# 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 0.083437 0.802381 0.392889 1 W W2 1 0.003640 0.748903 0.505386 1 W W3 1 0.083309 0.876448 0.510234 1 W W4 1 -0.000086 0.500127 0.500610 1 W W5 1 0.083338 0.626189 0.503296 1 W W6 1 0.163033 0.748877 0.505401 1 W W7 1 0.248071 0.874514 0.502717 1 W W8 1 0.000012 0.250188 0.499763 1 W W9 1 0.083333 0.375265 0.500073 1 W W10 1 0.166752 0.500126 0.500612 1 W W11 1 0.249447 0.625254 0.500265 1 W W12 1 0.331965 0.749914 0.499011 1 W W13 1 0.416296 0.874518 0.498608 1 W W14 1 0.000073 -0.000037 0.502203 1 W W15 1 0.083333 0.125308 0.500499 1 W W16 1 0.166654 0.250188 0.499763 1 W W17 1 0.249947 0.375115 0.499713 1 W W18 1 0.333303 0.500139 0.499282 1 W W19 1 0.416500 0.624934 0.498292 1 W W20 1 0.499600 0.749750 0.497382 1 W W21 1 0.583333 0.874594 0.497632 1 W W22 1 0.166586 -0.000041 0.502195 1 W W23 1 0.249900 0.125035 0.499871 1 W W24 1 0.333284 0.250022 0.499412 1 W W25 1 0.416663 0.374964 0.499253 1 W W26 1 0.499946 0.499962 0.498730 1 W W27 1 0.583333 0.624892 0.497758 1 W W28 1 0.667066 0.749750 0.497382 1 W W29 1 0.750369 0.874520 0.498611 1 W W30 1 0.332993 -0.000167 0.500037 1 W W31 1 0.416596 0.124734 0.499200 1 W W32 1 0.499938 0.249821 0.499105 1 W W33 1 0.583333 0.374929 0.499119 1 W W34 1 0.666721 0.499963 0.498729 1 W W35 1 0.750167 0.624934 0.498291 1 W W36 1 0.834701 0.749916 0.499010 1 W W37 1 0.918592 0.874522 0.502726 1 W W38 1 0.499834 -0.000436 0.498588 1 W W39 1 0.583333 0.124702 0.498871 1 W W40 1 0.666729 0.249822 0.499105 1 W W41 1 0.750004 0.374965 0.499253 1 W W42 1 0.833365 0.500141 0.499280 1 W W43 1 0.917222 0.625259 0.500256 1 W W44 1 0.666831 -0.000435 0.498589 1 W W45 1 0.750070 0.124734 0.499201 1 W W46 1 0.833382 0.250022 0.499413 1 W W47 1 0.916720 0.375115 0.499712 1 W W48 1 0.833670 -0.000166 0.500042 1 W W49 1 0.916764 0.125037 0.499873 1 S S50 1 0.164709 0.915056 0.392979 1 S S51 1 0.083333 0.542912 0.391114 1 S S52 1 0.164479 0.667773 0.391404 1 S S53 1 0.244518 0.791721 0.391610 1 S S54 1 0.331265 0.915916 0.390164 1 S S55 1 0.083333 0.291991 0.389087 1 S S56 1 0.166491 0.417057 0.389366 1 S S57 1 0.249369 0.541943 0.389325 1 S S58 1 0.332284 0.666674 0.388413 1 S S59 1 0.415195 0.791487 0.387515 1 S S60 1 0.499452 0.916387 0.387477 1 S S61 1 0.083330 0.041386 0.391039 1 S S62 1 0.166492 0.166692 0.389222 1 S S63 1 0.249862 0.291787 0.388823 1 S S64 1 0.333145 0.416674 0.388691 1 S S65 1 0.416395 0.541453 0.387900 1 S S66 1 0.499675 0.666331 0.386935 1 S S67 1 0.583333 0.791345 0.386684 1 S S68 1 0.667213 0.916387 0.387478 1 S S69 1 0.249256 0.041191 0.389898 1 S S70 1 0.333098 0.166543 0.388766 1 S S71 1 0.416533 0.291589 0.388514 1 S S72 1 0.499940 0.416452 0.388304 1 