# X Y Z CHARGE MIN DIST ATOMIC VOL -------------------------------------------------------------------------------- 1 8.676200 1.669734 0.000000 10.991988 1.305160 35.966186 2 2.892064 1.669734 0.000000 11.039053 1.305161 36.630546 3 5.784136 1.669734 0.000000 10.995464 1.305158 36.474107 4 10.122236 4.174342 0.000000 11.013481 1.305156 35.902527 5 4.338100 4.174342 0.000000 11.013369 1.305158 36.243172 6 7.230172 4.174342 0.000000 11.052644 1.305155 36.864867 7 11.568268 6.678943 0.000000 11.038970 1.305158 36.694883 8 5.784132 6.678943 0.000000 11.012680 1.305160 36.280420 9 8.676204 6.678943 0.000000 11.007029 1.305156 35.726448 10 0.000000 0.000000 2.361358 10.986602 1.280316 17.269973 11 2.892064 0.000000 2.361358 11.000019 1.280315 17.275391 12 5.784136 0.000000 2.361358 10.957598 1.280318 17.005854 13 1.446032 2.504601 2.361358 10.978871 1.280315 17.121660 14 4.338096 2.504601 2.361358 11.025937 1.261628 17.263878 15 7.230168 2.504601 2.361358 10.973997 1.280316 17.060710 16 2.892068 5.009209 2.361358 10.980235 1.280318 17.150104 17 5.784132 5.009209 2.361358 10.964595 1.280316 17.018722 18 8.676204 5.009209 2.361358 10.960044 1.280319 16.934745 19 1.427847 0.776966 4.777918 10.983304 1.285534 17.481268 20 4.328626 0.793714 4.738994 11.006430 1.305916 17.335664 21 7.220117 0.774704 4.780298 10.980012 1.299245 17.453501 22 2.893422 3.283407 4.737429 11.006950 1.305914 17.339727 23 5.746911 3.275923 4.694388 11.009128 1.242344 17.258460 24 8.666153 3.286285 4.713646 11.005372 1.281357 17.269296 25 4.319624 5.793456 4.786346 10.996091 1.299426 17.577434 26 7.214347 5.791359 4.723682 10.990054 1.286895 17.183288 27 10.110567 5.793328 4.733526 11.004976 1.297903 17.360721 28 8.635300 1.551421 7.219782 11.026785 1.315420 25.039801 29 2.849073 1.569139 7.195849 10.985101 1.304217 28.002671 30 5.737580 1.566810 7.214121 11.026506 1.288411 22.506294 31 10.142638 4.042527 7.066083 11.039007 1.236574 19.223774 32 4.304844 4.064520 7.238032 11.021097 1.280583 23.230927 33 7.147631 4.041626 6.983518 11.055672 1.229309 16.805395 34 11.513361 6.569459 7.231963 11.041067 1.269473 25.548399 35 5.730973 6.581279 7.225701 11.037323 1.319235 25.411599 36 8.629661 6.647528 7.075068 11.041582 1.241642 19.309781 37 6.084498 3.368306 9.249723 10.844321 0.878317 22.099958 38 8.595130 3.454339 9.121029 10.957534 1.075920 43.035762 39 7.349978 5.550850 9.121972 10.939413 1.079913 44.198561 40 9.830968 5.599321 9.135526 10.973336 1.096303 53.822638 41 5.651356 2.928583 10.977261 3.483226 0.383144 27.060648 42 5.559145 2.708518 12.107672 6.547795 0.524212 59.813390 -------------------------------------------------------------------------------- VACUUM CHARGE: 0.0054 VACUUM VOLUME: 305.8040 NUMBER OF ELECTRONS: 450.0000