%------------------------------------------------------------------------------
% Template file for the submission of chapters to the IUCr series
% International Tables for Crystallography in LaTeX2e
% using the iucr document class
% Copyright 1998 International Union of Crystallography
% Version 0.5 (3 November 1998)
%------------------------------------------------------------------------------

\documentclass[it,fullsize]{iucr}          % DO NOT DELETE THIS LINE

                   %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
                   \def\href#1{\relax}\let\foo\caption
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
% To generate hyperlinked PDF, change the \documentclass line
% to say \documentclass[pdf]{iucr} and process with pdflatex
\ifPDF
  \RequirePackage{hyperref}
  \PassOptionsToPackage{pdftex,bookmarksopen,bookmarksnumbered}{hyperref}
  \voffset=-1.2in
\fi
\let\caption\foo
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

%------------------------------------------------------------------------------
% Information about the part and chapter number
%------------------------------------------------------------------------------
     \part{1}                     % Replace with part number if known
     \parttitle{Submissions to \emph{International Tables}}
                                  % Replace with part title if known
     \chapter{1}                  % Replace with chapter number if known

\begin{document}                  % DO NOT DELETE THIS LINE

     %-------------------------------------------------------------------------
     % The introductory (header) part of the chapter
     %-------------------------------------------------------------------------

     % The title of the chapter. Use \shorttitle to indicate an abbreviated
     % title for use in running heads (you will need to uncomment it).

\title{Sample \emph{International Tables} Chapter Using the IUCr \LaTeX{}
     Macro Package\footnote{Version 2.1.10}}
\shorttitle{IUCr LaTeX sample for \emph{IT}}

     % Authors' names and addresses. 
     % Use \author for all authors' names.

     \author{J.}{Soape}
     \author{A. N.}{Author}

     % Use \shortauthor to indicate an abbreviated author list for use in
     % running heads (you will need to uncomment it).

\shortauthor{Soape and Author}

\keyword{\LaTeX}
\keyword{class file}
\keyword{documentation}
\keyword{\textit{International Tables for Crystallography}}

\maketitle                        % DO NOT DELETE THIS LINE

\begin{abstract}
This document describes how to obtain and use the \emph{iucr} \LaTeX{} macro
package for submitting chapters in \LaTeX{}2$\varepsilon$ format to
the IUCr \emph{International Tables for Crystallography} series.
\end{abstract}


     %-------------------------------------------------------------------------
     % The main body of the chapter
     %-------------------------------------------------------------------------
     % Now enter the text of the document in multiple \section's, \subsection's,
     % \subsubsection's, \sectioniv's and \sectionv's as required.


\section{Purpose}

The International Union of Crystallography (IUCr) publishes a respected
series of reference volumes, known as the \emph{International Tables for
Crystallography}, containing complex mathematics and extensive tables. The
chapters are held as electronic files for typesetting, electronic publication,
and as source for subsequent revisions. The common format for the files is
SGML, an ISO standard that allows a specific structure to be defined for a
class of documents through a machine-readable \emph{document type definition}
(DTD). Detailed markup of the article with SGML codes allows portions of the
material to be indexed, hyperlinked or stored in databases. Mathematical
formulae within the document are encoded in \TeX{} \cite{knuth84}, a
portable technical typesetting language.

Contributing authors may submit chapters to the IUCr in a variety of electronic
formats, some more suitable than others for automated translation to SGML. A
particularly suitable format is already widespread in many scientific
disciplines, namely a structured dialect of \TeX{} known as \LaTeX{}
\cite{lamport86}.

The IUCr has produced a macro package (\emph{iucr}) that may be used by
authors familiar with \LaTeX{} version 2$\varepsilon$ to create chapters
that can easily be translated to SGML. This document describes how to use
the package. It has been prepared using the package itself, and refers to some
of its own contents to illustrate relevant points.

Full details of how to obtain the IUCr \LaTeX{} macro package are given in
Appendix~A.

\section{Structure of the chapter}

The following skeleton outline indicates the structure of a typical chapter in
\LaTeX{} format; portions in parentheses are optional. A file
\textbf{template.ltx} is available by ftp from the IUCr, and includes this
structure with some additional material that is described below. Frequent
reference will be made to this file (it will usually just be called `the
template'). Authors should acquire a copy of the template as the basis of
their submission; it is possible, however, to construct a
satisfactory chapter from scratch by following the instructions in
this document.

