# X Y Z CHARGE MIN DIST ATOMIC VOL -------------------------------------------------------------------------------- 1 -6.404189 12.092302 6.929832 4.044675 0.608709 50.689978 2 -6.403064 13.522783 6.992779 4.031520 0.602318 49.876706 3 -0.230903 1.424469 7.059165 4.022496 0.628100 49.893264 4 -0.228668 2.859488 7.107843 4.066748 0.605004 48.606159 5 -1.468973 3.552436 7.112517 4.007594 0.602692 45.688923 6 -1.476345 4.986994 7.129617 3.912787 0.619851 38.578384 7 -2.723304 5.662111 7.035776 4.115914 0.623950 37.865840 8 -2.733643 7.084529 6.962892 4.059708 0.616906 39.975048 9 -3.958392 7.796347 6.856397 4.014889 0.620171 42.321862 10 -3.960597 9.218957 6.831355 3.836944 0.614448 38.900989 11 -5.180558 9.942145 6.832647 4.187740 0.622497 45.526379 12 -5.178249 11.371627 6.870153 4.038683 0.630140 45.290428 13 -5.175273 14.243638 6.986395 4.022319 0.609859 48.267825 14 -5.176983 15.679567 7.040773 4.026902 0.606570 44.234858 15 0.997539 3.609006 7.113239 3.889029 0.613233 36.279864 16 0.998805 5.058625 7.176433 3.916483 0.607880 30.155628 17 -0.266213 5.765021 7.227277 3.630062 0.408465 24.824793 18 -1.510019 7.786682 7.068171 3.506601 0.454245 27.443986 19 -1.506422 9.234007 6.959415 3.579078 0.487163 31.233551 20 -2.734635 9.932416 6.863047 3.998603 0.628403 38.315941 21 -2.722053 11.355308 6.887196 3.862932 0.614697 36.383903 22 -3.949163 12.084624 6.886987 4.043677 0.616963 40.379338 23 -3.944663 13.511798 6.938933 3.934209 0.616068 46.111151 24 -3.934709 16.369311 7.014876 4.029850 0.605015 38.361751 25 -3.925554 17.799908 7.039994 3.890035 0.612639 33.557736 26 2.264888 5.747946 7.118806 3.569003 0.424152 31.428934 27 -0.266827 11.254065 7.055042 3.385009 0.394580 25.769701 28 -1.476693 12.032656 6.964241 4.013789 0.608678 35.041329 29 -1.468344 13.464240 6.978472 4.035757 0.646144 39.260848 30 -2.700309 14.201452 6.958332 4.154937 0.636538 45.979239 31 -2.701700 15.631933 6.975432 4.003686 0.617439 45.362455 32 -2.677033 18.478114 6.981037 4.138957 0.631536 35.015940 33 -2.662549 19.901250 6.978757 4.025227 0.614199 34.156030 34 3.519914 7.786912 7.075448 3.455074 0.473627 32.427379 35 3.514149 9.220662 7.165717 3.486188 0.451756 26.570278 36 2.256777 11.262641 7.268849 3.436108 0.403399 22.540899 37 0.998960 11.958409 7.170429 4.068363 0.624129 31.798729 38 0.999079 13.407632 7.098609 3.979941 0.641295 34.964334 39 -0.226632 14.155060 7.018315 3.928714 0.623041 40.906433 40 -0.228423 15.589746 6.979650 4.001537 0.612713 47.162029 41 -1.458501 16.321356 6.959776 4.027447 0.607599 47.849185 42 -1.454956 17.751440 6.939541 3.936154 0.600849 41.951792 43 -1.440480 20.614350 6.913587 4.080523 0.631756 38.724094 44 -1.445068 22.037652 6.935019 4.047902 0.614359 40.536363 45 4.731933 9.931621 7.049684 4.039340 0.632114 38.743964 46 4.721010 11.354180 7.100889 4.042057 0.613523 37.013105 47 3.471704 12.031105 7.170258 4.027141 0.610223 37.642860 48 3.463415 13.463637 7.123404 4.152110 0.623826 43.302094 49 2.223820 14.156483 7.099388 3.928034 0.621338 43.810699 50 2.227143 15.592361 7.037904 3.859516 0.601816 48.964363 51 1.000574 16.311460 6.978130 3.987806 0.602442 50.244569 52 1.000492 17.742005 6.919287 4.065530 0.620544 50.736616 53 -0.225108 18.463322 6.898292 4.069783 0.646968 46.716620 54 -0.221800 19.891200 6.870343 4.009148 0.604083 45.581848 55 -0.226581 22.761725 6.896468 3.966031 0.621661 49.205281 56 -0.229134 24.189014 6.951093 3.951632 0.626817 49.520710 57 5.943205 12.081624 7.041628 3.868651 0.619008 48.481699 58 5.940200 13.511721 7.072959 3.929901 0.633847 47.912657 59 4.697534 14.201580 7.097868 4.027304 0.636379 48.858392 60 4.699909 15.633586 7.086278 3.836808 0.619628 48.166821 61 3.457058 16.323689 7.043110 4.161583 0.650293 51.946175 62 3.453935 17.751632 6.991164 4.000475 0.600527 48.982301 63 2.225907 18.463411 6.911573 3.848971 0.595832 48.160198 64 2.223938 19.892277 6.851761 3.803516 0.604668 45.586264 65 0.999908 20.612312 6.836219 4.014497 0.608815 50.069331 66 0.997258 22.041383 6.839620 3.816665 0.617456 47.418678 67 2.333155 9.882230 7.395142 6.149324 0.774348 19.768269 68 -0.323955 9.889563 7.040621 6.155514 0.780839 46.462180 69 2.327530 7.125896 7.175882 6.001426 0.776657 35.828108 70 -0.333191 7.144124 7.292409 6.169376 0.764260 23.493809 71 1.008811 8.609626 8.079332 6.534045 0.736018 9.198221 72 0.343109 9.409932 9.368919 6.571717 0.706151 424.675725 73 1.921098 7.522665 9.083254 6.568302 0.756488 312.429058 -------------------------------------------------------------------------------- VACUUM CHARGE: 0.0000 VACUUM VOLUME: 0.0000 NUMBER OF ELECTRONS: 304.0000