I do not feel qualified to categorically state that it cannot be done like that, but your struct file does look decidedly strange to me. How did you arrive at the individual metal layers - at least the aluminum sublattice looks a bit unusual, with some of the Al-Al distances about half the value in elemental Al. Did you just scale everything to the lattice constant of alpha iron to make it "fit" by any chance ? -- Dr. Martin Kroeker mar...@ruby.chemie.uni-freiburg.de c/o Prof.Dr. Caroline Roehr Institut fuer Anorganische und Analytische Chemie der Universitaet Freiburg
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