Thanks a lot for the answer!
Apologize for not making myself very clear. Actually I am refining some
layered manganites data, I have non special postion Mn atoms(4 in one unit
cell for the magnetic phase of Space group P1), I need to make them in
the same position as the Mn in the atomic structure phase(only one in the
unit cell (I4/mmm) ).
Thanks again!
Best,
Xiangyun Qiu
On Thu, 17 May 2001, Radaelli, PG (Paolo)
wrote:
> Dear Xiangyun Qiu,
>
> the easiest thing is to create a new purely magnetic phase containing only
> Mn and with P1 symmetry. Since Mn is in a special position, you don't need
> to refine the coordinates. You'll have to constrain the reciprocal lattice
> tensor parameters and the phase fraction between the two phases. The latter
> are inversely proportional to the cell volume. Tricky but a good
> exercise...
>
> Paolo Radaelli
>
Xiangyun
*********************
Xiangyun Qiu
Dept. of Physics & Astronomy
MSU East Lansing, MI
Http://www.msu.edu/~qiuxiang
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