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Report on the Open Commission Meeting on

International Tables for Crystallography

XVIIIth IUCr Congress at Glasgow, August 6, 1999
Session Chair: Theo Hahn, RWTH Aachen, Germany
Session Co-chair: Uri Shmueli, Tel Aviv University, Israel

Short description

A major development in the publication of the series International Tables for Crystallography, communicated at this Meeting, is the decision to translate all the forthcoming volumes and new editions of the series to electronic form, so that the series will keep up with modern standards of publication. This has already been accomplished for the second edition of Volume B and will be followed for all the others.  The electronic versions of the volumes are, and will be, based on computer-residing text in SGML (Standard Generalized Markup Language) and Figures in conventional computer-readable format. Some tabular material will be converted to computer-readable files by other means.

    A short outline of the status of the various volumes follows.

The status of the fifth, revised edition of Volume A : Space-Group Symmetry was discussed by its Editor, Theo Hahn. After a brief publication history of Volume A, the inclusion of a new Section 9.4 Some further properties of lattices, by B. Gruber, was announced. The new glide-plane symbol 'e', introduced in the fourth edition, will be incorporated in the forthcoming fifth edition wherever appropriate.
    Large parts of Volume A, which were hitherto typeset 'by hand', will be printed from computer-readable material. This pertains mainly to the space-group tables (Sections 6 and 7) which will be available as LaTeX files, prepared by Mois Aroyo and Preslav Konstantinov in Sofia, Bulgaria.  The text sections of the volume are being converted to SGML files.
    The fifth edition of Volume A, containing the above innovations, is expected to be published in the fall of 2000. This new edition will also be the basis for the preparation of the fifth edition of the Brief Teaching Edition of Volume A.

The status of Volume B: Reciprocal Space was reported by its Editor, Uri Shmueli.  The forthcoming second revised and enhanced edition of this Volume contains (i) major revisions of a large part of the first edition, and (ii) five new contributions, listed below:

        B.1.5.   Crystallographic viewpoints in the classification of space-group representations
(by M. I. Aroyo and H. Wondratschek).

        B.2.5.7. Direct methods in electron crystallography  (by D. L. Dorset).

        B.4.5.   Polymer crystallography  ( by R. P. Millane and D. L. Dorset).

        B.4.6.   Reciprocal-space images of aperiodic crystals  (by W. Steurer and T. Haibach).

        B.5.3.   Dynamical theory of neutron diffraction  (by M. Schlenker and J.-P. Guigay).

An annotated Table of Contents of the second edition of Volume B was presented and discussed. This edition of Volume B, which will be printed in its entirety from  SGML files and .tiff format Figures, is expected to be published by the end of 2000. A more detailed description of the second edition of Volume B is given in the corresponding section of the Commission page.

The status of Volume C: Mathematical, Physical and Chemical Tables   was discussed by its Editor, Ted Prince. The second revised and expanded edition of Volume C was published in the spring of 1999. Several chapters are completely new while some others are still carried over from the earlier series of International Tables of X-ray Crystallography. A more detailed description of Volume C, its Table of Contents and publication data is available in the publication page of Volume C.

The status of Volume D: Physical Properties of Crystals  was reported by its Editor, Andre Authier.  The Volume will consist of three parts, as shown below.

        (i) Tensorial Aspects of Physical Properties.

       (ii) Symmetry Aspects of Excitations.

      (iii) Symmetry Aspects of Structural Phase Transitions.

Volume D will be accompanied by a CD containing two program systems.  The first one deals with tensors and representations, calculates irreducible representations of finite three-dimensional point groups and components of invariant tensors in arbitrary dimension, of arbitrary rank and with arbitrary permutation symmetry of the indices under the action of a three-dimensional crystallographic point group. The second one deals with phase transitions and their various characteristics expressed in tensor form.

    A more detailed description of Volume D is given in the "Volumes in preparation" section of these pages.  It is expected that Volume D will be published in 2000.

The status of Volume E: Subperiodic Groups, edited by Vojtech Kopsky and Danny Litvin, was presented at the meeting. At the time of writing this summary all of the material related to Volume E has been submitted to the Technical Editor of the IUCr for publication (see also the corresponding "Volumes in preparation" section) . It is expected that the volume will be published in 2000.

The status of Volume F: Macromolecular Crystallography, edited by Michael Rossmann and Eddy Arnold, was reported at the meeting.  This Volume and its Table of Contents are described in some detail in the "Volumes in preparation" section  of these pages.  This first International Tables volume devoted to macromolecular crystallography is expected to be published in 2000.

The status of Volume G: Crystallographic Information, edited by Syd Hall and Brian McMahon, was discussed at the Meeting. Volume G will contain a complete specification of the crystallographic exchange mechanism sponsored and supported by the IUCr. It will include the latest versions of all CIF dictionaries approved by the appropriate IUCr Committees, as well as full documentation on the file structure of CIF and STAR.  The volume will be accompanied by a CD-ROM containing the dictionaries in machine-readable form and a collection of libraries and utility programs. Most of the material is available to the Editors and some has still to be worked on for formatting.

Since Hans Wondratschek, the Editor of  Volume A1: Maximal Subgroups of Space and Plane Groups, could not attend the Open Meeting the reader is referred to his report published in Acta Cryst. (1997). A53, p.710. See also the "Volumes in preparation"  section  in these pages.

A proposal of  Volume A2: Relations Between Wyckoff Positions in Group-Subgroup Relations was presented by Ulrich Mueller.  It was suggested that the proposed Tables contain:

1. An introductory text pointing out some applications, treating topics referred to the relations, citing group-theoretical background and giving instructions.

2. For every space group, a complete listing of of its maximal subgroups, including formulae for the infinity of all isomorphic subgroups.

3. If needed, formulae for the transformations of the base vectors, site coordinates, and origin shifts.

4. For all the Wyckoff positions of the space group, the relations to all the Wyckoff positions of its maximal subgroups.

No decision has so far been made by the Executive Committee with regard to the acceptance of this proposal.

Updated 17 May 2000

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