============ SYMMOL A PROGRAM FOR THE SYMMETRIZATION OF GROUPS OF ATOMS By Tullio Pilati and Alessandra Forni Version November 4th 2002 =================================================== INDWGH=1 ===> WEIGHTS AS ATOMIC MASS INDTOL=1 ===> TOLERANCE=CONSTANT CONSTANTS OF TOLERANCE= 0.500 0.500 CELL 1.00000 1.00000 1.00000 90.000 90.000 90.000 1.00000 ATOM GROUP INPUT COORDINATES AND THEIR S.U. C1 1 0.78545 -0.76826 -3.61427 0.00000 0.00000 0.00000 C2 1 1.18469 -1.96877 -3.02495 0.00000 0.00000 0.00000 C3 1 2.32894 -2.02567 -2.23371 0.00000 0.00000 0.00000 C4 1 3.10198 -0.90071 -1.90634 0.00000 0.00000 0.00000 C5 1 2.10068 -2.96807 -1.26489 0.00000 0.00000 0.00000 C6 1 -0.81899 2.83712 -2.33057 0.00000 0.00000 0.00000 C7 1 2.62427 -2.83311 0.00239 0.00000 0.00000 0.00000 C8 1 -2.08156 2.67486 -1.75424 0.00000 0.00000 0.00000 C9 1 2.93899 2.53449 0.09996 0.00000 0.00000 0.00000 C10 1 -0.58651 -0.53273 -3.71511 0.00000 0.00000 0.00000 C11 1 -1.09902 0.75364 -3.56945 0.00000 0.00000 0.00000 C12 1 1.61053 0.34111 -3.42340 0.00000 0.00000 0.00000 C13 1 1.06661 1.61499 -3.28191 0.00000 0.00000 0.00000 C14 1 -0.31329 1.86830 -3.23713 0.00000 0.00000 0.00000 C15 1 -1.50344 -1.44004 -3.19104 0.00000 0.00000 0.00000 C16 1 -2.33693 0.62983 -2.99405 0.00000 0.00000 0.00000 C17 1 2.74870 0.25119 -2.62647 0.00000 0.00000 0.00000 C18 1 -2.58493 -0.71537 -2.76200 0.00000 0.00000 0.00000 C19 1 1.88812 2.31029 -2.43307 0.00000 0.00000 0.00000 C20 1 0.24244 -2.85555 -2.51075 0.00000 0.00000 0.00000 C21 1 -1.13441 -2.58568 -2.46882 0.00000 0.00000 0.00000 C22 1 2.91960 1.47398 -2.03114 0.00000 0.00000 0.00000 C23 1 -2.81708 1.57860 -2.11788 0.00000 0.00000 0.00000 C24 1 1.38493 3.24989 -1.55996 0.00000 0.00000 0.00000 C25 1 0.04561 3.52091 -1.47180 0.00000 0.00000 0.00000 C26 1 -3.31087 -1.09983 -1.65585 0.00000 0.00000 0.00000 C27 1 0.82120 -3.47697 -1.43477 0.00000 0.00000 0.00000 C28 1 -1.88940 -2.96908 -1.32901 0.00000 0.00000 0.00000 C29 1 -3.55193 1.18596 -1.02399 0.00000 0.00000 0.00000 C30 1 3.43873 1.58473 -0.75968 0.00000 0.00000 0.00000 C31 1 -2.98059 -2.20172 -0.91303 0.00000 0.00000 0.00000 C32 1 3.63315 -0.77256 -0.59576 0.00000 0.00000 0.00000 C33 1 -3.79726 -0.14476 -0.79444 0.00000 0.00000 0.00000 C34 1 1.91861 3.36179 -0.29764 0.00000 0.00000 0.00000 C35 1 -2.37332 2.96023 -0.41170 0.00000 0.00000 0.00000 C36 1 0.07669 -3.84638 -0.33586 0.00000 0.00000 0.00000 C37 1 -0.24615 3.80629 -0.12927 0.00000 0.00000 0.00000 C38 1 3.78492 