[Ifeffit] Converting PDF files to CIF files for usage in Artemis

Carlo Segre segre at iit.edu
Mon Aug 8 18:12:08 CDT 2016

Hi Ed:

You do not need to start with a CIF file at all.  All you need is the 
space group, the lattice constants and the atomic positions.  You can then 
fillin the blanks for the Atoms program yourself.


On Mon, 8 Aug 2016, Ed Han wrote:

> Hello All,
> I apologize in advance if this is not the correct method to reply to the
> thread.
> Thank you for your replies and suggestions. I will look further into
> determining the atomic structure of the Hf-Al intermetallics through their
> papers.
> Once I obtain this information, how do I go about creating the actual CIF
> file? Can I just open up any arbitrary CIF file and then change the
> parameters and name to match that of the Hf-Al systems?
> Lastly, going through some CIF files from crystallography.net, I notice
> that some of the 3D models from the CIF has a different stoichiometry from
> the designated crystal. For example, I have attached a CIF file of SiO2
> that I have found; however, the 3D representation only has 1 Silicon atom
> and 1 Oxygen atom. Do you have any insight on this disparity?
> Regards,
> Ed Han

Carlo U. Segre -- Duchossois Leadership Professor of Physics
Interim Chair, Department of Chemistry
Director, Center for Synchrotron Radiation Research and Instrumentation
Illinois Institute of Technology
Voice: 312.567.3498            Fax: 312.567.3494
segre at iit.edu   http://phys.iit.edu/~segre   segre at debian.org

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