Chapter 2.4 Specification of the Molecular Information File (MIF)

Definition and exchange of crystallographic data

First Online Edition (2006)

Part 2. Concepts and specifications

  1. F. H. Allen1,
  2. J. M. Barnard2,
  3. A. P. F. Cook2,
  4. S. R. Hall3

Published Online: 1 JAN 2006

DOI: 10.1107/97809553602060000730

International Tables for Crystallography

International Tables for Crystallography

How to Cite

Allen, F. H., Barnard, J. M., Cook, A. P. F. and Hall, S. R. 2006. Specification of the Molecular Information File (MIF). International Tables for Crystallography. G:2:2.4:44–52.

Author Information

  1. 1

    Cambridge Crystallographic Data Centre, 12 Union Road, Cambridge, CB2 1EZ, England

  2. 2

    BCI Ltd, 46 Uppergate Road, Stannington, Sheffield S6 6BX, England

  3. 3

    School of Biomedical and Chemical Sciences, University of Western Australia, Crawley, Perth, WA 6009, Australia

Publication History

  1. Published Online: 1 JAN 2006


The Molecular Information File (MIF) is a data-exchange format for chemical structure utilising the STAR File format described in Chapter 2.1. The current implementation addresses the core requirements for representing a two-dimensional molecular structure, with limited facilities for describing stereochemistry and the molecular geometry at stereogenic centres. The approach is complementary to that of the crystallographic information file (CIF) but the two formats use different subsets of the full STAR syntax and are therefore not fully compatible. A brief historical review is given of the evolution of MIF from the concepts of the Standard Molecular Data format of the late 1980s. After an account of the file structure and syntax, examples are given of representing atoms, bonds and molecules; of the ability of the format to accommodate a variety of bond-type assignments (including the simultaneous description of bonding by different schemes); the mechanism for describing and managing structural templates (e.g. ligands, functional groups, amino-acid units etc.); and stereochemical descriptors. There is also an account of the use of MIF as a database-query language.


  • MIF specification;
  • Molecular Information File specification;
  • chemical structure;
  • molecular structure;
  • save frames;
  • looped lists;
  • data blocks;
  • global blocks;
  • bonding conventions;
  • stereochemistry;
  • stereogenic geometry