0.48917 -0.01475 0.00000 0.00000 0.00000 C39 1 -1.26572 -3.59209 -0.24482 0.00000 0.00000 0.00000 C40 1 -3.28264 2.03397 0.02440 0.00000 0.00000 0.00000 C41 1 3.37262 -1.74726 0.37103 0.00000 0.00000 0.00000 C42 1 0.91938 3.70527 0.58232 0.00000 0.00000 0.00000 C43 1 -1.43549 3.44014 0.50632 0.00000 0.00000 0.00000 C44 1 -3.27235 -1.91634 0.42951 0.00000 0.00000 0.00000 C45 1 -3.77643 -0.64446 0.48643 0.00000 0.00000 0.00000 C46 1 0.61294 -3.72045 0.92404 0.00000 0.00000 0.00000 C47 1 1.87865 -3.21703 1.09209 0.00000 0.00000 0.00000 C48 1 3.49316 0.77455 1.32779 0.00000 0.00000 0.00000 C49 1 2.97317 2.04010 1.38260 0.00000 0.00000 0.00000 C50 1 -1.55748 -3.30672 1.09772 0.00000 0.00000 0.00000 C51 1 -3.27284 1.54527 1.31260 0.00000 0.00000 0.00000 C52 1 -3.52084 0.20007 1.54465 0.00000 0.00000 0.00000 C53 1 -2.50591 -2.36606 1.50789 0.00000 0.00000 0.00000 C54 1 3.08086 -1.46188 1.71357 0.00000 0.00000 0.00000 C55 1 0.95221 3.22572 1.87357 0.00000 0.00000 0.00000 C56 1 -1.41614 2.94703 1.83773 0.00000 0.00000 0.00000 C57 1 -0.38887 -3.39101 1.80642 0.00000 0.00000 0.00000 C58 1 2.15871 -2.37774 2.14468 0.00000 0.00000 0.00000 C59 1 1.98369 2.38942 2.27550 0.00000 0.00000 0.00000 C60 1 3.01664 -0.16954 2.24114 0.00000 0.00000 0.00000 C61 1 -2.36043 1.98745 2.23500 0.00000 0.00000 0.00000 C62 1 -0.19480 2.84880 2.52254 0.00000 0.00000 0.00000 C63 1 -2.76485 -0.20622 2.61341 0.00000 0.00000 0.00000 C64 1 -2.23727 -1.50695 2.60604 0.00000 0.00000 0.00000 C65 1 -0.11471 -2.56153 2.87187 0.00000 0.00000 0.00000 C66 1 1.16476 -2.05264 3.04175 0.00000 0.00000 0.00000 C67 1 1.48729 1.48501 3.17798 0.00000 0.00000 0.00000 C68 1 -2.05898 0.90753 3.06053 0.00000 0.00000 0.00000 C69 1 1.99912 0.17802 3.16852 0.00000 0.00000 0.00000 C70 1 0.13806 1.78137 3.35224 0.00000 0.00000 0.00000 C71 1 -1.01897 -1.62174 3.29370 0.00000 0.00000 0.00000 C72 1 1.06753 -0.79186 3.57074 0.00000 0.00000 0.00000 C73 1 -0.78545 0.76826 3.61427 0.00000 0.00000 0.00000 C74 1 -0.28779 -0.52851 3.75070 0.00000 0.00000 0.00000 SYMMETRIZATION OF GROUP NR. 1 PRINCIPAL INERTIA MOMENTS and DEGENERATION DEGREE 8760.46 8599.73 8599.73 3 ********************** WARNING ********************** INCREASING THE TOLERANCE COULD BE USEFUL ***************************************************** *********************************************************** WARNING: the degeneration degree is 3 but no cubic or icosahedral group can be found. IF YOU SUSPECT THE EXISTENCE OF ONE OF THEM, PLEASE