Documentation for Chemical Markup Language (CML)
Definition Type: Element
Name: crystal
Namespace: http://www.xml-cml.org/schema
Containing Schema: schema.xsd
Abstract
Documentation:
A crystallographic cell. Required if fractional coordinates are provided for a molecule. Originally there were precisely SIX child scalars to represent the cell lengths and angles in that order. There are no default values; the spacegroup is also included. This is now deprecated and replaced by cellParameter 2006-03-06 PMR: added cellParameter child
Collapse XSD Schema Diagram:
Drilldown into symmetry in schema schema_xsd Drilldown into cellParameter in schema schema_xsd Drilldown into scalar in schema schema_xsd Drilldown into dictRef in schema schema_xsd Drilldown into dictRef in schema schema_xsd Drilldown into convention in schema schema_xsd Drilldown into convention in schema schema_xsd Drilldown into id in schema schema_xsd Drilldown into id in schema schema_xsd Drilldown into title in schema schema_xsd Drilldown into title in schema schema_xsd Drilldown into z in schema schema_xsd Drilldown into z in schema schema_xsdXSD Diagram of crystal in schema schema_xsd (Chemical Markup Language (CML))
Collapse XSD Schema Code: 
<xsd:element name="crystal" id="el.crystal">
    <xsd:annotation>
        <xsd:documentation>
            <h:div class="summary" xmlns:h="http://www.w3.org/1999/xhtml">A crystallographic cell.</h:div>
            <h:div class="description" xmlns:h="http://www.w3.org/1999/xhtml">Required if fractional coordinates are provided for 
				a molecule. Originally there were precisely SIX child <h:tt>scalar</h:tt>s to represent 
				the cell lengths and angles in that order. There are no default values; the 
				spacegroup is also included. This is now deprecated and replaced by cellParameter
			</h:div>
            <h:div class="curation" xmlns:h="http://www.w3.org/1999/xhtml">2006-03-06 PMR: added cellParameter child</h:div>
            <h:div class="example" href="crystal1.xml" xmlns:h="http://www.w3.org/1999/xhtml" />
        </xsd:documentation>
    </xsd:annotation>
    <xsd:complexType>
        <xsd:sequence>
            <xsd:annotation>
                <xsd:documentation>
                    <h:div class="description" xmlns:h="http://www.w3.org/1999/xhtml">OLD STYLE: All 6 cell parameters must be given, even where 
						angles are fixed by symmetry. The order is fixed as a,b,c,alpha,beta,gamma
						 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.</h:div>
                    <h:div class="description" xmlns:h="http://www.w3.org/1999/xhtml">NEW STYLE: Two cellParameter children are given</h:div>
                </xsd:documentation>
            </xsd:annotation>
            <xsd:choice minOccurs="0" maxOccurs="1">
                <xsd:element ref="scalar" minOccurs="6" maxOccurs="6" />
                <xsd:element ref="cellParameter" minOccurs="1" maxOccurs="2" />
            </xsd:choice>
            <xsd:element ref="symmetry" minOccurs="0" />
        </xsd:sequence>
        <xsd:attributeGroup ref="z" />
        <xsd:attributeGroup ref="title" />
        <xsd:attributeGroup ref="id" />
        <xsd:attributeGroup ref="convention" />
        <xsd:attributeGroup ref="dictRef" />
    </xsd:complexType>
</xsd:element>
Collapse Child Elements:
Name Type Min Occurs Max Occurs
scalar nsA:scalar 6 6
cellParameter nsA:cellParameter 1 2
symmetry nsA:symmetry 0 (1)
Collapse Child Attributes:
Name Type Default Value Use
z nsA:z (Optional)
title nsA:title (Optional)
id nsA:id (Optional)
convention nsA:convention (Optional)
dictRef nsA:dictRef (Optional)
Documentation for Chemical Markup Language (CML)

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