International Tables for Crystallography


Definitions for multi-block data files
James R. Hester, Antanas Vaitkus and Matthew R. Rowles. International Tables for Crystallography (2026). Vol. G, ch. 3.3 [ doi:10.1107/97809553602060001000 ]

Abstract

Complex data sets are most economically described using multiple data units. In CIF data files, separate data blocks do not inherit data or attributes from other data blocks. To relate data in separate data blocks, common data names are used. The multi-block dictionary provides definitions for those data names that, while unnecessary for single-block presentations of data described by the core dictionary, become important when data are distributed over multiple data blocks. It provides a set of category keys that transform Set categories to Loop categories in order to formalise the inter-block relationships.


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About International Tables for Crystallography

International Tables for Crystallography is the definitive resource and reference work for crystallography. The multi-volume series comprises articles and tables of data relevant to crystallographic research and to applications of crystallographic methods in all sciences concerned with the structure and properties of materials.