title 1,3-diphenoxybenzene
lebailf vii.hkl 40
lambda 0.70
lattice 13.0753 18.3233 5.7029 90. 90. 90.
spacegroup P 21 21 21
symm 4 (+ means no inversion, - would include inversion)
1 0 0 0 1 0 0 0 1 0 0 0
-1 0 0 0 -1 0 0 0 1 .5 0 .5
-1 0 0 0 1 0 0 0 -1 0 .5 .5
1 0 0 0 -1 0 0 0 -1 .5 .5 0
molecule 1 20
6 C -1.37691 -0.03511 0.00000 1.0
6 C 0.02029 -0.0351  0.00000  1.0
6 C  0.71889 1.17489 0.00000 1.0
6 C 0.02029 2.38489 0.00000  1.0
6 C -1.37691 2.38489 0.00000  1.0
6 C -2.07551 1.1748 0.00000   1.0
8 O -2.07371 -1.24191 0.00000 1.0
6 C -2.38911 -1.7882 1.24260  1.0
6 C -3.08661 -2.99651 1.31780  1.0
6 C -3.40291 -3.54421 2.56360  1.0
6 C -3.02151 -2.88371 3.7342   1.00
6 C -2.32401 -1.67551 3.65900  1.0
6 C -2.00771 -1.12771 2.41320  1.0
8 O  2.11239 1.17489 0.00000   1.0
6 C 2.74319 1.17489 -1.24260   1.0
6 C 4.13839 1.17489 -1.31780   1.0
6 C 4.77079 1.17489 -2.56360   1.0
6 C 4.00809 1.17489 -3.73420   1.0
6 C 2.61299 1.17489 -3.65900   1.0
6 C 1.98049 1.17489 -2.41320   1.0
params 10
0 360
0 360
0 360
0 360
0 360 
0 360
0 360
0 1
0 1
0 1
structure 20
getmol 1 
rot_axis 7 8    4   9 10 11 12 13
rot_axis 1 7    5   8 9 10 11 12 13
rot_axis 14 15  6   16 17 18 19 20
rot_axis 3 14   7   15 16 17 18 19 20
rot_body_var z  1
rot_body_var x  2
rot_body_var z  3
putmol 0 0 0 8 9 10
endstructure
algorithm 2 1
random
anneal 50 .8 5000 0.001
pattern
fullprofpcr vii.pcr
random
anneal 50 .8 5000 0.001
pattern
random
anneal 50 .8 5000 0.001
pattern
random
anneal 50 .8 5000 0.001
pattern
end




