CHANGE: 1) the weighting scheme OR 2) put MOL<0 to the atoms farest from the baricenter OR 3) enlarge DCM *********************************************************** ORTHOGONALIZATION MATRIX 0.635634 0.771557 -0.025871 0.743463 -0.602776 0.289697 0.207924 -0.203375 -0.956769 ATOM ORTHOGONAL COORDINATES VECTORS TO MAKE SYMMETRICAL THE GROUP C1 0.00001 0.00000 3.77758 -0.00001 0.00000 0.00000 C2 -0.68773 1.19118 3.54090 0.00000 0.00000 0.00000 C3 -0.02478 2.30541 3.03336 0.00001 0.00001 0.00000 C4 1.32609 2.29687 2.65209 0.00001 0.00000 0.00000 C5 -0.92205 2.98442 2.25062 0.00001 0.00000 0.00000 C6 1.72871 -2.99419 1.48253 -0.00001 0.00000 0.00001 C7 -0.51789 3.65947 1.11955 0.00001 0.00001 -0.00001 C8 0.78608 -3.66810 0.70160 -0.00002 0.00000 0.00000 C9 3.82104 0.68626 0.00000 0.00000 -0.00002 0.00000 C10 -0.68773 -1.19119 3.54090 0.00000 0.00001 0.00000 C11 -0.02476 -2.30542 3.03336 -0.00001 0.00000 0.00000 C12 1.37546 0.00001 3.54090 0.00000 -0.00001 0.00000 C13 2.00893 -1.13125 3.03336 -0.00001 0.00000 0.00000 C14 1.32611 -2.29687 2.65208 -0.00001 0.00000 0.00000 C15 -1.98416 -1.17417 3.03336 0.00000 0.00001 0.00000 C16 -0.92203 -2.98443 2.25062 -0.00001 0.00001 0.00000 C17 2.00892 1.13126 3.03336 0.00001 -0.00001 0.00000 C18 -2.12356 -2.29074 2.25062 -0.00001 0.00001 0.00000 C19 3.04562 -0.69369 2.25062 -0.00001 -0.00001 0.00000 C20 -1.98416 1.17414 3.03337 0.00000 0.00001 -0.00001 C21 -2.65220 -0.00002 2.65208 0.00000 0.00002 0.00000 C22 3.04560 0.69372 2.25062 0.00001 -0.00002 0.00000 C23 -0.51786 -3.65948 1.11954 -0.00002 0.00000 0.00000 C24 3.42814 -1.38123 1.11954 0.00000 -0.00001 0.00000 C25 2.78365 -2.51479 0.70159 -0.00001 -0.00002 0.00001 C26 -2.91025 -2.27825 1.11954 -0.00001 0.00002 0.00000 C27 -2.12358 2.29072 2.25062 0.00001 0.00001 0.00000 C28 -3.45740 -0.00002 1.48254 0.00000 0.00002 0.00000 C29 -1.31620 -3.65224 0.00000 -0.00002 0.00000 0.00000 C30 3.42814 1.38125 1.11954 0.00000 -0.00002 0.00000 C31 -3.56970 -1.15332 0.70160 0.00000 0.00001 0.00000 C32 1.72869 2.99420 1.48254 0.00001 0.00000 0.00000 C33 -2.50481 -2.96601 0.00000 -0.00001 0.00001 0.00000 C34 3.82105 -0.68621 -0.00001 0.00000 -0.00002 0.00001 C35 0.78607 -3.66810 -0.70160 -0.00001 -0.00001 0.00000 C36 -2.91027 2.27822 1.11955 0.00001 0.00001 -0.00001 C37 2.78365 -2.51479 -0.70160 -0.00001 -0.00001 0.00000 C38 2.78363 2.51482 0.70160 0.00001 -0.00001 0.00000 C39 -3.56970 1.15328 0.70161 0.00000 0.00002 -0.00001 C40 -0.51787 -3.65948 -1.11954 -0.00002 0.00000 0.00000 C41 0.78604 3.66811 0.70161 0.00002 -0.00001 -0.00001 C42 3.42815 -1.38122 -1.11954 -0.00001 -0.00001 0.00000 C43 1.72872 -2.99419 -1.48254 -0.00002 -0.00001 0.00000 C44 -3.56969 -1.15332 -0.70160 -0.00001 0.00002 0.00000 C45 -2.91025 -2.27825 -1.11954 -0.00001 0.00002 0.00000 C46 -2.50484 2.96599 0.00000 0.00002 0.00001 0.00000 C47 -1.31624 3.65223 0.00000 0.00002 0.00001 0.00000 C48 2.78363 2.51481 -0.70160 0.00001 -0.00001 0.00000 C49 3.42813 1.38125 -1.11954 0.00001 -0.00001 0.00000 C50 -3.56971 1.15329 -0.70159 0.00001 0.00002 -0.00001 C51 -0.92202 -2.98443 -2.25062 -0.00002 0.00000 0.00000 C52 -2.12356 -2.29073 -2.25063 -0.00001 0.00001 0.00001 C53 -3.45740 -0.00002 -1.48254 0.00000 0.00002 0.00000 C54 0.78604 3.66811 -0.70159 0.00002 0.00000 -0.00001 C55 3.04561 -0.69368 -2.25062 0.00000 -0.00002 0.00000 C56 1.32611 -2.29686 -2.65208 -0.00001 -0.00001 0.00000 C57 -2.91027 2.27822 -1.11953 0.00001 0.00001 -0.00001 C58 -0.51790 3.65947 -1.11954 0.00002 0.00000 0.00000 C59 3.04561 0.69372 -2.25062 0.00000 -0.00002 0.00000 C60 1.72869 2.99421 -1.48254 0.00001 -0.00001 0.00000 C61 -0.02476 -2.30541 -3.03336 -0.00001 -0.00001 0.00000 C62 2.00893 -1.13124 -3.03336 0.00000 -0.00001 0.00000 C63 -1.98415 -1.17416 -3.03336 -0.00001 0.00001 0.00000 C64 -2.65220 -0.00001 -2.65208 0.00000 0.00001 0.00000 C65 -2.12358 2.29072 -2.25061 0.00001 0.00001 -0.00001 C66 -0.92206 2.98442 -2.25061 0.00002 0.00000 -0.00001 C67 2.00893 1.13127 -3.03336 0.00000 -0.00001 0.00000 C68 -0.68772 -1.19119 -3.54090 -0.00001 0.00000 0.00000 C69 1.32609 2.29688 -2.65208 0.00001 0.00000 0.00000 C70 1.37546 0.00001 -3.54090 0.00000 -0.00001 0.00000 C71 -1.98417 1.17415 -3.03335 0.00001 0.00000 -0.00001 C72 -0.02478 2.30542 -3.03336 0.00002 0.00000 0.00000 C73 -0.00001 0.00000 -3.77758 0.00001 0.00000 0.00000 C74 -0.68774 1.19118 -3.54090 0.00001 0.00000 0.00000 SYMMETRIZED ORTHOGONAL COORDINATES ATOMIC R.M.S. C1 1 0.00000 0.00000 3.77758 0.00000 0.00000 0.00000 * C2 1 -0.68773 1.19118 3.54090 0.00001 0.00000 0.00000 * C3 1 -0.02477 2.30541 3.03336 0.00001 0.00000 0.00000 * C4 1 1.32610 2.29687 2.65208 0.00001 0.00001 0.00000 * C5 1 -0.92204 2.98443 2.25062 0.00001 0.00000 0.00000 * C6 1 1.72870 -2.99420 1.48254 0.00001 0.00001 0.00000 * C7 1 -0.51788 3.65948 1.11954 0.00002 0.00000 0.00000 * C8 1 0.78606 -3.66810 0.70160 0.00002 0.00000 0.00000 * C9 1 3.82104 0.68624 0.00000 0.00000 0.00002 0.00000 * C10 1 -0.68773 -1.19118 3.54090 