# X Y Z CHARGE MIN DIST ATOMIC VOL -------------------------------------------------------------------------------- 1 8.315576 1.600332 0.000000 10.056636 1.248622 32.378294 2 2.771856 1.600332 0.000000 10.080191 1.248623 32.734951 3 5.543720 1.600332 0.000000 10.077394 1.248621 32.524865 4 9.701508 4.000837 0.000000 10.052066 1.248619 32.289740 5 4.157788 4.000837 0.000000 10.037236 1.248621 32.312947 6 6.929652 4.000837 0.000000 9.999198 1.248618 31.963007 7 11.087436 6.401334 0.000000 10.013600 1.248621 31.977054 8 5.543716 6.401334 0.000000 10.028916 1.248622 32.305619 9 8.315580 6.401334 0.000000 10.003692 1.248619 32.080875 10 0.000000 0.000000 2.263219 9.910527 1.241849 14.986954 11 2.771856 0.000000 2.263219 9.947537 1.241848 15.118868 12 5.543720 0.000000 2.263219 9.988971 1.241850 15.286815 13 9.701504 2.400498 2.263219 9.966941 1.241848 15.201315 14 4.157784 2.400498 2.263219 9.896672 1.241847 14.954586 15 6.929648 2.400498 2.263219 9.963778 1.241849 15.185436 16 11.087436 4.801002 2.263219 9.961676 1.241850 15.173833 17 5.543716 4.801002 2.263219 9.983462 1.241849 15.264218 18 8.315580 4.801002 2.263219 10.007185 1.241852 15.339336 19 1.391641 0.804861 4.575701 10.030386 1.255380 15.636144 20 4.152587 0.801592 4.589449 9.964552 1.251120 15.431554 21 6.925544 0.801383 4.572143 10.032607 1.259748 15.630037 22 2.770496 3.194996 4.586649 9.996673 1.250764 15.543926 23 5.541650 3.198589 4.578775 9.986419 1.258638 15.461480 24 8.314308 3.201736 4.570438 10.007638 1.256473 15.508505 25 4.155647 5.596034 4.566354 10.044471 1.253981 15.647748 26 6.933020 5.601514 4.570501 9.973594 1.253352 15.386362 27 9.696668 5.601788 4.573638 10.013656 1.252948 15.543926 28 8.315272 1.599734 6.909363 10.129301 1.257747 16.056927 29 2.780342 1.603061 6.987406 10.146450 1.248244 16.459388 30 5.531883 1.604415 6.936416 10.156585 1.244643 16.249913 31 9.704385 3.998690 6.917384 10.143191 1.253892 16.112502 32 4.154624 3.991280 6.934879 10.125346 1.246599 16.103341 33 6.927752 3.998525 6.915595 10.185096 1.258715 16.306099 34 11.086471 6.397791 6.901637 10.148501 1.254504 16.102731 35 5.541762 6.403509 6.888226 10.150139 1.257592 16.072806 36 8.315094 6.406800 6.939806 10.153776 1.255978 16.262127 37 4.158333 7.188977 8.999589 10.851367 1.041781 29.280746 38 6.875164 7.123688 9.024558 10.790354 1.032292 21.218693 39 9.752595 7.190172 9.008558 10.819427 1.026507 24.116537 40 9.639599 2.423478 9.016684 10.818283 1.029029 24.556252 41 4.226720 2.456655 9.122833 10.772308 0.934275 14.069049 42 6.947173 2.388723 9.009652 10.842152 1.032149 25.262850 43 11.078476 4.818408 9.007821 10.836992 1.025771 26.218008 44 5.555279 4.840301 8.991210 10.840507 1.029873 23.561397 45 8.312266 4.783236 9.012179 10.853126 1.041154 29.576332 46 3.654463 1.467061 11.680120 6.939488 0.606778 49.248083 47 4.203104 2.356770 11.057604 3.364503 0.282252 14.172870 48 4.720553 3.179664 11.613635 0.903274 0.235787 23.130842 -------------------------------------------------------------------------------- VACUUM CHARGE: 0.0042 VACUUM VOLUME: 243.7450 NUMBER OF ELECTRONS: 470.0000