| Z ||NEQ|| X || Y || Z | 42 1 1.59753 0.00000 0.00000 42 2 -0.79876 1.38350 0.00000 42 2 -0.79876 -1.38350 0.00000 26 3 0.00000 0.00000 2.14300 16 4 -2.10733 0.00000 1.37600 16 5 1.05366 -1.82500 1.37600 16 5 1.05366 1.82500 1.37600 16 6 0.00000 0.00000 -1.71900 8 7 0.00000 0.00000 4.11800 8 8 3.51512 0.00000 1.08040 8 9 -1.75756 3.04418 1.08040 8 9 -1.75756 -3.04418 1.08040 8 10 2.75720 1.38644 -1.25593 8 10 2.75720 -1.38644 -1.25593 8 11 -2.57929 1.69459 -1.25593 8 11 -2.57929 -1.69459 -1.25593 8 12 -0.17791 3.08103 -1.25593 8 12 -0.17791 -3.08103 -1.25593 1 13 0.00000 0.75714 4.70413 1 13 0.00000 -0.75714 4.70413 1 14 3.65412 0.00000 2.02775 1 15 -1.82706 3.16456 2.02775 1 15 -1.82706 -3.16456 2.02775 1 16 4.39743 0.00000 0.70847 1 17 -2.19871 3.80828 0.70847 1 17 -2.19871 -3.80828 0.70847 1 18 3.70954 1.46000 -1.32256 1 18 3.70954 -1.46000 -1.32256 1 19 -3.11916 2.48256 -1.32256 1 19 -3.11916 -2.48256 -1.32256 1 20 -0.59038 3.94256 -1.32256 1 20 -0.59038 -3.94256 -1.32256 1 21 2.42251 2.05130 -1.85820 1 21 2.42251 -2.05130 -1.85820 1 22 -2.98773 1.07230 -1.85820 1 22 -2.98773 -1.07230 -1.85820 1 23 0.56523 3.12360 -1.85820 1 23 0.56523 -3.12360 -1.85820 --------------------------------------------- |NEQ|| CHG ||U/D|| RD || VD | 1 --------------------------------------------- 0 Unit (0:angstrom 1:atomic) 1 Spin (0:non-spin 1:spin ) 0 M.P. (0:No 1:Yes ) 0 Sample Point ( <100000, =0 autoset )