0.00001 0.00000 0.00000 C11 1 -0.02477 -2.30541 3.03336 0.00001 0.00000 0.00000 C12 1 1.37546 0.00000 3.54090 0.00000 0.00001 0.00000 C13 1 2.00893 -1.13126 3.03336 0.00001 0.00001 0.00000 C14 1 1.32610 -2.29687 2.65208 0.00001 0.00001 0.00000 C15 1 -1.98416 -1.17416 3.03336 0.00001 0.00001 0.00000 C16 1 -0.92204 -2.98443 2.25062 0.00001 0.00000 0.00000 C17 1 2.00893 1.13126 3.03336 0.00001 0.00001 0.00000 C18 1 -2.12357 -2.29072 2.25062 0.00001 0.00001 0.00000 C19 1 3.04561 -0.69370 2.25062 0.00000 0.00001 0.00000 C20 1 -1.98416 1.17416 3.03336 0.00001 0.00001 0.00000 C21 1 -2.65220 0.00000 2.65208 0.00000 0.00001 0.00000 C22 1 3.04561 0.69370 2.25062 0.00000 0.00001 0.00000 C23 1 -0.51788 -3.65948 1.11954 0.00002 0.00000 0.00000 C24 1 3.42814 -1.38124 1.11954 0.00001 0.00002 0.00000 C25 1 2.78364 -2.51480 0.70160 0.00001 0.00001 0.00000 C26 1 -2.91026 -2.27824 1.11954 0.00001 0.00001 0.00000 C27 1 -2.12357 2.29072 2.25062 0.00001 0.00001 0.00000 C28 1 -3.45740 0.00000 1.48254 0.00000 0.00002 0.00000 C29 1 -1.31622 -3.65224 0.00000 0.00002 0.00001 0.00000 C30 1 3.42814 1.38124 1.11954 0.00001 0.00002 0.00000 C31 1 -3.56970 -1.15330 0.70160 0.00001 0.00002 0.00000 C32 1 1.72870 2.99420 1.48254 0.00001 0.00001 0.00000 C33 1 -2.50482 -2.96600 0.00000 0.00002 0.00001 0.00000 C34 1 3.82104 -0.68624 0.00000 0.00000 0.00002 0.00000 C35 1 0.78606 -3.66810 -0.70160 0.00002 0.00000 0.00000 C36 1 -2.91026 2.27824 1.11954 0.00001 0.00001 0.00000 C37 1 2.78364 -2.51480 -0.70160 0.00001 0.00001 0.00000 C38 1 2.78364 2.51480 0.70160 0.00001 0.00001 0.00000 C39 1 -3.56970 1.15330 0.70160 0.00001 0.00002 0.00000 C40 1 -0.51788 -3.65948 -1.11954 0.00002 0.00000 0.00000 C41 1 0.78606 3.66810 0.70160 0.00002 0.00000 0.00000 C42 1 3.42814 -1.38124 -1.11954 0.00001 0.00002 0.00000 C43 1 1.72870 -2.99420 -1.48254 0.00001 0.00001 0.00000 C44 1 -3.56970 -1.15330 -0.70160 0.00001 0.00002 0.00000 C45 1 -2.91026 -2.27824 -1.11954 0.00001 0.00001 0.00000 C46 1 -2.50482 2.96600 0.00000 0.00002 0.00001 0.00000 C47 1 -1.31622 3.65224 0.00000 0.00002 0.00001 0.00000 C48 1 2.78364 2.51480 -0.70160 0.00001 0.00001 0.00000 C49 1 3.42814 1.38124 -1.11954 0.00001 0.00002 0.00000 C50 1 -3.56970 1.15330 -0.70160 0.00001 0.00002 0.00000 C51 1 -0.92204 -2.98443 -2.25062 0.00001 0.00000 0.00000 C52 1 -2.12357 -2.29072 -2.25062 0.00001 0.00001 0.00000 C53 1 -3.45740 0.00000 -1.48254 0.00000 0.00002 0.00000 C54 1 0.78606 3.66810 -0.70160 0.00002 0.00000 0.00000 C55 1 