A copy of the template is included as Appendix~C.

\begin{verbatim}
% ------ The front matter (heading section) ---
\documentclass[it]{iucr}
\begin{document}

\title{...}
(\shorttitle{...})

  \author...
  \author...

(\shortauthor{...})

(\keyword{keyword1}\keyword{keyword2} ...)

\maketitle

\begin{abstract}
Abstract goes here.
\end{abstract}

% ------ The main body of the text ------------
\section{...}

   Text text text ...

   \subsection{...}

   Text text text ...

      \subsubsection{...}

   Text text text ...

         \sectioniv{...}

   Text text text ...

            \sectionv{...}

   Text text text ...

\section{...}

   Text text text ...

% ------ The back matter ----------------------
(\appendix
   \section{...}

   Text text text ...
)

\begin{references}
   \reference{...}
\end{references}

\end{document}
\end{verbatim}


\section{Style of the chapter}

The same class file is used for submitting chapters of \emph{International
Tables for Crystallography} as is used for submitting articles to the IUCr journals. Different
printing styles are used in the \emph{Tables} and journals, and the author
\emph{must} indicate the required style by starting the chapter with the line
%
\begin{verbatim}
\documentclass[it]{iucr}
\end{verbatim}
%
to indicate that \LaTeX{} should load and implement the
\textit{International Tables}-specific macros for IUCr publications.

Normally an author will provide keywords and an abstract for the
chapter. If these are present, but for some reason it is desired not
to print them, the file should start instead with the line
%
\begin{verbatim}
\documentclass[it,itnoabstract]{iucr}
\end{verbatim}

The normal submission format uses a small page size to accommodate
marginal annotations on US letter or A4 printouts. If it is desired to
print at the full size of an \textit{International Tables} volume
(\textit{e.g.} as directed by the Editorial Office or to test lay out
complex multi-line equations in final form), the \textit{fullsize}
option may be used:
%
\begin{verbatim}
\documentclass[it,fullsize]{iucr}
\end{verbatim}


If the part and chapter number of the contribution are known, they should be
supplied using the \verb|\part| and \verb|\chapter| macros. If known, the
title of the part should also be supplied using the macro
\verb|\parttitle|; this is printed as a running head on left-hand
pages.
%
\begin{verbatim}
   \part{1}
   \parttitle{Submissions to \emph{International Tables}}
   \chapter{1}
\end{verbatim}

The beginning of the chapter is then indicated with the line
%
\begin{verbatim}
\begin{document}
\end{verbatim}

\section{The heading of the chapter}

Information about the chapter's title and authors is included in the
\emph{header} or \emph{front matter} of the chapter.


\subsection{Title}

Give the title of the chapter as an argument to the macro \verb|\title|. The
title will usually be printed as a running head on right-hand pages of the
journal. Sometimes the full title is too long to fit as a running head
(which normally has fewer than 60 characters). If it is necessary to
indicate a shorter form of the title for use as a running head, use the
macro \verb|\shorttitle|.

%
\begin{verbatim}
\title{Sample \emph{International Tables} Chapter
       Using the IUCr \LaTeX{} Macro Package}
\shorttitle{IUCr \LaTeX{} sample for \emph{IT}}
\end{verbatim}

If a title footnote is required, the \verb|\footnote| macro should be
invoked \emph{inside} the argument to the \verb|\title| macro, \emph{e.g.}
%
\begin{verbatim}
\title{Sample \emph{International Tables} Chapter
       Using the IUCr \LaTeX{} Macro
       Package\footnote{Version 2.1.10}}
\end{verbatim}

\subsection{Author group}

The list of authors' names forms the \emph{author group} of the chapter.
The macro \verb|\author| should be used:
%
\begin{verbatim}
\author{J.}{Soape}
\author{A. N.}{Author
\end{verbatim}
%
The author's given name(s) or initial(s) appear within the first set
of curly braces, the surname (\emph{i.e.} family name) in the second set.

Two macros exist to modify an author's name; these should both appear
\emph{inside} the braces delimiting the surname. They are \verb|\nee| to
describe a married woman's original surname (\emph{e.g.}
\verb|\author{J.}{Jackson \nee{Jones}}|, producing the text `J. Jackson
\nee{Jones}'), and \verb|\jr| to indicate a dynastic relationship.
The macro \verb|\jr| by itself produces the text `Jr'; with an argument
\emph{in square brackets} it produces the text provided, \emph{e.g.}
\verb|\author{H.H.}{Hackenbusch\jr[III]}| produces the
text `H.H. Hackenbusch\jr[III]'.