S S73 1 0.583333 0.541261 0.387636 1 S S74 1 0.666992 0.666331 0.386935 1 S S75 1 0.751470 0.791488 0.387517 1 S S76 1 0.835399 0.915918 0.390168 1 S S77 1 0.416049 0.041272 0.388520 1 S S78 1 0.499864 0.166438 0.388332 1 S S79 1 0.583333 0.291506 0.388429 1 S S80 1 0.666727 0.416452 0.388304 1 S S81 1 0.750271 0.541453 0.387900 1 S S82 1 0.834382 0.666676 0.388410 1 S S83 1 0.922141 0.791731 0.391617 1 S S84 1 0.001938 0.915071 0.392984 1 S S85 1 0.583333 0.041369 0.388014 1 S S86 1 0.666803 0.166438 0.388332 1 S S87 1 0.750134 0.291590 0.388514 1 S S88 1 0.833522 0.416674 0.388691 1 S S89 1 0.917299 0.541945 0.389322 1 S S90 1 0.002196 0.667785 0.391406 1 S S91 1 0.750617 0.041273 0.388521 1 S S92 1 0.833567 0.166543 0.388767 1 S S93 1 0.916805 0.291787 0.388823 1 S S94 1 0.000175 0.417056 0.389366 1 S S95 1 0.917406 0.041194 0.389901 1 S S96 1 0.000173 0.166692 0.389222 1 S S97 1 0.083333 0.791749 0.618367 1 S S98 1 0.168468 0.918179 0.616957 1 S S99 1 0.083332 0.541262 0.611977 1 S S100 1 0.167831 0.666277 0.614784 1 S S101 1 0.249561 0.790591 0.612766 1 S S102 1 0.333812 0.916244 0.610470 1 S S103 1 0.083333 0.291815 0.610596 1 S S104 1 0.166824 0.416606 0.610949 1 S S105 1 0.250481 0.541626 0.610795 1 S S106 1 0.333740 0.666789 0.609607 1 S S107 1 0.416453 0.791102 0.608830 1 S S108 1 0.500168 0.916019 0.608892 1 S S109 1 0.083335 0.042514 0.612204 1 S S110 1 0.166837 0.167045 0.610818 1 S S111 1 0.250112 0.291734 0.610402 1 S S112 1 0.333519 0.416782 0.610102 1 S S113 1 0.416873 0.541903 0.609558 1 S S114 1 0.500068 0.666683 0.608480 1 S S115 1 0.583333 0.791168 0.607962 1 S S116 1 0.666496 0.916019 0.608893 1 S S117 1 0.250552 0.042188 0.611414 1 S S118 1 0.333547 0.166683 0.610148 1 S S119 1 0.416756 0.291595 0.610026 1 S S120 1 0.500044 0.416737 0.609822 1 S S121 1 0.583333 0.541867 0.609155 1 S S122 1 0.666599 0.666683 0.608480 1 S S123 1 0.750212 0.791102 0.608831 1 S S124 1 0.832846 0.916246 0.610480 1 S S125 1 0.416986 0.041368 0.609982 1 S S126 1 0.500085 0.166387 0.609749 1 S S127 1 0.583333 0.291488 0.609781 1 S S128 1 0.666623 0.416737 0.609822 1 S S129 1 0.749794 0.541903 0.609557 1 S S130 1 0.832929 0.666789 0.609604 1 S S131 1 0.917109 0.790586 0.612765 1 S S132 1 -0.001812 0.918188 0.616977 1 S S133 1 0.583332 0.041157 0.609261 1 S S134 1 0.666580 0.166387 0.609750 1 S S135 1 0.749910 0.291596 0.610026 1 S S136 1 0.833148 0.416783 0.610101 1 S S137 1 0.916185 0.541632 0.610791 1 S S138 1 -0.001162 0.666294 0.614764 1 S S139 1 0.749677 0.041369 0.609985 1 S S140 1 0.833117 0.166684 0.610149 1 S S141 1 0.916554 0.291734 0.610402 1 S S142 1 -0.000158 0.416607 0.610949 1 S S143 1 0.916109 0.042193 0.611420 1 S S144 1 -0.000171 0.167046 0.610819 1