[Ifeffit] Atoms & Feff of cofe2o4

Dear all I have one question about crystal structure construction: our lab want to simulate exafs spectrum of CoFe2o4. For the normal spinel structure, the Co is at the Td site and Fe is at the Oh site. The number of ions (Co) in Td is only half amount of the ions (Fe) in Oh site. However, the case we are especially interested in is the inversed spinel form (which means we want to put the Co2+ in the Oh site). In this case, all the Td will be Fe, but the Oh will be Co+Fe. How can I create the atom page to do the theoretical calculation? Thanks!! TaiYen Chen 979-739-7772 Department of Chemistry Texas A&M University P.O. Box 30012 College Station, TX 77842-3012 Visit us on the web at http://www.chem.tamu.edu