Footnotes associated with the authors' names \emph{must} use the
\verb|\aufn| macro, which must follow the last argument of the
\verb|\author| macro:
%
\begin{verbatim}
\author{John}{Doe}\aufn{Deceased.}
\end{verbatim}


\subsection{maketitle}

The command \verb|\maketitle| should be included before the first section
of text. This command instructs \LaTeX{} to output the authors in the
correct style. If it is not present, the information will in most cases be
output correctly; but error messages may be generated by \LaTeX{}.


\section{The main body of the chapter}

The main body of the chapter has a relatively simple structure; it consists of
a sequence of sections, which may contain subsections or subsubsections. It
may also include appendices (introduced by the \verb|\appendix| command)
which themselves contain sections or sub- and subsubsections.

The sectional elements of the chapter contain the text, broken into paragraphs
that are separated in the \LaTeX{} source by blank lines. The text may
include mathematics (discussed in a separate section below), figures and
tables.

\subsection{A note on single- and double-column formats}

The current template uses the \emph{multicol} package to permit
double-column typesetting.

It may occasionally be necessary to switch off double-column setting
(\emph{e.g.} if there are portions of the chapter that rely heavily on long
mathematical formulae or wide tables that cannot conveniently be fitted into
a single column).

Within the body of the chapter, double-column setting is switched off
by the statement
%
\begin{verbatim}
\onecolumn
\end{verbatim}
%
and may be re-invoked by the declaration
%
\begin{verbatim}
\twocolumn
\end{verbatim}

The present version of the \emph{multicol} package does not
permit figures, tables or other `floats' within the double-column portion of
the article; for this reason figures and tables should be
inserted at the end of the chapter (see later).

\subsection{Sectioning}

The text may contain sections nested to a depth of 5, \emph{i.e.} sections,
subsections, subsubsections, and 4th- and 5th-level section, introduced
respectively by the macros \verb|\section|, \verb|\subsection|, 
\verb|\subsubsection|, \verb|\sectioniv| and \verb|\sectionv|. The title of
the section should follow as an argument to the sectioning command.
\textbf{N.B. Please leave a blank line above and below these commands in the
source file.}
%
\begin{verbatim}
\subsection{Sectioning}

The text may contain sections nested to a depth
of 5, \emph{i.e.} sections, subsections,
\end{verbatim}

Please employ the usual \LaTeX{} convention of leaving one or more blank
lines to indicate paragraph breaks. However, displayed equations and
embedded figures should \emph{not} be placed in separate paragraphs. If it is
desired to include some visual white space in the \LaTeX{} source file (and
it can certainly be helpful to lay out complex mathematics neatly and
clearly to permit later editing), lines containing only a \% symbol (the
\LaTeX{} comment code) may be used for visual punctuation, \emph{e.g.}
%
\begin{verbatim}
as seen in the equation
%
\begin{equation}
     x^n + y^n = z^n
\end{equation
%
and discussed elsewhere...
\end{verbatim}

\subsection{Changes of typeface}

Within the body of the text, portions of italic or bold-face type may be
indicated by the \textit{textit} and \textbf{textbf} macros. The material to
be typeset in a different face should be passed as the argument to these
macros, and \emph{not}, as is sometimes done, included within an open macro
declaration inside braces; \emph{i.e.} use
%
\begin{verbatim}
\textbf{bold-face type}
\end{verbatim}
%
and \textbf{not}
%
\begin{verbatim}
{\textbf bold-face type}
\end{verbatim}

However, in keeping with the spirit of \LaTeX{}, it is generally better
style to use the \verb|\emph| macro to highlight text that is to be
emphasised, rather than using specific font commands such as \verb|\textit|.

