Dear All, I am studying the local disorder caused in CoGa alloy (B2: CsCl structure) due to ball-milling; it is expected that Ga atoms substitute most of the Co atoms in the Co sublattice after prolonged milling. In order to model this "anti-site" disorder (occupation of Ga atoms on the Co sites) in ATOMS, I am considering to change the occupancies at the corresponding sites as given below: Before ball-milling: site a: occupancy of Ga = 1 site b: occupancy of Co = 1 (standard .cif data) After ball-milling (assuming 80% anti-site concentration): site a: occupancy of Ga = 0.2 (plus compensating vacancies) site b: occupancy of Co = 0.2 site b: occupancy of Ga = 0.8 Could anyone suggest if this approach is reasonable. Many thanks ... Regards, Shashwat