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["Chaitanya Krishna" <icymist@gmail.com>]

Hi,

Assuming you do know the space group, how can I get the primitive cell.

I forgot to mention the space group in the previous mail. It is F d -3
m. Number 227. The 32e, 16d, etc are the Wyckoff positions.

Regards,
Chaitanya.

On Tue, Sep 16, 2008 at 10:22 AM, Anglade Pierre-Matthieu
<anglade@gmail.com> wrote:
> 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
>