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

Matthew Marcus mamarcus at lbl.gov
Mon Aug 8 18:02:44 CDT 2016

Use ATOMS, which lets you define the structure by filling in a form, then save as an ATOMS .inp file.  You don't need the .cif.  I forget whether ATOMS
can save as .cif.

The crystallographic symmetry rules will duplicate the O atom for you.  The CIF only shows symmetry-inequivqlent atoms.

On 8/8/2016 3:44 PM, 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 <http://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
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