CRYST

Crystallographic data. This is mainly for the unitcell, spacegroup, and crystallographic experimental data (e.g. wavelengths, etc.)

Content Model

• An optional XHTML description.
• An optional/repeatable list of ARRAY, XVAR and XLIST. These can be used to manage cell parameters (XVAR), matrices (ARRAY) and lists of matrices (XLIST), etc.

  Example:
  Cell lengths a, b, c in Angstroms. (optional) and
  Cell angles alpha, beta, gamma in Degrees. (optional).
  
  <XVAR BUILTIN=ACELL UNITS=Angstrom>10.23</XVAR>
  <XVAR BUILTIN=BCELL >20.34</XVAR>
  <XVAR BUILTIN=CCELL >23.34</XVAR>
  <XVAR BUILTIN=ALPHA >90.0</XVAR>
  <XVAR BUILTIN=BETA >98.23</XVAR>
  <XVAR BUILTIN=GAMMA >90.0</XVAR>
  

  Crystal system:
  <XVAR BUILTIN=CRYSTSYS> Monoclinic </XVAR>

  Spacegroup:
  <XVAR BUILTIN=SPACEGROUP>P21/c</XVAR>

  Convention:
  <XVAR BUILTIN=CONVENTION>H-M</XVAR>

  Principal/unique axis of spacegroup: X, Y or Z
  <XVAR BUILTIN=AXIS>Y</XVAR>

  Number of molecules per unit cell.
  <XVAR BUILTIN=ZNUM>4</XVAR>

Content

• array -- A very flexible matrix/array/geometry container.
• xhtml -- A hypertext container for use in TecML and CML.
• xlist -- A very flexible generic list/tree/table container.
• xvar -- A generic, flexible, container for scalar information.

ATTRIBUTES
CONTENT DECLARATION

Tag Minimization

Open Tag: REQUIRED
Close Tag: REQUIRED

Parent Elements

• mol -- Toplevel container for molecular information.

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