| Z ||NEQ|| X || Y || Z | 42 1 1.57905 0.00000 0.00000 42 1 -0.78953 1.36750 0.00000 42 1 -0.78953 -1.36750 0.00000 16 2 -1.95087 0.00000 1.41100 16 2 0.97543 -1.68950 1.41100 16 2 0.97543 1.68950 1.41100 16 3 0.00000 0.00000 -1.72300 8 4 3.51725 0.00000 1.01741 8 4 -1.75862 3.04603 1.01741 8 4 -1.75862 -3.04603 1.01741 8 5 2.73026 1.37559 -1.23538 8 5 -2.55642 1.67668 -1.23538 8 5 -0.17383 -3.05226 -1.23538 8 5 2.73026 -1.37559 -1.23538 8 5 -0.17383 3.05226 -1.23538 8 5 -2.55642 -1.67668 -1.23538 1 6 3.68432 0.00000 1.96022 1 6 -1.84216 3.19072 1.96022 1 6 -1.84216 -3.19072 1.96022 1 7 4.38813 0.00000 0.61944 1 7 -2.19406 3.80023 0.61944 1 7 -2.19406 -3.80023 0.61944 1 8 3.64135 1.64594 -1.11869 1 8 -3.24611 2.33053 -1.11869 1 8 -0.39525 -3.97648 -1.11869 1 8 3.64135 -1.64594 -1.11869 1 8 -0.39525 3.97648 -1.11869 1 8 -3.24611 -2.33053 -1.11869 1 9 2.43877 1.84562 -2.01699 1 9 -2.81774 1.18923 -2.01699 1 9 0.37897 -3.03485 -2.01699 1 9 2.43877 -1.84562 -2.01699 1 9 0.37897 3.03485 -2.01699 1 9 -2.81774 -1.18923 -2.01699 --------------------------------------------- |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 )