# X Y Z CHARGE MIN DIST ATOMIC VOL -------------------------------------------------------------------------------- 1 7.228775 11.585496 6.914613 4.043039 0.624386 51.055081 2 8.467120 12.299327 6.963804 3.997275 0.604839 49.697880 3 1.075427 0.905049 7.009271 3.993497 0.608789 49.966395 4 2.320410 1.619533 7.049646 3.924599 0.623529 45.335963 5 2.299036 3.039118 7.058272 4.173324 0.644167 43.220408 6 3.535360 3.762345 7.067753 4.019311 0.610924 39.236287 7 3.502862 5.179456 7.007352 4.054805 0.608969 41.141004 8 4.728958 5.900144 6.955254 3.968239 0.635987 39.915715 9 4.734405 7.316781 6.883339 4.037449 0.610769 42.420382 10 5.967118 8.027573 6.862268 3.983787 0.626568 40.474270 11 5.981653 9.445364 6.856302 3.993048 0.601589 42.798732 12 7.219154 10.161963 6.883985 4.055600 0.636079 48.347855 13 9.706019 11.596149 6.970207 3.997424 0.617408 49.941282 14 10.948508 12.313620 7.008549 3.921527 0.624324 42.534356 15 3.584532 0.931584 7.056600 3.989689 0.643567 35.433752 16 4.837752 1.653311 7.101459 4.089305 0.625685 33.640526 17 4.814506 3.103110 7.127926 3.370301 0.392681 24.400634 18 5.945263 5.179623 7.027682 3.546457 0.441200 27.662551 19 7.209362 5.906580 6.984761 3.493530 0.448987 32.604549 20 7.199334 7.321024 6.899090 4.059960 0.610357 38.338570 21 8.434415 8.028407 6.928540 3.969003 0.626697 34.984480 22 8.450097 9.455414 6.912371 4.042345 0.633569 41.575651 23 9.688338 10.165860 6.948946 3.938349 0.596033 46.014563 24 12.165234 11.581753 6.990043 4.050252 0.647396 38.265163 25 13.407975 12.284944 6.994071 4.020514 0.603015 36.657937 26 6.076741 0.902703 7.062224 3.370916 0.399848 24.738140 27 9.587870 5.863662 7.113087 3.546353 0.434382 23.776675 28 9.646197 7.294463 7.006345 4.050072 0.640290 36.275448 29 10.889833 8.002051 7.009309 4.045198 0.613790 39.370959 30 10.908410 9.434711 6.974178 3.984799 0.613231 42.273292 31 12.145141 10.147132 6.973893 4.163577 0.636959 46.312330 32 14.616945 11.540771 6.938382 3.880626 0.621584 34.629036 33 15.853106 12.231515 6.925481 3.887626 0.616722 36.249508 34 8.437656 0.819983 7.026922 3.465828 0.430521 27.246118 35 9.679849 1.540762 7.113144 3.920884 0.607686 30.335833 36 10.858061 3.696136 7.256005 3.939530 0.628415 25.197623 37 10.837309 5.130821 7.200772 4.078602 0.630917 27.204172 38 12.082314 5.846908 7.117666 3.964836 0.622038 34.546798 39 12.110756 7.277427 7.045713 4.101635 0.628758 37.516191 40 13.350654 7.988848 7.001101 3.943431 0.602015 46.486465 41 13.364990 9.415060 6.964868 3.950072 0.632284 44.731321 42 14.603697 10.119007 6.928445 4.137826 0.615325 41.600487 43 17.090155 11.540976 6.882104 4.136308 0.616826 39.880944 44 18.322816 12.260216 6.890217 4.016146 0.618822 40.363056 45 10.918534 0.859209 6.983165 4.112277 0.619390 38.063984 46 12.144275 1.586102 7.033629 4.051437 0.623585 38.656207 47 12.117135 3.008007 7.118635 4.029910 0.643129 36.248956 48 13.355243 3.726350 7.088140 4.008944 0.611568 42.308340 49 13.337984 5.147011 7.096462 4.018187 0.618957 39.810296 50 14.581191 5.860111 7.044041 4.005299 0.602984 48.182551 51 14.589739 7.282888 6.999030 4.040546 0.625522 51.088197 52 15.827499 7.994988 6.941935 4.154176 0.613812 51.774524 53 15.837246 9.416252 6.906063 3.843283 0.626850 44.561602 54 17.076767 10.126429 6.871502 3.999996 0.615905 42.824948 55 19.558155 11.567050 6.874333 3.808025 0.602159 45.594267 56 20.792185 12.287482 6.916475 4.030174 0.649741 49.019832 57 13.389139 0.888692 6.984153 3.836354 0.601156 46.681573 58 14.628527 1.604048 7.018049 4.032502 0.653258 49.042737 59 14.608552 3.025697 7.052002 3.827965 0.613165 45.425928 60 15.847600 3.738079 7.049570 4.044682 0.638741 48.641483 61 15.827343 5.160164 7.031691 3.863487 0.623127 48.419054 62 17.061551 5.876750 6.988504 3.956745 0.622493 48.164062 63 17.065347 7.294707 6.933974 3.850940 0.624095 48.185587 64 18.302389 8.010794 6.882332 3.995401 0.618689 46.154754 65 18.313187 9.429340 6.858050 3.796646 0.612378 50.451268 66 19.548179 10.145465 6.851723 4.021490 0.606379 48.540479 67 9.673706 2.917301 7.393318 4.129742 0.585123 19.687135 68 7.290928 1.528366 7.082003 6.219348 0.780484 39.314662 69 5.973379 3.837143 7.163589 6.185559 0.787713 29.884077 70 8.373275 5.219092 7.113980 6.132066 0.762498 36.229638 71 8.031018 3.470101 8.135135 6.656915 0.747073 9.588437 72 8.631791 4.373740 9.439941 6.526885 0.717986 398.953491 73 7.542147 2.398304 9.367133 6.504125 0.735645 369.234441 -------------------------------------------------------------------------------- VACUUM CHARGE: 0.0000 VACUUM VOLUME: 0.0000 NUMBER OF ELECTRONS: 303.0000