Tables for
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. 139

Section Block pointers

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: Block pointers

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CIFs for modulated and (in particular) composite structures often need several linked data blocks. For example, the average structure of a modulated phase refined using only the main reflections could be reported in one data block and then the results of the refinement of the complete structure using all the reflections could be added as a separate data block at a later stage. Similarly, each substructure in a composite structure can be fully described in a separate data block. It is therefore essential to keep all these blocks together, since all of them together describe the composite structure. Block pointers are described in the core CIF dictionary, but they need to be used with particular care in msCIFs. Therefore, the msCIF dictionary gives additional guidelines for naming the data blocks, as the aim (as in pdCIF) is to define unique names. Example[link] shows how the structure of (LaS)1.14NbS2 can be represented using several data blocks. In this example, the block named 1997–07-24|LaSNbS2|G.M.| is linked to those in the loop below.

Example Relationship between data blocks in an msCIF.

[Scheme scheme43]

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