0.791368 0.395461 1 S S54 1 0.331405 0.914579 0.393327 1 S S55 1 0.083333 0.291700 0.387245 1 S S56 1 0.166256 0.417810 0.387713 1 S S57 1 0.248885 0.543270 0.388851 1 S S58 1 0.332283 0.667271 0.390094 1 S S59 1 0.415414 0.791194 0.390944 1 S S60 1 0.499349 0.915250 0.390066 1 S S61 1 0.083333 0.039802 0.391587 1 S S62 1 0.166365 0.165515 0.388174 1 S S63 1 0.249313 0.291389 0.386604 1 S S64 1 0.332525 0.417198 0.386299 1 S S65 1 0.416017 0.542210 0.386979 1 S S66 1 0.499531 0.666837 0.388312 1 S S67 1 0.583333 0.791115 0.389637 1 S S68 1 0.667318 0.915250 0.390066 1 S S69 1 0.248632 0.039366 0.390866 1 S S70 1 0.332529 0.165250 0.387371 1 S S71 1 0.416068 0.290922 0.385504 1 S S72 1 0.499560 0.416590 0.385116 1 S S73 1 0.583333 0.542049 0.386207 1 S S74 1 0.667136 0.666837 0.388312 1 S S75 1 0.751253 0.791194 0.390945 1 S S76 1 0.835261 0.914579 0.393327 1 S S77 1 0.415543 0.039590 0.389207 1 S S78 1 0.499521 0.164971 0.386389 1 S S79 1 0.583333 0.290792 0.384923 1 S S80 1 0.667107 0.416590 0.385116 1 S S81 1 0.750650 0.542210 0.386979 1 S S82 1 0.834384 0.667272 0.390094 1 S S83 1 0.920562 0.791368 0.395461 1 S S84 1 0.002414 0.910733 0.396666 1 S S85 1 0.583333 0.039810 0.388388 1 S S86 1 0.667146 0.164971 0.386389 1 S S87 1 0.750599 0.290922 0.385504 1 S S88 1 0.834142 0.417198 0.386299 1 S S89 1 0.917782 0.543270 0.388851 1 S S90 1 0.002175 0.671004 0.394604 1 S S91 1 0.751124 0.039590 0.389208 1 S S92 1 0.834138 0.165250 0.387371 1 S S93 1 0.917354 0.291389 0.386605 1 S S94 1 0.000410 0.417810 0.387713 1 S S95 1 0.918035 0.039366 0.390866 1 S S96 1 0.000302 0.165515 0.388174 1 S S97 1 0.083333 0.789785 0.625923 1 S S98 1 0.168889 0.917933 0.621868 1 S S99 1 0.083333 0.541701 0.611495 1 S S100 1 0.167819 0.667223 0.615596 1 S S101 1 0.250298 0.789579 0.617855 1 S S102 1 0.334332 0.916272 0.614043 1 S S103 1 0.083333 0.291708 0.608398 1 S S104 1 0.166853 0.416540 0.608711 1 S S105 1 0.250306 0.541402 0.610136 1 S S106 1 0.333895 0.665622 0.611813 1 S S107 1 0.417035 0.790546 0.612418 1 S S108 1 0.500348 0.916135 0.611613 1 S S109 1 0.083333 0.042170 0.613150 1 S S110 1 0.166772 0.166797 0.609627 1 S S111 1 0.250069 0.291554 0.607704 1 S S112 1 0.333538 0.416371 0.607229 1 S S113 1 0.417030 0.540798 0.608204 1 S S114 1 0.500199 0.665588 0.609874 1 S S115 1 0.583333 0.790760 0.611101 1 S S116 1 0.666319 0.916135 0.611613 1 S S117 1 0.249734 0.041872 0.612051 1 S S118 1 0.333355 0.166602 0.608384 1 S S119 1 0.416808 0.291294 0.606255 1 S S120 1 0.500058 0.415963 0.605897 1 S S121 1 0.583333 0.540758 0.607396 1 S S122 1 0.666467 0.665588 0.609874 1 S S123 1 0.749632 0.790546 0.612418 1 S S124 1 0.832335 0.916272 0.614044 1 S S125 1 0.416782 0.041488 0.610372 1 S S126 1 0.499968 0.166371 0.607301 1 S S127 1 0.583333 0.291265 0.605554 1 S S128 1 0.666608 0.415963 0.605897 1 S S129 1 0.749637 0.540798 0.608204 1 S S130 1 0.832772 0.665623 0.611813 1 S S131 1 0.916369 0.789579 0.617855 1 S S132 1 0.997777 0.917933 0.621868 1 S S133 1 0.583333 0.041432 0.609440 1 S S134 1 0.666699 0.166371 0.607301 1 S S135 1 0.749858 0.291294 0.606255 1 S S136 1 0.833128 0.416371 0.607230 1 S S137 1 0.916361 0.541402 0.610136 1 S S138 1 0.998847 0.667223 0.615596 1 S S139 1 0.749885 0.041487 0.610372 1 S S140 1 0.833311 0.166602 0.608384 1 S S141 1 0.916597 0.291553 0.607705 1 S S142 1 0.999814 0.416540 0.608711 1 S S143 1 0.916933 0.041872 0.612051 1 S S144 1 0.999894 0.166797 0.609627 1