Wouldn't you just put the atoms at the vertices of an icosahedron?
That is, how would you know what was beyond the first shell?
The feff.inp file below might be a good start.
--Matt
TITLE Fe at center of an icosahedron
HOLE 1 1.0 Fe K edge
CONTROL 1 1 1 1
PRINT 1 0 0 3
* set value to change near neighbor distance
* from 1.902 (=sqrt(1 + phi^2)) to 2.500
RMULTIPLIER 1.31435
RMAX 3.0
POTENTIALS
* ipot z label
0 26 Fe
1 26 Fe
ATOMS
0.000000 0.000000 0.000000 0
0.000000 1.000000 1.618034 1
0.000000 -1.000000 1.618034 1
0.000000 1.000000 -1.618034 1
0.000000 -1.000000 -1.618034 1
1.000000 1.618034 0.000000 1
-1.000000 1.618034 0.000000 1
1.000000 -1.618034 0.000000 1
-1.000000 -1.618034 0.000000 1
1.618034 1.000000 0.000000 1
1.618034 -1.000000 0.000000 1
-1.618034 1.000000 0.000000 1
-1.618034 -1.000000 0.000000 1
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