[Ifeffit] Atoms & Feff for Ferrihydrite Structure

Dear all, Using Atoms (latest version of Artemis), I tried to calculate a Feff input file based on a recently published structure for 6-Line Ferrihydrite (Michel et al, Science, 2007). Attached: Atoms input file generated with Artemis. For all three Fe sites as core (Fe1 and Fe2 octahedral, Fe3 tetrahedral), running Atoms yields Feff files with "overlapping atoms" located close to each other. The Artemis error messages after running Feff suggests that a shift vector may be needed in order to obtain correct Feff input files. As a "non-crystallographer", I would be grateful for advice on how this problem can be solved. Best regards, Andreas