# Problems with finding the unit cell from a CIF file and extracting XYZ coordinates using a software

I got hold of a CIF file for a material that I am interested in. I am trying to isolate the xyz coordinates of the molecules. However, when I open the CIF file in VESTA, I get a near-infinite periodic structure. See the attached image:

Furthermore, in VESTA, if I go to edit -> crystal structure -> systems and then choose molecule, I can reduce the system to a molecule. However, it looks quite weird, especially in regards to side groups. I believe that two possible representations of the side groups might have gotten super-imposed on each other. See the attached picture. Is there a way to fix this?

From the CCDC website, I was able to get a proper image of the unit cell I am looking for.

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The CDCC webpage with the CIF file is available in this link.

I am using VESTA and I have access to pyMOL, GaussView and the free version of Mercury. Ideally I would like to isolate the xyz coordinates of one of the dimers in the unit cell, is there an easy way to do this?

• I think that you need to change the title of your post. It began as a visualization problem and ended with "how to export to xyz". Regarding this question, please take a look at a very similar post here
– Camps
May 20 at 17:43
• +1 But please do take a look at my edits so that others don't have to do this type of work in the future to keep our standards up. For example, the word "I" always has to be capitalized. May 20 at 17:54
• Thank you for your edits. I will try to keep this in mind, English is not my first language so it is not always easy for me to formulate questions . I will try to not inconvenience the community with my errors again. May 24 at 9:31