From owner-chemistry@ccl.net Sat Oct  4 02:11:01 2014
From: "berger[*]chem.helsinki.fi" <owner-chemistry~!~server.ccl.net>
To: CCL
Subject: CCL: cif file -> full unit cell
Message-Id: <-50555-141004020537-21110-l/GvznfEo2jKzjpeqd4OjQ~!~server.ccl.net>
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Date: Sat, 4 Oct 2014 09:05:03 +0300
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Sent to CCL by: berger:_:chem.helsinki.fi
Dear all,

thank you very much for the various very helpful recommendations! I was
particularly happy with critic2 and mercury. The former allows text based
i/o and has lots of more functionality. especially the suggestion hit by
incident the very heart of the problem, which I didnt mention. I want to
generate quantum espresso input.

the other suggestion which was extremely helpful was mercury, it is gui
based but I could solve the problem with that one within less than 5
minutes(including installation).

thank you again all for all your suggestiones!
  Raphael

> Sent to CCL by: "Close, David M." [CLOSED%a%mail.etsu.edu]
> Prof. Berger:
>   This problem comes up from time to time.  I wrote a program based on old
> crystallographic programs like ORTEP, and ORFEE that allows you to
> generate as many unit cells as you need, based on the xyz coordinates of
> the atoms, and the symmetry of the unit cell.  The program was drawcrys,
> and is on the CCL archive.  The output can be viewed in GaussView, or
> ChemCraft, etc.
>   If you don't have a compiled version, I could easily generate output for
> you if you have the specifications of the unit cell.
>   Regards, Dave Close.
>
> -----Original Message-----
>> From: owner-chemistry+closed==etsu.edu:ccl.net
>> [mailto:owner-chemistry+closed==etsu.edu:ccl.net] On Behalf Of
>> berger%a%chem.helsinki.fi
> Sent: Friday, October 03, 2014 7:44 AM
> To: Close, David M.
> Subject: CCL: cif file -> full unit cell
>
>
> Sent to CCL by: berger%x%chem.helsinki.fi Der CCLers,
>
> I am searching for a tool (linux/text based prefered) which can read in a
> CIF file and generate to full unit cell contants from it (prefenentially
> in crystalographic coordinates).
>
> Thank you
>   R.
> Bergerhttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt>
>
>