title 4,4'-difluorobenzyl              
lebailf vi.hkl 40
lambda 0.70
lattice 13.5681 7.4338 12.2488 90.0 111.907 90.0
spacegroup P 21/a
symm -2 (+ 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 .5 .0
molecule 1 18
9  F        5.38161       -0.74550       -1.33902    1
6  C        3.20938        0.23371       -1.43091    1
9  F       -5.40173       -1.37654       -0.62808    1
6  C        4.20243       -0.46690       -0.73607    1
6  C       -4.05717        0.59081       -0.71903    1
6  C        1.98961        0.52198       -0.80717    1
6  C       -4.20895       -0.76978       -0.42619    1
6  C       -2.82332        1.21844       -0.51027    1
6  C       -3.12682       -1.50265        0.07574    1
6  C       -1.74121        0.48550       -0.00834    1
8  O       -0.36891        2.38019        0.22159    1
6  C       -0.44081        1.14702        0.21178    1
6  C       -1.89300       -0.87500        0.28463    1
6  C        3.97584       -0.87939        0.58233    1
6  C        1.76299        0.10952        0.51136    1
6  C        2.75607       -0.59112        1.20607    1
6  C        0.47742        0.41330        1.16870    1
8  O        0.30624        0.11923        2.35606    1
params 9
0 360 
0 360
0 360
0 1
0 1
0 1
0 360
0 360
0 360
structure 18
getmol 1
rot_body_var z  1 
rot_body_var x  2
rot_body_var z  3
rot_axis 17 12 7 1 2 3 4 5 6 7 8 9 10 11 13 14 15 16 18
rot_axis 15 17 8 1 2 4 6 14 16
rot_axis 10 12 9 8 5 7 9 13 3
putmol 0 0 0 4 5 6
endstructure
algorithm 2 1
random
anneal 50 0.8 5000 0.001
pattern
fullprofpcr vi.pcr
random
anneal 50 0.8 5000 0.001
pattern
random
anneal 50 0.8 5000 0.001
pattern
random
anneal 50 0.8 5000 0.001
pattern
end