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I am facing an issue while converting .cif/.vesta files into .xyz and .vasp format in which the original space group of the unit cell/super cell crystal automatically gets converted to the $P1$ space group. After converting to .xyz, when I try to redefine space group through edit --> edit data --> unit cell, the structure gets completely ruined.

How can I redefine space group after converting to .xyz without ruining the crystal structure? If this is not possible, can I label atoms without converting from .vesta to `.xyz format? Vesta does not index/label atoms that are transformed from unit cell to supercell/bulk structure.

Vesta file

.vesta file with space group and lattice parameter

xyz, incorrect lattice parameters

.xyz file with ruined space group and lattice parameters

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    $\begingroup$ By default importing file will be P1 structure. You can export to POSCAR and check symmetry using vaspkit/spglib/ASE. It will be same space group as import file $\endgroup$ Feb 18, 2022 at 17:30
  • $\begingroup$ +1 and welcome to our new community! Thank you for contributing your question here and we hope to see much more of you in the future!!! @pranavkumar why not write a full answer? Comments are temporary, "there's no version history and when they're deleted they cannot be brought back". $\endgroup$ Feb 18, 2022 at 18:27
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    $\begingroup$ When you convert to XYZ, all the crystal/symmetry information is lost. $\endgroup$
    – Camps
    Feb 18, 2022 at 19:16
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    $\begingroup$ @Camps do you think you can write an answer? user14295847, have you figured this out now? Please give us an update! $\endgroup$ Sep 2, 2022 at 21:31
  • $\begingroup$ This post appears to be abandoned (OP hasn't returned since shortly after posting). It can be reopened if OP returns and expresses renewed interest. $\endgroup$
    – Tyberius
    Sep 24, 2022 at 19:36

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