| Z ||NEQ|| X || Y || Z | 48 1 0.00000 0.00000 0.00000 42 2 1.57058 0.00000 3.55320 42 2 -0.78529 1.36017 3.55320 42 2 -0.78529 -1.36017 3.55320 42 2 -1.57058 0.00000 -3.55320 42 2 0.78529 -1.36017 -3.55320 42 2 0.78529 1.36017 -3.55320 16 3 -1.90966 0.00000 2.02590 16 3 0.95483 -1.65382 2.02590 16 3 0.95483 1.65382 2.02590 16 3 1.90966 0.00000 -2.02590 16 3 -0.95483 1.65382 -2.02590 16 3 -0.95483 -1.65382 -2.02590 16 4 0.00000 0.00000 5.29110 16 4 0.00000 0.00000 -5.29110 8 5 4.83553 0.00000 -0.88071 8 5 -2.41777 4.18769 -0.88071 8 5 -2.41777 -4.18769 -0.88071 8 5 -4.83553 0.00000 0.88071 8 5 2.41777 -4.18769 0.88071 8 5 2.41777 4.18769 0.88071 8 6 6.12322 0.00000 0.91853 8 6 -3.06161 5.30286 0.91853 8 6 -3.06161 -5.30286 0.91853 8 6 -6.12322 0.00000 -0.91853 8 6 3.06161 -5.30286 -0.91853 8 6 3.06161 5.30286 -0.91853 8 7 2.70023 1.38045 4.73370 8 7 -2.54562 1.64824 4.73370 8 7 -0.15461 -3.02869 4.73370 8 7 -2.70023 -1.38045 -4.73370 8 7 2.54562 -1.64824 -4.73370 8 7 0.15461 3.02869 -4.73370 8 7 2.70023 -1.38045 4.73370 8 7 -0.15461 3.02869 4.73370 8 7 -2.54562 -1.64824 4.73370 8 7 -2.70023 1.38045 -4.73370 8 7 0.15461 -3.02869 -4.73370 8 7 2.54562 1.64824 -4.73370 8 8 4.44533 2.73348 4.81380 8 8 -4.58993 2.48303 4.81380 8 8 0.14460 -5.21651 4.81380 8 8 -4.44533 -2.73348 -4.81380 8 8 4.58993 -2.48303 -4.81380 8 8 -0.14460 5.21651 -4.81380 8 8 4.44533 -2.73348 4.81380 8 8 0.14460 5.21651 4.81380 8 8 -4.58993 -2.48303 4.81380 8 8 -4.44533 2.73348 -4.81380 8 8 -0.14460 -5.21651 -4.81380 8 8 4.58993 2.48303 -4.81380 7 9 3.71103 0.00000 2.58557 7 9 -1.85551 3.21384 2.58557 7 9 -1.85551 -3.21384 2.58557 7 9 -3.71103 0.00000 -2.58557 7 9 1.85551 -3.21384 -2.58557 7 9 1.85551 3.21384 -2.58557 6 10 3.70775 0.00000 1.10157 6 10 -1.85388 3.21101 1.10157 6 10 -1.85388 -3.21101 1.10157 6 10 -3.70775 0.00000 -1.10157 6 10 1.85388 -3.21101 -1.10157 6 10 1.85388 3.21101 -1.10157 6 11 5.04349 0.00000 0.39951 6 11 -2.52174 4.36779 0.39951 6 11 -2.52174 -4.36779 0.39951 6 11 -5.04349 0.00000 -0.39951 6 11 2.52174 -4.36779 -0.39951 6 11 2.52174 4.36779 -0.39951 6 12 4.38373 1.22664 3.08062 6 12 -3.25417 3.18310 3.08062 6 12 -1.12956 -4.40974 3.08062 6 12 -4.38373 -1.22664 -3.08062 6 12 3.25417 -3.18310 -3.08062 6 12 1.12956 4.40974 -3.08062 6 12 4.38373 -1.22664 3.08062 6 12 -1.12956 4.40974 3.08062 6 12 -3.25417 -3.18310 3.08062 6 12 -4.38373 1.22664 -3.08062 6 12 1.12956 -4.40974 -3.08062 6 12 3.25417 3.18310 -3.08062 6 13 3.81133 1.81528 4.29863 6 13 -3.47774 2.39306 4.29863 6 13 -0.33358 -4.20835 4.29863 6 13 -3.81133 -1.81528 -4.29863 6 13 3.47774 -2.39306 -4.29863 6 13 0.33358 4.20835 -4.29863 6 13 3.81133 -1.81528 4.29863 6 13 -0.33358 4.20835 4.29863 6 13 -3.47774 -2.39306 4.29863 6 13 -3.81133 1.81528 -4.29863 6 13 0.33358 -4.20835 -4.29863 6 13 3.47774 2.39306 -4.29863 1 14 5.63099 0.00000 -1.33492 1 14 -2.81549 4.87658 -1.33492 1 14 -2.81549 -4.87658 -1.33492 1 14 -5.63099 0.00000 1.33492 1 14 2.81549 -4.87658 1.33492 1 14 2.81549 4.87658 1.33492 1 15 3.25386 0.78508 0.81848 1 15 -2.30683 2.42539 0.81848 1 15 -0.94703 -3.21047 0.81848 1 15 -3.25386 -0.78508 -0.81848 1 15 2.30683 -2.42539 -0.81848 1 15 0.94703 3.21047 -0.81848 1 15 3.25386 -0.78508 0.81848 1 15 -0.94703 3.21047 0.81848 1 15 -2.30683 -2.42539 0.81848 1 15 -3.25386 0.78508 -0.81848 1 15 0.94703 -3.21047 -0.81848 1 15 2.30683 2.42539 -0.81848 1 16 4.33297 1.88795 2.40048 1 16 -3.80149 2.80849 2.40048 1 16 -0.53147 -4.69643 2.40048 1 16 -4.33297 -1.88795 -2.40048 1 16 3.80149 -2.80849 -2.40048 1 16 0.53147 4.69643 -2.40048 1 16 4.33297 -1.88795 2.40048 1 16 -0.53147 4.69643 2.40048 1 16 -3.80149 -2.80849 2.40048 1 16 -4.33297 1.88795 -2.40048 1 16 0.53147 -4.69643 -2.40048 1 16 3.80149 2.80849 -2.40048 1 17 5.28879 1.01153 3.27322 1 17 -3.52041 4.07446 3.27322 1 17 -1.76838 -5.08599 3.27322 1 17 -5.28879 -1.01153 -3.27322 1 17 3.52041 -4.07446 -3.27322 1 17 1.76838 5.08599 -3.27322 1 17 5.28879 -1.01153 3.27322 1 17 -1.76838 5.08599 3.27322 1 17 -3.52041 -4.07446 3.27322 1 17 -5.28879 1.01153 -3.27322 1 17 1.76838 -5.08599 -3.27322 1 17 3.52041 4.07446 -3.27322 --------------------------------------------- |NEQ|| CHG ||U/D|| RD || VD | 1 --------------------------------------------- 0 Unit (0:angstrom 1:atomic) 0 Spin (0:non-spin 1:spin ) 0 M.P. (0:No 1:Yes ) 0 Sample Point ( <100000, =0 autoset )