21 atoms Coords 1 43.906773 7.433719 957.029221 2 44.610298 8.849214 956.078192 3 42.143377 7.185976 956.560232 4 44.868832 5.900295 956.656228 5 44.010250 7.798553 958.827816 6 43.774496 10.082515 956.295812 7 45.097716 8.798854 959.060283 8 45.738626 6.120732 955.444972 9 41.259243 7.615420 957.696840 10 44.417618 10.963929 956.281399 11 43.269068 10.018341 957.259780 12 43.032483 10.162980 955.501373 13 44.826204 9.745941 958.592722 14 46.026005 8.431500 958.623482 15 45.234032 8.948001 960.131218 16 45.119303 6.427113 954.602193 17 46.257274 5.192455 955.195049 18 46.472101 6.898484 955.658660 19 41.182942 8.702411 957.706476 20 41.686357 7.272893 958.639641 21 40.266671 7.182869 957.569503 Types 1 4 2 3 3 3 4 3 5 3 6 1 7 1 8 1 9 1 10 2 11 2 12 2 13 2 14 2 15 2 16 2 17 2 18 2 19 2 20 2 21 2 Charges 1 0.00000000 2 0.00000000 3 0.00000000 4 0.00000000 5 0.00000000 6 0.00000000 7 0.00000000 8 0.00000000 9 0.00000000 10 0.00000000 11 0.00000000 12 0.00000000 13 0.00000000 14 0.00000000 15 0.00000000 16 0.00000000 17 0.00000000 18 0.00000000 19 0.00000000 20 0.00000000 21 0.00000000