how to convert the xyz file to cif

[Uzma Sattar]

Dear cp2k team.

i optimized the structure using the xtb method and log file is in xyz format.i cannot convert it into cif file or crystal structure.please help me to do that ,the strucutre file is attached.

[Alex Espinoza]

I used Vesta. I uploaded and did File > Export data > CIF. Hope this helps

On Tue, Oct 14, 2025 at 12:50 AM Uzma Sattar <uzmasa...@gmail.com> wrote:

Dear cp2k team.

i optimized the structure using the xtb method and log file is in xyz format.i cannot convert it into cif file or crystal structure.please help me to do that ,the strucutre file is attached.

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[Uzma Sattar]

Thankyou for your response. But you see there the structure exist at the center of the cell.it does not touch the boundary of the cell and when i built supercell from this unit cell no bonds formed between the unit cells.please let me help to resolve this issue.Thankyou