ICSD for WWW

Export Formats

The "Details" form for a single entry can be used to export the data for that entry to files with a choice of formats - CIF, Shel-X, FullProf, PowderCell...

Notes:

These ASCII text files use line endings for Unix/Linux except for that of PowderCell, which has Windows line endings. Many applications accept various line endings, but if you see a single line of text, you probably need to convert the line ending; there are small applications to do this. For example Windows "notepad" can't handle Unix line-endings, but Windows "wordpad" can.

If you associate a particular application with a type of file such as *.cif, you can often open the exported data directly into the application. Otherwise, save the exported data as a file and open it with a text editor or other application.

CIF format

The CIF format is the standard defined by the IUCr. You are advised to check the CIF file using one of the free CIF syntax checkers e.g. CCDC's free Encifer. You should in particular check the symmetry operations, for example by using CCD's Mercury molecular plotting application. Some journals (eg IUCr's Acta Cryst) publish the original CIF files, and these should be used when available rather than these CIF files re-generated from the ICSD data.

Shel-X format

The Shel-X format can be checked using the SoftBV WWW tool. You should in particular check the generated symmetry operations.

FullProf format

The FullProf data should be checked and edited before use, but should provide a quick start for using Fullprof or the associated WinPLOTR application, which is a convenient graphical interface to FullProf.

PowderCell format

PowderCell is a DOS/Windows application that can also be used for drawing inorganic structures. It uses its own special format, which we have been asked to include.

Old ICSD format

We have been asked to include export in the old CRYSTIN based ICSD text format for backwards compatibility.