\subsection{Computer listings}

One specific change of typeface is the use of
a fixed-pitch typewriter-style font to indicate
verbatim output from a computer program or file.
Short pieces of in-line verbatim text should be
marked with the macro \verb"\verb". This
differs from most \LaTeX{} macros in that the argument should \emph{not} be
enclosed in matching braces or square brackets (\verb|{}|, \verb|[]|), but
should instead be delimited by a repetition of the \emph{same} arbitrary
character -- any character may be chosen provided it does not itself occur
within the verbatim text. A good choice is the double-quote mark \verb|"|:
\verb|\verb"verbatim text"|

Longer (multi-line) listings should be described in the \emph{verbatim}
environment:
\vskip\baselineskip\par\noindent\begin{footnotesize}\verb|\begin{verbatim}|
\vskip-6pt\par\noindent
\begin{verbatim}
\subsection{Computer listings}

One specific change of typeface is the use of
a fixed-pitch typewriter-style font to indicate
verbatim output from a computer program or file.
Short pieces of in-line verbatim text should be
marked with the macro \verb"\verb". This
\end{verbatim}
\vskip-\baselineskip\par\noindent\verb|\end{verbatim}|\end{footnotesize}

\subsection{Footnotes}

The use of footnotes in the main body of the chapter is discouraged, but
where their use is unavoidable they may normally be handled with the standard
\LaTeX{} \verb|\footnote| macro. This will produce footnotes across the
full width of the page, with automatic numbering.

Exceptionally, however (specifically where camera-ready documents are to
be prepared strictly in the style of the journals), manual placement of
footnotes is possible\fnmark{}.

The macro \verb|\fnmark| is used to indicate the location in the text of
the current footnote marker. Footnotes are numbered in sequence through an
article. If it is necessary to over-ride the automatic number generation,
an optional argument (in square brackets) may be supplied. The
\verb|\fnmark| macro does not print a space after the footnote marker, so
when used in the body of a sentence will often be followed by an empty
pair of braces to ensure that a space is printed,

\begin{verbatim}
The use of a footnote marker\fname{} causes a
superscript numeral to be printed; the numbers
are auto-incremented. Very occasionally\fname[3],
a specific number needs to be given in square
brackets. 
\end{verbatim}

The actual text of the footnotes is given as an argument to the
\verb|\fntext| macro. Although the footnote numbers are automatically
tracked by the \verb|\fnmark| macro, the number associated with
each footnote \emph{must} be given in square brackets as the first
argument to the \verb|\fntext| macro. If the number is omitted, the
footnote will be printed without a number.

The user must collect together footnotes handled in this way at the relevant
location in the text so that they will be
printed at the foot of the
first or second column, as required. The macro \verb|\footnotes|,
immediately preceding the first \verb|\fntext| macro of a group, will
print the separator rule (horizontal line).

It is the responsibility of the user to ensure that paragraphs that
need to be broken to allow placement of the footnotes are correctly
formatted. An example of how to do this with the \verb|\breakpar| and
\verb|\noindent| commands is shown in the example.

\begin{verbatim}
... may be necessary to break a paragraph
\breakpar

\footnotes
\fntext[1]{Note the use of empty braces after a call
           to the fnmark macro to ensure that a
           space is printed.}
\fntext[3]{When the normal numbering is overridden
           by the use of an optional argument to
           fnmark, one must remember to change the
           footnote text numbering accordingly.}

\noindent
to allow placement of the footnotes. 
\end{verbatim}

In some Volumes of the \textit{International Tables} series, authors'
affiliations are given in the form of an unnumbered footnote in the first
column of the opening page of a chapter. These may be handled by using
\verb|\fntext| \emph{without} a numerical argument. Alternatively, the
custom \emph{affiliationnote} environment may be used.

\begin{verbatim}
\begin{affiliationnote}
J. Soape, Baskerville Lodge, Dartmoor, Devon, England;
A. N. Author, 3 Watery Way, Full Fathom 5, Atlantis.
\end{affiliationnote}
\end{verbatim}

\section{Mathematics}

The standard \LaTeX{} conventions for typesetting mathematics should be
employed. In-line equations are delimited by the \verb|\(| and \verb|\)|
constructs, so that an equation embedded within running text such as
\verb|\(x^n+y^n=z^n\)| would print as \(x^n+y^n=z^n\). Displayed equations
without numbering are obtained with the \verb|\[| and \verb|\]| constructs,
\emph{e.g.}
\begin{verbatim}
\[ x = -b \pm \frac{\sqrt{b^2-4ac}}{2a} \]
\end{verbatim}
%
displays as
%
\[
  x = -b \pm \frac{\sqrt{b^2-4ac}}{2a}
\]

Numbered display equations are obtained with the \emph{equation}
environment,
%
\begin{verbatim}
\begin{equation}
x = -b \pm \frac{\sqrt{b^2-4ac}}{2a}
\end{equation}
\end{verbatim}
%
yielding
%
\begin{equation}
  x = -b \pm \frac{\sqrt{b^2-4ac}}{2a}
\end{equation}


\footnotes
\fntext[2]{The default placement of footnotes across the full page width
is a shortcoming of the way in which floats are handled by the
\emph{multicol} package. Use of the macros described here allows manual
placement in either column.}
\section{References}

Reference lists may be built up in two ways: manually, or with the
assistance of the Bib\TeX{} program and associated bibliographic database
files.

