Hello,

The structural data contained in the cif file is not quite possible to create just as easily. Structural data are always the result of structural analysis. Data for a molecule is not enough, data for a complete crystal is needed. The necessary cif files can be downloaded or obtained from structural data databases. There are several of them and they are differently focused. it is usually a good idea to start searching in the COD database. If this is not enough then it comes to CSD for organic compounds, ICSD for inorganics etc. Organics is a complex matter given the sometimes complex nomenclature.

https://en.wikipedia.org/wiki/List_of_chemical_databases

Dear Monir Uzzaman,

Take a look at the entire procedure going from link to link down:

A guide to CIF for authors:

https://www.iucr.org/__data/assets/pdf_file/0019/22618/cifguide.pdf

How do I create a .CIF file?

Here are the relevant parameters:

CIF file:

https://docs.quantumatk.com/tutorials/cif/cif.html

https://www.researchgate.net/post/What-software-can-be-used-to-visualize-CIF-files-and-modify-them-to-create-a-new-CIF-files

https://www.researchgate.net/post/how_to_obtain_correct_CIF_file

Dear Monir Uzzaman,

Here below is a video as to how to create a CIF file

https://www.youtube.com/watch?v=tJKm6cFP0sE

You can take a shortcut approach by writing a PROLOG procedure to execute the CIF file! Also, kindly visit this link for an alternative https://www.researchgate.net/deref/https%3A%2F%2Fwww.youtube.com%2Fwatch%3Fv%3DtJKm6cFP0sE