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["Anglade Pierre-Matthieu" <anglade@gmail.com>]

Hi,

It seems a little bit difficult to get the unit cell from those
informations sinc you miss the space group.
Suppose that the first number after the atoms is the number of its
image by symmetry. So you can try to find some the symmetries that
will result in a single FeI, 2 FeII ...
Yet all this is only a wild guess since I can't understand the 32e,
16d, and so on.

regards

PMA

On Mon, Sep 15, 2008 at 6:56 PM, Chaitanya Krishna <icymist@gmail.com> wrote:
> Hello all,
>
> Given the crystal structure information, like
>
> 11.11 11.11 11.11 90 90 90
> FeI 1 32e 0.29424 0.29424 0.29424
> FeII 2 16d 0.5 0.5 0.5
> Mo 3 48f 0.32151 0.125 0.125
> C 4 16c 0.0 0.0 0.0
>
> how can one easily get the primitive unit cell of the structure?
>
> Thanks,
> Chaitanya.
>



-- 
Pierre-Matthieu Anglade