I am looking into double perovskite materials. One of the possible materials is $\ce{Cs4CuSb2Cl12}$. Now, although there are a few papers which have done ab intio calculations but none of the common open databases have a CIF for this structure(COD and materials project). The paper which I am currently looking into has submitted their data to ICSD, but I do not have access.

Due to which I have decided to start working on my own cif file. An older answer gave a brief description on how to do this using VESTA (and I am also comfortable with the software), but I still have some doubts. Mainly how does one calculate the spatial coordinates of each atoms and how do we add the term U (which I suppose is the energy of some sort)?

If anyone has any idea how I can obtain a CIF or how to go about finding the coordinates and finally making a CIF (please also mention what other information is needed apart from the space group and lattice parameters)

  • $\begingroup$ Why not try contacting the authors? Also it seems the paper has given a good amount of information regarding the bond lengths in the free supplementary information section. Also, there is another software called Avogadro which as I remember can be used to draw the unit cell which can later be optimized using DFT. $\endgroup$
    – PBH
    Commented Sep 26, 2021 at 15:55
  • 1
    $\begingroup$ @PBH I have actually contacted the author and hopefully they will be sending me the cif file. But I actually wanted to learn too, thanks for mentioning Avogadro, I will take a look. But the question still remains how to get the coordinates of each respective atom. I have started to study crystallography(in more depth) and stuff like wikcoff positions but not really sure if I am headed in the correct direction $\endgroup$ Commented Sep 27, 2021 at 7:12
  • $\begingroup$ ICSD structures can also be obtained from the Cambridge Crystallographic Data Centre (CCDC). The structure in the paper you mentioned is available from here $\endgroup$ Commented Oct 5, 2021 at 3:52
  • $\begingroup$ @ParmeetSinghEP066 was Rashid's last comment helpful? $\endgroup$ Commented Dec 15, 2021 at 7:49
  • $\begingroup$ This question appears to be abandoned. It can be reopened if OP addresses questions/suggestions in the comments or anyone else wants to give an answer. $\endgroup$
    – Tyberius
    Commented Jan 14, 2022 at 3:12


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