title 1,4-benzenedimethanol
lebailf ii.hkl 40
lambda 1.15
lattice 9.8436 15.4844 4.8454 90.0 101.1985 90.0
spacegroup P 21/n
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 .5
molecule 1 10
6 C	-1.189	0.745	0.059   1
6 C	-1.215	-0.634	0.268   1
6 C	-0.027	-1.369	0.272   1 
6 C	1.190	-0.709	0.061   1
6 C	1.215	0.665	-0.154  1
6 C	0.025	1.402	-0.156  1
6 C	0.057	2.876	-0.405  1
6 C     -0.046  -2.844  0.516   1
8 O	0.735	3.598	0.607   1
8 O	0.372	-3.598	-0.607  1
params 8
0 360 
0 360
0 360
0 1
0 1
0 1
0 360
0 360
structure 10
getmol 1
rot_body_var z  1
rot_body_var x  2
rot_body_var z  3
rot_axis 6 7 7 9
rot_axis 3 8 8 10
putmol 0 0 0 4 5 6
endstructure
random
anneal 50 0.8 1000 0.001
pattern
fullprofpcr ii.pcr
random
anneal 50 0.8 1000 0.001
pattern
random
anneal 50 0.8 1000 0.001
pattern
random
anneal 50 0.8 1000 0.001
pattern
end
