XYZ CIF
File conversion

Convert XYZ to CIF

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Is it possible to convert XYZ to CIF?
Yes - XYZ converts to CIF.

For crystallography you'll usually need a unit cell, which plain XYZ doesn't carry - use extended XYZ (lattice on line 2) and convert via ASE/Open Babel to CIF.

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Tested on macOS, Windows & Linux
Last verified Oct 2026

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How to convert XYZ to CIF

Converting a .XYZ file to .CIF lets you open the content in software that prefers the .CIF format, though some details may change compared with the original. We are still putting together the list of programs that handle .XYZ files.

A full step-by-step guide for this conversion is on the way; the information above is drawn straight from our database.

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