# X Y Z CHARGE MIN DIST ATOMIC VOL -------------------------------------------------------------------------------- 1 8.654987 1.665651 0.000000 11.027816 1.302918 34.864811 2 2.884993 1.665651 0.000000 11.005693 1.302920 35.200730 3 5.769994 1.665651 0.000000 11.053433 1.302916 35.344791 4 10.097488 4.164136 0.000000 11.064540 1.302915 35.375084 5 4.327494 4.164136 0.000000 11.025385 1.302916 35.011565 6 7.212495 4.164136 0.000000 11.014327 1.302913 35.057342 7 11.539985 6.662613 0.000000 10.996831 1.302916 34.676993 8 5.769990 6.662613 0.000000 11.055421 1.302918 35.182554 9 8.654992 6.662613 0.000000 11.034622 1.302915 35.020990 10 0.000000 0.000000 2.355585 10.902216 1.275719 16.882079 11 2.884993 0.000000 2.355585 10.967985 1.275717 17.186357 12 5.769994 0.000000 2.355585 10.959640 1.275720 17.133176 13 10.097484 2.498477 2.355585 10.995967 1.275717 17.331092 14 4.327489 2.498477 2.355585 10.997478 1.275716 17.376195 15 7.212491 2.498477 2.355585 10.980384 1.275719 17.253676 16 11.539984 4.996962 2.355585 10.984921 1.275720 17.265120 17 5.769990 4.996962 2.355585 10.955751 1.275719 17.124425 18 8.654992 4.996962 2.355585 10.925140 1.275721 16.991808 19 1.455977 0.840464 4.771493 11.029249 1.318881 17.598345 20 4.326987 0.836229 4.802448 10.968624 1.305040 17.432069 21 7.196721 0.841505 4.772779 11.022641 1.306899 17.572764 22 2.887763 3.329009 4.802470 10.994406 1.304970 17.565359 23 5.766424 3.329122 4.802448 10.996458 1.304055 17.565359 24 8.654888 3.332809 4.782226 10.983804 1.306288 17.355999 25 4.327260 5.811828 4.772650 10.998450 1.306949 17.445533 26 7.213798 5.828791 4.782247 11.008908 1.306235 17.485251 27 10.095108 5.828214 4.782290 11.028695 1.295911 17.583535 28 8.651928 1.656604 7.155484 11.110074 1.276752 17.429376 29 2.881622 1.663725 7.294898 11.150210 1.298692 18.263450 30 5.765849 1.666251 7.297361 11.184331 1.305431 18.289704 31 10.106411 4.158515 7.221635 11.117048 1.284548 17.728943 32 4.325988 4.160838 7.297233 11.156350 1.305339 18.152375 33 7.204256 4.159279 7.219878 11.150839 1.295286 18.006967 34 11.546389 6.666616 7.154712 11.100069 1.301052 17.374849 35 5.760721 6.664727 7.155634 11.138284 1.276527 17.571418 36 8.654659 6.672575 7.221378 11.143317 1.284904 17.862906 37 0.000441 0.000045 9.271742 10.878493 1.059866 31.474663 38 2.977216 0.137879 9.295113 10.864846 0.926743 28.301279 39 5.987273 0.131313 9.296377 10.851411 0.939067 28.728750 40 9.943862 2.508738 9.295091 10.863661 1.051288 28.255503 41 4.332102 2.499616 9.351131 10.700089 0.881712 14.801271 42 7.352161 2.510043 9.296334 10.858637 1.063276 29.294224 43 11.458628 5.120652 9.296227 10.876594 1.045487 28.952920 44 5.850581 5.112474 9.296163 10.858257 1.063589 29.291531 45 8.655502 4.997007 9.313107 10.879666 1.056856 31.741243 46 4.170799 2.434991 12.320842 6.835510 0.654018 55.714630 47 4.231445 2.458841 11.165896 3.298805 0.335654 16.856498 -------------------------------------------------------------------------------- VACUUM CHARGE: 0.0047 VACUUM VOLUME: 277.7323 NUMBER OF ELECTRONS: 505.0000