# X Y Z CHARGE MIN DIST ATOMIC VOL -------------------------------------------------------------------------------- 1 8.676200 1.669734 0.000000 10.994990 1.305160 35.863248 2 2.892064 1.669734 0.000000 11.009525 1.305161 35.998693 3 5.784136 1.669734 0.000000 11.047730 1.305158 36.442277 4 10.122236 4.174342 0.000000 10.983083 1.305156 35.772499 5 4.338100 4.174342 0.000000 11.001515 1.305158 35.692586 6 7.230172 4.174342 0.000000 11.055735 1.305155 37.175037 7 11.568268 6.678943 0.000000 11.005978 1.305158 36.078606 8 5.784132 6.678943 0.000000 11.026061 1.305160 36.522190 9 8.676204 6.678943 0.000000 11.032815 1.305156 36.656281 10 0.000000 0.000000 2.361358 10.975099 1.280316 17.185997 11 2.892064 0.000000 2.361358 10.983919 1.280315 17.137236 12 5.784136 0.000000 2.361358 10.952990 1.280318 16.971316 13 1.446032 2.504601 2.361358 11.004725 1.280315 17.289612 14 4.338096 2.504601 2.361358 11.027329 1.264861 17.320765 15 7.230168 2.504601 2.361358 10.975591 1.280316 17.081026 16 2.892068 5.009209 2.361358 10.976001 1.280318 17.131818 17 5.784132 5.009209 2.361358 10.980024 1.280316 17.106084 18 8.676204 5.009209 2.361358 10.965193 1.280319 16.957771 19 1.422342 0.784757 4.776567 10.993008 1.292292 17.518515 20 4.325528 0.794405 4.729408 10.999075 1.296533 17.276745 21 7.224680 0.766514 4.778497 10.993255 1.297757 17.523256 22 2.884199 3.281484 4.759796 10.993220 1.284578 17.349886 23 5.750585 3.279072 4.710536 11.001438 1.265716 17.290290 24 8.664036 3.281672 4.718471 11.000494 1.283273 17.314670 25 4.320691 5.791998 4.786732 10.986833 1.301146 17.475850 26 7.207528 5.799053 4.714139 10.990820 1.277724 17.183288 27 10.114189 5.783552 4.731145 11.016835 1.295076 17.475173 28 8.624577 1.573948 7.249163 11.030097 1.284886 25.538918 29 2.851429 1.551384 7.211654 10.976588 1.313123 28.027728 30 5.746881 1.559611 7.165525 11.036309 1.287862 22.366785 31 10.106177 4.003223 7.120683 11.036737 1.241668 19.777745 32 4.300476 4.060380 7.234901 11.012531 1.303591 23.151692 33 7.162225 4.093712 7.013113 11.019407 1.252817 16.961834 34 11.514649 6.558557 7.224307 11.034104 1.263801 25.446138 35 5.739662 6.592542 7.209896 11.035044 1.310206 23.883097 36 8.631626 6.627293 7.059542 11.058012 1.249780 19.053112 37 5.971941 3.233658 9.219249 10.799766 0.859430 27.273297 38 8.458041 3.515975 9.234561 10.868316 1.103480 37.121536 39 7.373785 5.780171 9.232095 10.756113 0.819016 24.843405 40 9.840043 5.589133 9.124417 10.896271 1.088551 43.897195 41 7.006895 5.121916 10.964758 3.636299 0.320358 16.428179 42 6.105342 3.962986 11.011874 3.306439 0.241058 13.578407 43 7.507542 5.537317 12.146596 7.089247 0.643443 47.886741 44 7.109643 5.013439 12.881917 0.391642 0.061071 10.887783 45 5.461473 3.583779 11.992532 7.037815 0.672625 57.860267 -------------------------------------------------------------------------------- VACUUM CHARGE: 0.0060 VACUUM VOLUME: 277.2826 NUMBER OF ELECTRONS: 461.0000