Peter,
Thanks for the file. Turns out I had to add the <?xml version="1.0" ?> tag and remove the <crystal> section before I could get Jmol to read it.
This is a Jmol feature and has been logged (I think). The XML version should not be required and is, I think, now removed. The <crystal> also stopped Jmol performing and needs to be fixed.
Also, the appears to be a typo in the CML documentation at http://www.xml-cml.org/dtdschema/cmlCore/HTMLDOCS/ Under the <crystal> section, the documentation says that the lattice angles must be specified in the order alpha, gamma, beta, but the example posted therein, as well as all of the files I've found on the site there, have the angles specified in the order alpha, beta, gamma. Minor quibble, I realize.
This is serious - our fault - and must be fixed. The order must be alpha, beta, gamma.
CML has really turned out to be a nice format. I confess that I haven't looked at it in a year or so, and I'm really impressed with its flexibility. I've decided to stop using .xyz format as my standard and will start using .cml for everything.
Thanks. CML is extremely flexible which brings benefits and drawbacks. The benefits are that anyone can represent what they want. The drawbacks are that there needs to be code that supports it. We are gradually getting a critical mass of code in the CML/CDK toolset with help from Openbabel, JOELib, etc.
P.
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