\subsection{Plain citations}

If bibliographic references are being handled manually, they should be cited
in the text using the Harvard system which employs the surname of the author
and year of publication. Parenthetic allusions (Parth\'e \& Gelato, 1984)
may be made by including the authors' names and the date of publication
within parentheses; direct textual references normally have the date in
parentheses, as in this reference to the work of \citeasnoun{rauch76}.

The reference list is then built up by establishing a \emph{references}
environment, and placing each cited work within a \verb|\reference| entry:
%
\begin{verbatim}
\begin{references}
\reference{Parth\'e, E. \& Gelato, L. (1984).
   \emph{Acta Cryst.} A\textbf{40}, 169--183.}
\reference{Rauch, H. \& Petrascheck, D. (1976).
   \emph{Grundlagen f\"ur ein
   Laue-Neutroneninterferometer Teil 1:
   Dynamische Beugung.} Report AIAU 74405b.
   Atominstitut der \"Osterreichischen
   Universit\"aten, Austria.}
\end{references}
\end{verbatim}

\subsection{Using Bib\TeX{}}

The Bib\TeX{} program package may be used to handle citations and reference
lists, such as to the seminal work of \citeasnoun{pauling89}
and other multi-author articles \cite{pargel84}. The IUCr bibliography
style file \textbf{iucrit.bst} should be obtained and loaded in a public
directory to obtain correctly-formatted reference lists and citations.

In this case the in-text citation is handled by the normal Bib\TeX{}
conventions. Note in the following listing the use of the commands
\verb|\citeasnoun| and \verb|\cite| to obtain citations that occur as
part of the running text or as parenthetic insertions respectively.
%
\begin{verbatim}
The Bib\TeX{} program package may be used to
handle citations and reference lists, such
as to the seminal work of \citeasnoun{pauling89}
and other multi-author articles \cite{pargel84}.
\end{verbatim}

The references section is invoked by placing the declaration
%
\begin{verbatim}
\referencelist[foo,/tmp/bar]
\end{verbatim}
%
just before the \verb|\end{document}| statement. The \verb|\referencelist|
command takes a list of names of bibliographic databases as its argument
\emph{in square brackets} (in this example, the references would be found
in either of the files \textbf{foo.bib} or \textbf{/tmp/bar.bib} in the
author's filesystem. \textbf{Any such bibliographic database files
must accompany the submission.} If the \verb|\referencelist| command is
given without any argument, the bibliographic information is expected to be
in a file called \textbf{iucr.bib}. Generation and formatting of the
reference list itself is handled by Bib\TeX{}.

See Lamport \citeyear{lamport86} for further information about Bib\TeX{}. An
example of a sequence of \LaTeX{}/Bib\TeX{} runs necessary to generate the
final version of this document is given in Appendix~A.

Note that the \verb|\referencelist| macro should be used
\emph{instead of} the paired commands \verb|\bibliographystyle{file}|,
\verb|\bibliography{foo}| often used in \LaTeX{} files.

\section{Floating objects (tables and figures)}

As mentioned previously, floats such as tables and figures are not handled
properly within the double-column environment provided by the
\emph{multicol} package; they are also not yet automatically handled by the
page make-up software in use at the Editorial offices. Therefore, tables
and figures are best placed \emph{after} the rest of the document.

\subsection{Tables}

Several \LaTeX{} styles exist for tables (because they are complicated
objects that exist in a variety of styles). It is likely that the table
translator will pose the greatest number of problems. Currently we recommend
authors to use the \emph{tabular} style for simple tables. Other table
packages, such as \emph{supertabular} or \emph{longtable} may be used for
complex tables at the author's discretion.

Authors should, however, be aware that it might be counterproductive for
them to expend too much effort in producing \LaTeX{} tables that are visually
attractive, since at a detailed level they may conflict with the layout
requirements of the SGML version of the tables that will ultimately be produced.

