Dear Wien2k users, I have created a B type 32 atom supercell (2x2x2) with a structure file having space group 225 for a compound of the type AO2. Atom A occupies the corners of the cube and O occupies the tetrahedral sites.
Now, I want to add an interstitial atom O at the body centre position that is at (0.5,0.5,0.5) to create AO2+x In the supercell, A atoms have 16 diff positions and O also have 16 with multiplicity=2. There is no position in the structure file with the atomic positions (0.5,0.5,0.5) Can anybody help me as to how to create this interstitial? Thank you Suddhasattwa -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20101112/c5112f20/attachment.htm>