How to Get Coordinates and Lattice Vectors for a Crystal Structure

1. Find out space group, Wyckoff fractional coordinates, lattice vectors and angles (from paper or database).
2. Create Crystal input file in XCrysden.
3. Add TESTGEOM keyword to Crystal input file.
4. Run Crystal.
5. Compare coordinates against database coordinates.

Crystallographic Databases

• NRL Crystal Lattice Structures
• Bilbao Crystallographic Server
• American Mineralogical Society Crystal Structure Database

William Parker
Department of Physics
the Ohio State University
Created by: wparker at mps dot ohio dash state dot edu
Last Modified: