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

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

Section 3.4.3.3.3. Special modulation functions

G. Madariagaa*

aDepartamento 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[link]).








































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