Standard Crystallographic File Structure-87

CIF (Crystallographic Information File): A Standard for Crystallographic Data Interchange

The Crystallographic Information File (CIF) uses the self-defining STAR file structure. This requires the creation of a dictionary of data names and definitions. A basic dictionary of terms needed to describe the crystal structures of small molecules was approved in 1991 and is currently used for the submission of papers to Acta Crystallographica C. A number of extensions to this dictionary are...

The Crystallographic Information File (CIF)

CRYSTMET—The NRCC Metals Crystallographic Data File

CRYSTMET is a computer-readable database of critically evaluated crystallographic data for metals (including alloys, intermetallics and minerals) accompanied by pertinent chemical, physical and bibliographic information. It currently contains about 60 000 entries and covers the literature exhaustively from 1913. Scientific editing of the abstracted entries, consisting of numerous automated and ...

The Macromolecular Crystallographic Information File (mmCIF)

Introduction The Protein Data Bank (PDB) format provides a standard representation for macromolecular structure data derived from X-ray diffraction and NMR studies. This representation has served the community well since its inception in the 1970's (Bernstein et al. 1) and a large amount of software that uses this representation has been written. However, it is widely recognized that the curren...

Specification of an extensible and portable file format for electronic structure and crystallographic data

Specification of an extensible and portable file format for electronic structure and crystallographic data. Abstract In order to allow different software applications, in constant evolution, to interact and exchange data, flexible file formats are needed. A file format specification for different types of content has been elaborated to allow communication of data for the software developed with...