3.04561 -0.69370 -2.25062 0.00000 0.00001 0.00000 C56 1 1.32610 -2.29687 -2.65208 0.00001 0.00001 0.00000 C57 1 -2.91026 2.27824 -1.11954 0.00001 0.00001 0.00000 C58 1 -0.51788 3.65948 -1.11954 0.00002 0.00000 0.00000 C59 1 3.04561 0.69370 -2.25062 0.00000 0.00001 0.00000 C60 1 1.72870 2.99420 -1.48254 0.00001 0.00001 0.00000 C61 1 -0.02477 -2.30541 -3.03336 0.00001 0.00000 0.00000 C62 1 2.00893 -1.13126 -3.03336 0.00001 0.00001 0.00000 C63 1 -1.98416 -1.17416 -3.03336 0.00001 0.00001 0.00000 C64 1 -2.65220 0.00000 -2.65208 0.00000 0.00001 0.00000 C65 1 -2.12357 2.29072 -2.25062 0.00001 0.00001 0.00000 C66 1 -0.92204 2.98443 -2.25062 0.00001 0.00000 0.00000 C67 1 2.00893 1.13126 -3.03336 0.00001 0.00001 0.00000 C68 1 -0.68773 -1.19118 -3.54090 0.00001 0.00000 0.00000 C69 1 1.32610 2.29687 -2.65208 0.00001 0.00001 0.00000 C70 1 1.37546 0.00000 -3.54090 0.00000 0.00001 0.00000 C71 1 -1.98416 1.17416 -3.03336 0.00001 0.00001 0.00000 C72 1 -0.02477 2.30541 -3.03336 0.00001 0.00000 0.00000 C73 1 0.00000 0.00000 -3.77758 0.00000 0.00000 0.00000 C74 1 -0.68773 1.19118 -3.54090 0.00001 0.00000 0.00000 * Atom defining the asymmetric unit for the found symmetry group. AVERAGE DIFFERENCE ON X,Y,Z,D 0.00001 0.00001 0.00000 0.00002 MAXIMUM DIFFERENCE ON X,Y,Z,D 0.00002 0.00002 0.00001 0.00002 DUE TO THE ATOMS C47 C34 C25 C34 Bond lengths and bond angles after symmetrization C1 -C2 1.3957 C1 -C10 1.3957 C1 -C12 1.3957 C2 -C1 1.3957 C2 -C3 1.3923 C2 -C20 1.3923 C3 -C2 1.3923 C3 -C4 1.4037 C3 -C5 1.3707 C4 -C3 1.4037 C4 -C17 1.4037 C4 -C32 1.4199 C5 -C3 1.3707 C5 -C7 1.3778 C5 -C27 1.3874 C6 -C8 1.3973 C6 -C14 1.4199 C6 -C25 1.3973 C7 -C5 1.3778 C7 -C41 1.3693 C7 -C47 1.3751 C8 -C6 1.3973 C8 -C23 1.3693 C8 -C35 1.4032 C9 -C30 1.3751 C9 -C34 1.3725 C9 -C49 1.3751 C2 -C1 -C10 117.185 C2 -C1 -C12 117.185 C10 -C1 -C12 117.185 C1 -C2 -C3 120.677 C1 -C2 -C20 120.677 C3 -C2 -C20 108.679 C2 -C3 -C4 123.531 C2 -C3 -C5 107.032 C4 -C3 -C5 118.547 C3 -C4 -C17 113.543 C3 -C4 -C32 119.579 C17 -C4 -C32 119.579 C3 -C5 -C7 121.297 C3 -C5 -C27 108.615 C7 -C5 -C27 119.934 C8 -C6 -C14 120.391 C8 -C6 -C25 111.248 C14 -C6 -C25 120.391 C5 -C7 -C41 122.207 C5 -C7 -C47 119.702 C41 -C7 -C47 107.722 C6 -C8 -C23 117.955 C6 -C8 -C35 123.978 C23 -C8 -C35 107.771 C30 -C9 -C34 120.360 C30 -C9 -C49 109.013 C34 -C9 -C49 120.360 Schoenflies symbol = D3h CSM = 0.0000 Molecular RMS = 0.0000 CSM,see: Zabrodsky et al. (1993) JACS, 115, 8278-8298 SYMMETRY GROUP MATRICES 1 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0000 TYPE E 1.0000000000 0.0000000000 0.0000000000 0.0000000000 1.0000000000 0.0000000000 0.0000000000 0.0000000000 1.0000000000 2 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0000 TYPE S3 -0.5000000000 0.8660254038 0.0000000000 -0.8660254038 -0.5000000000 0.0000000000 0.0000000000 0.0000000000 -1.0000000000 3 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0000 TYPE Cs 1.0000000000 0.0000000000 0.0000000000 0.0000000000 -1.0000000000 0.0000000000 0.0000000000 0.0000000000 1.0000000000 4 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0000 TYPE C3 -0.5000000000 -0.8660254038 0.0000000000 0.8660254038 -0.5000000000 0.0000000000 0.0000000000 0.0000000000 1.0000000000 5 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0000 TYPE Cs 1.0000000000 0.0000000000 0.0000000000 0.0000000000 1.0000000000 0.0000000000 0.0000000000 0.0000000000 -1.0000000000 6 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0000 TYPE C2 1.0000000000 0.0000000000 0.0000000000 0.0000000000 -1.0000000000 0.0000000000 0.0000000000 0.0000000000 -1.0000000000 7 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0000 TYPE C2 -0.5000000000 -0.8660254038 0.0000000000 -0.8660254038 0.5000000000 0.0000000000 0.0000000000 0.0000000000 -1.0000000000 8 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0000 TYPE C3 -0.5000000000 0.8660254038 0.0000000000 -0.8660254038 -0.5000000000 0.0000000000 0.0000000000 0.0000000000 1.0000000000 9 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0000 TYPE Cs -0.5000000000 -0.8660254038 0.0000000000 -0.8660254038 0.5000000000 0.0000000000 0.0000000000 0.0000000000 1.0000000000 10 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0000 TYPE Cs -0.5000000000 0.8660254038 0.0000000000 0.8660254038 0.5000000000 0.0000000000 0.0000000000 0.0000000000 1.0000000000 11 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0000 TYPE S3 -0.5000000000 -0.8660254038 0.0000000000 0.8660254038 -0.5000000000 0.0000000000 0.0000000000 0.0000000000 -1.0000000000 12 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0000 TYPE C2 -0.5000000000 0.8660254038 0.0000000000 0.8660254038 0.5000000000 0.0000000000 0.0000000000 0.0000000000 -1.0000000000 SYMMETRY OPERATIONS IN HEXAGONAL COORDINATES Symmetry element its CSM and Max.Diff. Symmetry element its CSM and Max.Diff. 1) [E ] x,y,z 0.0000 0.0000 2) [S3 ] -x+y,-x,-z 0.0000 0.0000 3) [Cs ] x-y,-y,z 0.0000 0.0000 4) [C3 ] -y,x-y,z 