\subsubsection{Simple tables using the \emph{tabular} style}

Table 1 shows a simple table set using the following code:
%
\begin{verbatim}
\begin{table}
\caption{Example table}
\begin{tabular}{llccrc}
     & Triplets
            &       &       & +ve  quartets
                                      &      \\
$E_3$& no.  & \%    & $E_4$ & no.    & \%    \\
6.0  &   21 & 100   & 6.0   &    185 & 100   \\
4.0  &  143 & 100   & 4.0   &   1213 & 100   \\
3.0  &  353 & 100   & 3.0   &   3295 & 100   \\
2.5  &  583 &  99.8 & 2.5   &   5813 &  99.8 \\
2.0  &  980 &  99.7 & 2.0   & 10,006 &  99.5 \\
1.5  & 1823 &  99.2 & 1.5   & 13,114 &  98.8 \\
1.0  & 3395 &  96.9 &       &        &       \\
\end{tabular}
\end{table}
\end{verbatim}
%
In this example, the \verb|{llccrc}| argument instructs the \verb|tabular|
environment to align material within the six tables of the columns against
the left margin (\verb|l|), centred (\verb|c|), or aginst the right margin
(\verb|r|) of each table cell.

\medskip
\begin{table}
\caption{Example table}
\begin{tabular}{@{}llccrc@{}}
     & Triplets
            &       &       & +ve  quartets
                                      &      \\
$E_3$& no.  & \%    & $E_4$ & no.    & \%    \\
6.0  &   21 & 100   & 6.0   &    185 & 100   \\
4.0  &  143 & 100   & 4.0   &   1213 & 100   \\
3.0  &  353 & 100   & 3.0   &   3295 & 100   \\
2.5  &  583 &  99.8 & 2.5   &   5813 &  99.8 \\
2.0  &  980 &  99.7 & 2.0   & 10,006 &  99.5 \\
1.5  & 1823 &  99.2 & 1.5   & 13,114 &  98.8 \\
1.0  & 3395 &  96.9 &       &        &       \\
\end{tabular}
\end{table}

\subsection{Figures}

PostScript figures may be included using the following segment of code as
an example:
%
\begin{verbatim}
\begin{figure}
\caption{Example of PostScript figure.}
\includegraphics{fig1.ps}
\end{figure}
\end{verbatim}
%
If PostScript figures are not available, each figure caption should
nevertheless be supplied in the form above. (That is, set up a \emph{figure}
environment around each \verb|\caption| entry.)

If the space that will be occupied by a figure is known, it is possible to
reserve that space in the document by creating a dummy PostScript file that
indicates the \emph{bounding box} of the figure. Fig.1 indicates the
reference points at the lower-left and upper-right corners of a rectangular
box that is said to \emph{bound} the figure. The $x, y$ coordinates of these
reference points (measured in \emph{points} or units of
\(\textstyle\frac{1}{72}\) of an inch) are specified in a PostScript
\verb|%%BoundingBox| directive. In other words, if the PostScript figure
reproduced here as Fig.~1 were unavailable, a file fig1.ps containing the
two lines
%
\begin{verbatim}
%!
%%BoundingBox: 0 0 120 200
\end{verbatim}
%
could be constructed to reserve the appropriate space for later insertion of
the figure (the line containing \verb|%!| is an obligatory header for
PostScript files).

If it is necessary to scale a figure to fit into the available space, the
command \verb|\scalebox| may be used as in this example (to scale by 80\%):
%
\begin{verbatim}
\scalebox{.8}{\includegraphics{fig1.ps}}
\end{verbatim}
%
Note how the \verb|\includegraphics| command is enclosed in braces.

\begin{figure}
\caption{Example of PostScript figure.}
\ifPDF
  %\hskip.5in\pdfimage{fig1.pdf}
  \includegraphics{fig1.pdf}
\else
  \includegraphics{fig1.ps}
\fi
\end{figure}

\section{CIF listings}

Some special commands are available for typesetting extracts from
Crystallographic Information Files (CIFs) and for describing entries in CIF
dictionaries.

