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.

Carlo

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@iit.edu   http://phys.iit.edu/~segre   segre@debian.org

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