title 3-amino-5-mercapto-1,2,4-triazole
lebailg iv.rfl 40
lambda 1.15
lattice 9.8479 12.3833 4.0017 90.0 102.1298 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 7
7 N	-1.109	0.520	0.063   1
7 N	-1.017	-0.784	0.329   1
6 C	0.338	-1.212	0.255   1
7 N	1.109	-0.129	-0.087  1 
6 C	0.179	0.927	-0.188  1
7 N	0.750	-2.518	0.584    1
16 S	0.597	2.518	-0.584   1
params 6
0 360 
0 360
0 360
0 1
0 1
0 1
structure 7
getmol 1
rot_body_var z  1 
rot_body_var x  2
rot_body_var z  3
putmol 0 0 0 4 5 6
endstructure
random
anneal 50 0.8 1000 0.001
pattern
fullprofpcr iv.pcr
random
anneal 50 0.8 1000 0.001
pattern
random
anneal 50 0.8 1000 0.001
pattern
end
