Hello Safaa S'Hidaoui

Are you referring to data like this picture? If so, it's not possible to make a powder refinement. But there is single crystal refinement, which is different from powder refinement.

Feel free to reply if you need help.

Best regards

Ricardo Tadeu

To refine the Rietveld analysis of a powder pattern, input structural data of all phases present are required. It is not important for this structural data whether it was obtained using single crystal, powder, synchrotron, electron, etc. diffraction. Without the space group, lattice parameters and atomic positions, nothing can be refined.

Hello Dalibor Matýsek,

First, I would like to thank you for your response. I have the space group and the lattice parameters, along with the ASCII file containing the powder X-ray diffraction data.

Dear Safaa S'Hidaoui,

For refinement, the coordinates of the atoms in the unit cell are also needed. Without this, you can probably only do Pawley or LeBail fitting, which is just an extraction of intensities (input for the actual structural analysis), not a refinement of the structure. This only refines the lattice parameters, nothing more.

Your material does not have a published cif file yet?

Hello Safaa S'Hidaoui

So, you have the information about the crystal, and the powder XRD result. We can try to do a "usual" powder Rietveld Refinement to match the profile with the result. I can help if you want.

Best regards,

Ricardo Tadeu