A CIF data name such as \cifname{_cell_length_a} is typeset with the command
\verb|\cifname{_cell_length_a}|. A listing as extracted from a CIF may be
placed in a \emph{ciflisting} environment:
%
\begin{verbatim}
\begin{ciflisting}
  _cell_length_a           10.452(3)
  _cell_length_b           11.664(4)
  _cell_length_c           15.641(4)
  _cell_angle_alpha        94.37(2)
  _cell_angle_beta         89.75(2)
  _cell_angle_gamma        111.87(2)
\end{ciflisting}
\end{verbatim}
%
produces 
%
\begin{ciflisting}
  _cell_length_a           10.452(3)
  _cell_length_b           11.664(4)
  _cell_length_c           15.641(4)
  _cell_angle_alpha        94.37(2)
  _cell_angle_beta         89.75(2)
  _cell_angle_gamma        111.87(2)
\end{ciflisting}

A CIF dictionary entry is handled within the \emph{cifdefblock} or
\emph{boxedcifdefblock} environments (the latter encloses the definition in a
box). The entry should be formatted in the style of the CIF dictionaries
produced by the IUCr \emph{ciftex} program and published \emph{e.g.} in the CIF 
specification paper of Hall, Allen \& Brown [\emph{Acta Cryst.} (1991),
A\textbf{45}, 655--685]. Here is an example, showing the macros available
for the purpose:
%
\begin{verbatim}
\begin{boxedcifdefblock}
\cifname{_atom_site_attached_hydrogens}
\ciftype{numb}
\cifdefinition{The number of hydrogen atoms
attached to the atom at this site excluding
any H atoms for which coordinates (measured
or calculated) are given.}
%
\cifattributes{Appears in list containing
\cifname{_atom_site_label}. Where no value
is given, the assumed value is `0'. The
permitted range is 0 $\rightarrow$ 4.}
%
\cifexamples{Example(s): `2' (water oxygen), 
`1' (hydroxyl oxygen), `4' (ammonium nitrogen).}
%
\cifcat{atom_site}
\end{boxedcifdefblock}
\end{verbatim}
%
which produces
%
\begin{boxedcifdefblock}
\cifname{_atom_site_attached_hydrogens}
\ciftype{numb}
\cifdefinition{The number 
of hydrogen atoms attached to the atom at this site excluding any
H atoms for which coordinates (measured or calculated) are given.}
%
\cifattributes{Appears in list
containing  \cifname{_atom_site_label}.
Where no value is given, the assumed
value is `0'. The permitted  range is 0 $\rightarrow$ 4.}
%
\cifexamples{Example(s): `2' (water oxygen), 
`1' (hydroxyl oxygen), `4' (ammonium nitrogen).}
%
\cifcat{atom_site}
\end{boxedcifdefblock}

     % Appendices appear after the main body of the text. They are prefixed by
     % a single \appendix declaration, and are then structured just like the
     % body text.


\appendix
\section{Obtaining the IUCr \LaTeX{} package}

The \LaTeX{} package may be obtained by anonymous ftp from the IUCr server
\textbf{ftp.iucr.org}. Login as user \emph{anonymous} and supply your email
address as password. Change to the templates/it directory. Transfer in
text mode the following files (only the first two are essential for the
use of the package):

\href{ftp://ftp.iucr.org/templates/it/iucr.cls}{\textbf{iucr.cls}},
the class file containing all the macros detailed in this document;

\href{ftp://ftp.iucr.org/templates/it/iucr.cls}{\textbf{ittemplate.ltx}},
the skeleton template file used to construct a submission;

\href{ftp://ftp.iucr.org/templates/it/itdocumentation.ltx}%
{\textbf{itdocumentation.ltx}}, this document;


\href{ftp://ftp.iucr.org/templates/it/fig1.ps}{\textbf{fig1.ps}},
the PostScript figure included in this document
as an example;

\href{ftp://ftp.iucr.org/templates/it/iucr.bib}{\textbf{iucr.bib}},
a Bib\TeX{} bibliography file for this document;

\href{ftp://ftp.iucr.org/templates/it/iucrit.bst}{\textbf{iucrit.bst}},
the IUCr Bib\TeX{} style file for \textit{International Tables}.

Test your ability to run \LaTeX{} on this file. A \emph{complete} processing
run will involve three passes of the \LaTeX{} program and one of Bib\TeX{}; on
a typical Unix workstation, the processing run will usually require the
commands
%
\begin{verbatim}
% latex itdocumentation.ltx
% bibtex itdocumentation
% latex itdocumentation.ltx
% latex itdocumentation.ltx
\end{verbatim}

If successful you should be able to preview the documentation on screen
(\emph{e.g.} with the Unix \emph{xdvi} program) or print it (\emph{e.g.}
with Unix \emph{dvips}).

