Hello Phil,
I went ahead and explicitly applied that +0.5*a translation. Worked like a
charm.
My excuse for not trying earlier? Within the project, I have dealt with
many additional complex crystals, and have gotten used to simply "hopping
crystals", i.e. refine the same structure in the highly isomorphous
lattices, without molecular replacement. In one case I had to initially
resort to rigid body rather than restrained refinement. This time, even
rigid body refinement did not succeed. It turns out that after the origin
shift, some distances between equivalent atoms of the two structures
exceeded 3A, more than I expected after looking at the cell constants.
Thank you,
W.