0.0000 0.0000 5) [Cs ] x,y,-z 0.0000 0.0000 6) [C2 ] x-y,-y,-z 0.0000 0.0000 7) [C2 ] -x,-x+y,-z 0.0000 0.0000 8) [C3 ] -x+y,-x,z 0.0000 0.0000 9) [Cs ] -x,-x+y,z 0.0000 0.0000 10) [Cs ] y,x,z 0.0000 0.0000 11) [S3 ] -y,x-y,-z 0.0000 0.0000 12) [C2 ] y,x,-z 0.0000 0.0000 OBLIQUE COORDINATES (HEXAGONAL SYSTEM) C1 0.00000 0.00000 3.77758 C2 0.00000 1.37546 3.54090 C3 1.30626 2.66206 3.03336 C4 2.65220 2.65220 2.65208 C5 0.80102 3.44612 2.25062 C6 0.00000 -3.45740 1.48254 C7 1.59492 4.22560 1.11954 C8 -1.33172 -4.23556 0.70160 C9 4.21724 0.79240 0.00000 C10 -1.37546 -1.37546 3.54090 C11 -1.35580 -2.66206 3.03336 C12 1.37546 0.00000 3.54090 C13 1.35580 -1.30626 3.03336 C14 0.00000 -2.65220 2.65208 C15 -2.66206 -1.35580 3.03336 C16 -2.64510 -3.44612 2.25062 C17 2.66206 1.30626 3.03336 C18 -3.44612 -2.64510 2.25062 C19 2.64510 -0.80102 2.25062 C20 -1.30626 1.35580 3.03336 C21 -2.65220 0.00000 2.65208 C22 3.44612 0.80102 2.25062 C23 -2.63068 -4.22560 1.11954 C24 2.63068 -1.59492 1.11954 C25 1.33172 -2.90384 0.70160 C26 -4.22560 -2.63068 1.11954 C27 -0.80102 2.64510 2.25062 C28 -3.45740 0.00000 1.48254 C29 -3.42484 -4.21724 0.00000 C30 4.22560 1.59492 1.11954 C31 -4.23556 -1.33172 0.70160 C32 3.45740 3.45740 1.48254 C33 -4.21724 -3.42484 0.00000 C34 3.42484 -0.79240 0.00000 C35 -1.33172 -4.23556 -0.70160 C36 -1.59492 2.63068 1.11954 C37 1.33172 -2.90384 -0.70160 C38 4.23556 2.90384 0.70160 C39 -2.90384 1.33172 0.70160 C40 -2.63068 -4.22560 -1.11954 C41 2.90384 4.23556 0.70160 C42 2.63068 -1.59492 -1.11954 C43 0.00000 -3.45740 -1.48254 C44 -4.23556 -1.33172 -0.70160 C45 -4.22560 -2.63068 -1.11954 C46 -0.79240 3.42484 0.00000 C47 0.79240 4.21724 0.00000 C48 4.23556 2.90384 -0.70160 C49 4.22560 1.59492 -1.11954 C50 -2.90384 1.33172 -0.70160 C51 -2.64510 -3.44612 -2.25062 C52 -3.44612 -2.64510 -2.25062 C53 -3.45740 0.00000 -1.48254 C54 2.90384 4.23556 -0.70160 C55 2.64510 -0.80102 -2.25062 C56 0.00000 -2.65220 -2.65208 C57 -1.59492 2.63068 -1.11954 C58 1.59492 4.22560 -1.11954 C59 3.44612 0.80102 -2.25062 C60 3.45740 3.45740 -1.48254 C61 -1.35580 -2.66206 -3.03336 C62 1.35580 -1.30626 -3.03336 C63 -2.66206 -1.35580 -3.03336 C64 -2.65220 0.00000 -2.65208 C65 -0.80102 2.64510 -2.25062 C66 0.80102 3.44612 -2.25062 C67 2.66206 1.30626 -3.03336 C68 -1.37546 -1.37546 -3.54090 C69 2.65220 2.65220 -2.65208 C70 1.37546 0.00000 -3.54090 C71 -1.30626 1.35580 -3.03336 C72 1.30626 2.66206 -3.03336 C73 0.00000 0.00000 -3.77758 C74 0.00000 1.37546 -3.54090