<?xml version="1.0"?>
<molecule xmlns="http://www.xml-cml.org/schema">
<crystal>
<scalar title="a">8.781</scalar>
<scalar title="b">8.845</scalar>
<scalar title="c">10.171</scalar>
<scalar title="alpha">90.00</scalar>
<scalar title="beta">101.34</scalar>
<scalar title="gamma">90.00</scalar>
</crystal>
<atomArray>
<atom id="Fe1" xFract="1.0" yFract="0.0" zFract="1.0" elementType="Fe"/>
<atom id="N1" xFract="0.7619" yFract="0.0548" zFract="0.9299" elementType="N"/>
</atomArray>
</molecule>
However, if you want to make to of the full power of CML, you would not use the @title attributes on the <crystal>'s <scalar> elements, but use @dictRef instead. Dictionary references allow to make the semantics complete: it would explicitely say what you mean with 'a', or 'beta'. The CML project has setup a simple CML dictionary (namespaced: http://www.xml-cml.org/dict/cmlDict) which contains the concepts for these six unit cell properties. The example then becomes:
<?xml version="1.0"?>
<molecule xmlns="http://www.xml-cml.org/schema">
<crystal xmlns:cmldict="http://www.xml-cml.org/dict/cmlDict">
<scalar dictRef="cmldict:a">8.781</scalar>
<scalar dictRef="cmldict:b">8.845</scalar>
<scalar dictRef="cmldict:c">10.171</scalar>
<scalar dictRef="cmldict:alpha">90.00</scalar>
<scalar dictRef="cmldict:beta">101.34</scalar>
<scalar dictRef="cmldict:gamma">90.00</scalar>
</crystal>
<atomArray>
<atom id="Fe1" xFract="1.0" yFract="0.0" zFract="1.0" elementType="Fe"/>
<atom id="N1" xFract="0.7619" yFract="0.0548" zFract="0.9299" elementType="N"/>
</atomArray>
</molecule>
Jmol currently does not recognize, and thus ignore, this dictionary (bug #1543784).
