publCIFis an application designed for creating, editing and validating crystallographic information files (CIFs) that are used in journal publication. It validates syntax and dictionary-defined data attributes through internal routines, and also provides a web interface to thecheckCIFservice of the International Union of Crystallography (IUCr), which provides a full crystallographic analysis of the structural data. The graphical interface allows users to edit the CIF either in its `raw' ASCII form (using a text editor with context-sensitive data validation and input facilities) or as a formatted representation of a structure report (using a word-processing environment), as well asviaa number of convenience tools (e.g.spreadsheet representations of looped data). Beyond file and data validation,publCIFprovides access to resources to facilitate preparation of a structure report (e.g.databases of author details, experimental data, standard referencesetc., either distributed with the program or collected during its use), along with tools for reference parsing, spell checking, structure visualization and image management.publCIFwas commissioned by the IUCr, both as free software for authors and as a tool for in-house journal production; the tool for authors is described here. Binary distributions for Linux, MacOS and Windows operating systems are available.

Version 2.0 of the CIF format incorporates novel features implemented in STAR 2.0. Among these are an expanded character repertoire, new and more flexible forms for quoted data values, and new compound data types. The CIF 2.0 format is compared with both CIF 1.1 and STAR 2.0, and a formal syntax specification is provided.

Microsymposia the subperiodic layer and rod groups (International Tables for Crystallography, Vol. E: Subperiodic groups) and their maximal subgroups. The symmetry information has been stored in XML and provisional CIF formats. For the extension of the existing CIF-core dictionary a list of data names has been developed which refer to the specific requirements of the subgroups and supergroups of space groups [2] and subperiodic groups. The accompanying software is divided into several shells according to its complexity and proximity to the information contained in the database core. Symmetry data as generators and general positions, Wyckoff-position data and maximal subgroups of space and subperiodic groups are retrieved directly from the databases by simple tools. There are a number of online applications for problems involving group-subgroup relations between space groups: subgroups and supergroups of space groups, graphs of maximal subgroups for an arbitrary group-subgroup pair, Wyckoff-position splitting schemes for group-subgroup pairs, etc. More specialized crystallographic software is also available and is distributed according to different topics: representation theory, solidstate physics and crystal chemistry applications. [1] Aroyo, M.I et al. Z. Kristallogr. 221 (2006) 15.

A prototype application for machine-readable literature is investigated. The program is called pyDataRecognition and serves as an example of a data-driven literature search, where the literature search query is an experimental data set provided by the user. The user uploads a powder pattern together with the radiation wavelength. The program compares the user data to a database of existing powder patterns associated with published papers and produces a rank ordered according to their similarity score. The program returns the digital object identifier and full reference of top-ranked papers together with a stack plot of the user data alongside the top-five database entries. The paper describes the approach and explores successes and challenges.

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