title white Cmc2 setting A
lebailf cmc2.hkl 40
lambda 0.7
lattice 29.2940 12.9102 13.2281 90. 90. 90.
spacegroup C m c 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  0 0 .5
 1 0 0 0 -1 0 0 0 1 0 0 .5
-1 0 0 0 1 0 0 0 1 0 0 0
molecule 0 16
8	O	2.104		2.066		0.663		1
8	O	0.063		-1.279	2.734		1
6	C	1.292		1.289		0.427		1
7	N	0.039		-0.770	1.720		1
6	C	0.688		-1.881	-1.046	1
6	C	1.141		-0.782	-1.807	1
75	Re	0.000		0.000		0.000		1
6	C	-0.688	-1.881	-1.046	1
6	C	0.000		0.000		-2.295	1
6	C	-1.292	1.289		0.427		1
14	Si	0.000		1.452		-3.467	1
6	C	-1.141	-0.782	-1.807	1
8	O	-2.104	2.066		0.663		1
6	C	0.000		0.756		-5.180	1
6	C	1.533		2.423		-3.114	1
6	C	-1.533	2.423		-3.114	1
molecule 1 16
8	O	2.104		2.066		0.663		0.5
8	O	0.063		-1.279	2.734		0.5
6	C	1.292		1.289		0.427		0.5
7	N	0.039		-0.770	1.720		0.5
6	C	0.688		-1.881	-1.046	0.5
6	C	1.141		-0.782	-1.807	0.5
75	Re	0.000		0.000		0.000		0.5
6	C	-0.688	-1.881	-1.046	0.5
6	C	0.000		0.000		-2.295	0.5
6	C	-1.292	1.289		0.427		0.5
14	Si	0.000		1.452		-3.467	0.5
6	C	-1.141	-0.782	-1.807	0.5
8	O	-2.104	2.066		0.663		0.5
6	C	0.000		0.756		-5.180	0.5
6	C	1.533		2.423		-3.114	0.5
6	C	-1.533	2.423		-3.114	0.5
molecule 2 5
5	B	0.000		0.000		0.000		1
9	F	1.105		0.000		0.718		1
9	F	-1.105	0.000		0.718		1
9	F	0.000		1.015		-0.718	1
9	F	0.000		-1.105	-0.718	1
molecule 3 5
5	B	0.000		0.000		0.000		0.5
9	F	1.105		0.000		0.718		0.5
9	F	-1.105	0.000		0.718		0.5
9	F	0.000		1.015		-0.718	0.5
9	F	0.000		-1.105	-0.718	0.5
params 18
0 360 
0 360
0 360
0 1
0 1
0 1
0 360 
0 1
0 1
0 360 
0 360
0 360
0 1
0 1
0 1
0 360
0 1
0 1
structure 42
getmol 0
rot_body_var z 1 
rot_body_var x  2
rot_body_var z  3
putmol 0 0 0 4 5 6
getmol 1
rot_body_var x 7
putmol 0 0 0 0 8 9
getmol 2
rot_body_var z 10 
rot_body_var x 11
rot_body_var z 12
putmol 0 0 0 13 14 15 
getmol 3
rot_body_var x 16
putmol 0 0 0 0 17 18
endstructure
random
anneal 50 .8 10000 .001
pattern
random
anneal 50 .8 10000 .001
pattern
random
anneal 50 .8 20000 .001
pattern
random
anneal 50 .8 20000 .001
pattern
random
anneal 50 .8 50000 .001
pattern
random
anneal 50 .8 50000 .001
pattern
random
anneal 50 .8 100000 .001
pattern
random
anneal 50 .8 100000 .001
pattern
end






















