Re: Simultaneous refinement of multiple atoms sharing same site

2019-09-01 Thread Leonid Solovyov
>how three atoms, sharing the same xyz position, could be refined in terms of >their occupancies via FullProf One of many possible options is to set 11.0 for one atom and -10.5 for the two others. *** Leonid A. Solovyov Institute of Chemistry

Re: Simultaneous refinement of multiple atoms sharing same site

2019-09-01 Thread Alan Hewat
Even with neutron diffraction :-) you can only refine the scattering power (length) of each site. When you refine the occupancy of two atoms on a single site you are adding additional "information" by assuming that the site is fully occupied by one or the other. That may be true, or not. If the