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International
Tables for Crystallography Volume G Definition and exchange of crystallographic data Edited by S. R. Hall and B. McMahon © International Union of Crystallography 2006 |
International Tables for Crystallography (2006). Vol. G. ch. 2.5, p. 56
Section 2.5.5.8. Definition example 8: equivalent items
a
School of Biomedical and Chemical Sciences, University of Western Australia, Crawley, Perth, WA 6009, Australia, and bBCI Ltd, 46 Uppergate Road, Stannington, Sheffield S6 6BX, England |
As with the preceding example definition, this example concerns anisotropic atomic displacement parameters. Fig. 2.5.5.8![[link]](/graphics/greenarr.gif)
shows the definition of the component items _atom_site_aniso_U_ that comprise an irreducible set of matrix elements. The key item in a list of ATOM_SITE_ANISO items is _atom_site_aniso_label. This definition illustrates how the attributes _related_item and _related_function are used to identify the similar data items _atom_site_aniso_B_ that are atomic displacement parameters related by a simple conversion factor. Other attributes used to specify data relationships are described in Section 2.5.6 below.
![[Figure 2.5.5.8]](/figures/Gafig2o5o5o8thm.gif)
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