Describes CIF, the data exchange standard of crystallography. Provides: information for scientists who wish to record or use the results of a single-crystal or powder diffraction experiment; the data ontology necessary for designing interoperable computer applications; accompanying software including machine-readable CIF dictionaries, libraries and utility programs.
An essential guide and reference to CIF for programmers, data managers handling crystal-structure information and practising crystallographers.
CIF dictionaries provide a formal taxonomy of crystallographic terms and ideas. Dictionary entries are constructed in a structured machine-readable manner that facilitates validation and structuring of data. New entries may be devised for public or private dictionaries. A candidate data-name definition should fulfil the following conditions: (i) describe a specific and well defined concept: precision of definition is essential for an effective interchange mechanism; (ii) have appropriate granularity: data names can define a very small piece of information (a standard uncertainty on a particular physical measurable) or a very large amount (the text of a scientific paper). An appropriate choice should be made (and for DDL2 formalized through membership of subcategories, category and category groups, as appropriate); (iii) have well defined relationships with other data items (through its assigned category membership and parent/child links); for DDL2 the prior construction of a formal entity/relationship schema may be helpful ; (iv) constraints on the data type and permissible values should be provided where applicable; (v) the name chosen should be globally unique; this is achieved through monitoring of names in public dictionaries by a regulatory committee (COMCIFS) and by registering of prefix strings for exclusive use in local dictionaries. Some thought may need to be applied to the choice of DDL appropriate for a candidate dictionary.
Canonical data descriptors and their attributes are presented in machine-readable data dictionaries.
McMahon, B. (2006). General considerations when defining a CIF data item. International Tables for Crystallography, Vol. G. Definition and exchange of crystallographic data, 1st online ed., ch. 3.1, pp. 73-91. Chester: International Union of Crystallography. [doi: 10.1107/97809553602060000733]