On Oct 17 2004, Miguel wrote:
Peter & Miguel wrote:
>> > - translation. By default Jmol moves all the atoms into the unit >> > cell (0,0,0)-> (1,1,1).
>>
>>Q: Do these files have cartesian coordinates or fractional coordinates?
>
> CIFs normally have fractionals
>
>
>>Q: Can you send me a small sample file off-list?
>
> attached
Peter,
I do not see that Jmol is moving all the atoms into the unit cell.
This sample file contains some atoms that negative y and z fractional coordinates.
When I say 'set unitcell on' in Jmol I see that there are atoms outside the box.
Also, I took a brief look at the code and I don't see any place where this type of translation is taking place.
It is possible that we have an unusual setting for Jmol - if so I apologize. I don't have the file immeddiately so I've copied Billy. Billy can you send Miguel a page where all the atoms are packed into the cell - include the HTML and the CML (and also note the version of applet)
Thanks
P.
Please advise.
Miguel
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