You are welcome to use CrystalDiffract-generated data or media in any of your publications: there is no separate licensing agreement or fee for this providing that you acknowledge the use of this software. A suitable example would be:

"Generated using CrystalDiffract® (CrystalMaker Software Ltd, Oxford, UK, http://crystalmaker.com/crystaldiffract)"

Please remember to include the registered trademark symbol ® after the application name: this is important, for legal reasons.