PHY.K02UF Molecular and Solid State Physics

CIF files and programs to visualize crystal structures

Crystal structure data is often stored in a CIF file. This is a text file that contains the asymmetric unit of the crystal, the symmetries of the space group, and a reference to the source where the data was first published. It is important to check the publication to see the conditions used during the experiment. Some experiments are performed at high temperatures or high pressures where the crystal structure can be different than at room temperature and ambient pressure. The links below will display a crystal structure and it's corresponding CIF file.

Open databases of CIF files are:

The TU Graz has subscriptions to the following crystal databases which can be used from a computer in the TU Graz domain:

If you download a cif file, you can open it by using any link above to open the JSmol viewer, then right click on the crystal structure and choose File -> Load -> Open local file. Freely available programs that can be used to draw crystals in 3D and calculate their diffraction patterns are Mercury and PowderCell.