CML element crystal

Abstract	false (This can be used in an instance)
Nillable	false (Instance values cannot use xsi:nil)
Target Namespace	http://www.xml-cml.org/schema/cml2/core
Declared Namespaces	xmlns:val=http://www.w3.org/1999/XSL/TransformX xmlns:stm=http://www.xml-cml.org/schema/stmml xmlns:xsd=http://www.w3.org/2001/XMLSchema xmlns:xlink=http://www.w3.org/1999/xlink xmlns:cml=http://www.xml-cml.org/schema/cml2/core xmlns=http://www.xml-cml.org/schema/cml2/core

<xsd:element name="crystal" id="el.crystal">
    <xsd:annotation>
        <xsd:documentation>
            <div class="summary">
A container for crystallographic
cell parameters and spacegroup.
            </div>
            <div class="description">
                <p>
. Required if
fractional coordinates are provided for a molecule.
                </p>
                <p>There are precisely SIX child
                    <tt>scalar</tt>
s to represent the cell lengths
and angles in that order. There are no default values;
                </p>
            </div>
            <div class="example">
                <pre>
<cml title="crystal example">
<molecule id="m1">
<crystal z="4">
<scalar title="a" errorValue="0.001" units="units:angstrom">4.500</scalar>
<scalar title="b" errorValue="0.001" units="units:angstrom">4.500</scalar>
<scalar title="c" errorValue="0.001" units="units:angstrom">4.500</scalar>
<scalar title="alpha" units="units:degree">90</scalar>
<scalar title="beta" units="units:degree">90</scalar>
<scalar title="gamma" units="units:degree">90</scalar>
<symmetry id="s1" spaceGroup="Fm3m"/>
</crystal>
<atomArray>
<atom id="a1" elementType="Na" formalCharge="1" xyzFract="0.0 0.0 0.0" xy2="+23.2 -21.0"/>
<atom id="a2" elementType="Cl" formalCharge="-1" xyzFract="0.5 0.0 0.0"/>
</atomArray>
</molecule>
</cml>
                </pre>
            </div>
        </xsd:documentation>
    </xsd:annotation>
    <xsd:complexType>
        <xsd:sequence>
            <xsd:annotation>
                <xsd:documentation>
                    <div class="summary">
All 6 cell parameters must be given, even where angles are
fixed by symmetry. The order is fixed as a,b,c,alpha,gamma,beta and software can
neglect any title or dictRef attributes. Error estimates can be given if required.
Any units can be used, but the defaults are Angstrom (10^-10 m) and degrees.
.
                    </div>
                </xsd:documentation>
            </xsd:annotation>
            <xsd:element ref="scalar" minOccurs="6" maxOccurs="6"/>
            <xsd:element ref="symmetry" minOccurs="0"/>
        </xsd:sequence>
        <xsd:attribute name="z" type="xsd:nonNegativeInteger">
            <xsd:annotation>
                <xsd:documentation>
                    <p>
The number of molecules per cell. Molecules
are defined as the
                        <tt>molecule</tt>
which directly contains
the
                        <tt>crystal</tt>
element.
</p>
                </xsd:documentation>
            </xsd:annotation>
        </xsd:attribute>
        <xsd:attributeGroup ref="tit_id_conv_dictGroup"/>
    </xsd:complexType>
</xsd:element>

<cml title="crystal example">
  <molecule id="m1">
    <crystal z="4">
      <scalar title="a" errorValue="0.001" units="units:angstrom">4.500</scalar>
      <scalar title="b" errorValue="0.001" units="units:angstrom">4.500</scalar>
      <scalar title="c" errorValue="0.001" units="units:angstrom">4.500</scalar>
      <scalar title="alpha" units="units:degree">90</scalar>
      <scalar title="beta" units="units:degree">90</scalar>
      <scalar title="gamma" units="units:degree">90</scalar>
      <symmetry id="s1" spaceGroup="Fm3m"/>
    </crystal>
    <atomArray>
      <atom id="a1" elementType="Na" formalCharge="1" xyzFract="0.0 0.0 0.0" xy2="+23.2 -21.0"/>
      <atom id="a2" elementType="Cl" formalCharge="-1" xyzFract="0.5 0.0 0.0"/>
    </atomArray>
  </molecule>
</cml>

element {http://www.xml-cml.org/schema/cml2/core}crystal

Source

Documentation