[Ifeffit] Inconsistency in generaton of feff.inp by atoms

[Bruce Ravel]

Carlo, Peter,

There is certainly a problem with your example.  It seems likely that
any hexagonal group will have this problem.  Drat!

I am very busy this week with some administrative responsibilities,
but will look into the problem just as soon as I can and hopefully
announce a fixed atoms soon after that.

B

-- 
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