Special modulation functions

Madariaga, G.

doi:10.1107/97809553602060000736

International
Tables for
Crystallography
Volume G
Definition and exchange of crystallographic data
Edited by S. R. Hall and B. McMahon

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International Tables for Crystallography (2006). Vol. G. ch. 3.4, p. 136

Section 3.4.3.3.3. Special modulation functions

G. Madariaga^a ^*

^a Departamento de Física de la Materia Condensada, Facultad de Ciencia y Tecnología, Universidad del País Vasco, Apartado 644, 48080 Bilbao, Spain
Correspondence e-mail: gotzon.madariaga@ehu.es

3.4.3.3.3. Special modulation functions

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Data items in these categories are as follows:

(a) ATOM_SITE_DISPLACE_SPECIAL_FUNC [Scheme scheme29]

(b) ATOM_SITE_OCC_SPECIAL_FUNC [Scheme scheme30]

The bullet ( $[\bullet]$ ) indicates a category key. The arrow ( $[\rightarrow]$ ) is a reference to a parent data item.

Several data items cover modulation functions that are not expressed as Fourier expansions. The examples in the current msCIF dictionary are restricted to the one-dimensional modulations (sawtooth displacive and occupational crenel functions) implemented in the program JANA2000 (see Section 3.4.2).

References

International Tables for Crystallography (2006). Vol. G. ch. 3.4, p. 136