Check whether the given/used space group permits the atom positions or not. There are some fixed atomic positions for a given space group which you can't change.

Try to elaborate your problem so that community can help you more.

Hello Vinay,

I was eventually able to carry out the refinement. I think the problem had to do with the library match i selected which had no valid atomic positions. Will still carry out more studies to have a better understanding of the process. Thanks

Do you really do structure refinement or rather quantitative phase analysis?

We would like to do a quantitative phase analysis of some samples. We know the phases present as we had characterised them by FTIR previously. However we get this same message of no valid atom positions for multiple compounds selected from the library. It would be good to know why it does this. Has it something to do with the raw diffractogram? Should we smooth the diffractogram? We have tried to view youtube videos on this but it is not easy to perform these. The tutorial example worked but the cheat here is that it is a preloaded sample diffractogram which I expect works perfectly but when we come to a real sample we obtain unfortunately this error message. It may be to do with the database but am unsure.

I encountered the same problem, "no valid atom positions available."

You should get crystal structure information from available sources and create an ideal crystal.

You can acquire required information on www.materialsproject.org or any other useful sites.

As a last word, check attached file.

Hope to solve your problem.

You have to checked your data base in "manage data base" in HSP. Then you have to comvert your data base from PDF to CIF files. Or if you have already a data base in CIF files, choose it.

I have the same problem too !

When you convert the pattern to phase, click on refinement control. If you expand the unit cell option, you will see atomic coordinates. There you can add a new atom and their corresponding Wyckoff position according to your phase. You can download the CIF file of your material and take Wyckoff position from there and add in the atomic coordinates section of Highscore plus. After that, you may be able to proceed with the analysis.

Dear Opeoluwa Fasanya ,

If you still haven't solved your problem, here's a tip.

When this message appears, go to the atomic coordinates, select the atom that has a problem, and choose zero for the oxidation state. For me it always works. Hug.