If the tests are successful, the package file \textbf{iucr.cls} should be
installed in a public class directory (the location of which will be system
dependent) or copied into any directory containing files which are processed
with the \emph{iucr} package.

\subsection{Compatibility}

The \emph{iucr} package has been designed for \LaTeX{}2$\varepsilon$ and
will only work with that format. The development version of \LaTeX{}
was 
\begin{small}\verb|LaTeX2e <1998/12/01> patch level 1|\end{small}
as distributed on the \TeX{} User Group \TeX{}Live4 CD-ROM (see
\href{http://www.tug.org/texlive/}{http://www.tug.org/texlive/}
for details).

\subsection{Ancillary packages}

The \emph{iucr} macros also use a number of public packages that are
distributed with \LaTeX{} (\emph{e.g. nfss, multicol, dvips, float, harvard,
tabularx}). If these are not available on your system, they may be found in
the \textbf{templates/latex/utilities} subdirectory of the ftp server
indicated above. If a required package is not available at your site or in the
\textbf{templates/latex/utilities} subdirectory, please send an email to
\textbf{bm@iucr.org} for assistance.


\goodbreak

\section{Marking up appendices}

\subsection{Placement}

Appendices are regarded in the IUCr DTD as an integral part of the
\emph{body matter} of the chapter, unlike in many other DTDs, including the
ISO 12083 standard for scientific articles, where they are deemed to be part
of the \emph{back matter}. This means that they are inserted \emph{before}
the acknowledgements section.

\subsection{Invocation}

The appendices form the last portion of the body matter, and are introduced
by a single declaration of the form
%
\begin{verbatim}
\appendix
\end{verbatim}
%
Thereafter, each appendix should be considered as a new section, and may
contain subsections and subsubsections, following the same structure as the
main body of the text. Appendix headings are generated automatically,
\emph{e.g.}
%
\begin{verbatim}
\appendix
\section{Marking up appendices}

\subsection{Placement}

Appendices are regarded in the IUCr DTD...
\end{verbatim}

\goodbreak

\section{The ittemplate.ltx template file}

Below is given a complete listing of the template file \textbf{ittemplate.ltx}.
The article that you are now reading was constructed using version 0.6 of
the template, and you may find it useful to examine its source code (it is
available as the file \textbf{itdocumentation.ltx} in the IUCr macro
distribution package).

\onecolumn

\begin{verbatim}
%------------------------------------------------------------------------------
% Template file for the submission of chapters to the IUCr series
% International Tables for Crystallography in LaTeX2e
% using the iucr document class
% Copyright 1998=2016 International Union of Crystallography
% Version 0.6 (14 January 2016)
%------------------------------------------------------------------------------

\documentclass[it]{iucr}          % DO NOT DELETE THIS LINE

%------------------------------------------------------------------------------
% Information about the part and chapter number
%------------------------------------------------------------------------------
     \part{1}                     % Replace with part number if known
     \parttitle{PART TITLE}       % Replace with part title if known
     \chapter{1}                  % Replace with chapter number if known

\begin{document}                  % DO NOT DELETE THIS LINE

     %-------------------------------------------------------------------------
     % The introductory (header) part of the chapter
     %-------------------------------------------------------------------------

     % The title of the chapter. Use \shorttitle to indicate an abbreviated
     % title for use in running heads (you will need to uncomment it).

\title{Title of chapter}
%\shorttitle{Short Title}

     % Authors' names and addresses. 
     % Use \author for all authors' names.

     \author{Forename}{Surname}
     \author{F.}{Family Name}

     % Use \shortauthor to indicate an abbreviated author list for use in
     % running heads (you will need to uncomment it).

%\shortauthor{Soape and Author}

     % Keywords. Use the \keyword macro for each word or phrase, e.g. 
     % \keyword{X-ray diffraction}\keyword{muscle}

\keyword{keyword}

\maketitle                        % DO NOT DELETE THIS LINE

\begin{abstract}
Abstract goes here.
\end{abstract}

     %-------------------------------------------------------------------------
     % The main body of the chapter
     %-------------------------------------------------------------------------
     % Now enter the text of the document in multiple \section's, \subsection's,
     % \subsubsection's, \sectioniv's and \sectionv's as required.


\section{Section title}

Text text text text text text text text text text text text text text
text text text text text text text.

\subsection{Title}

Text text text text text text text text text text text text text text
text text text text text text text.

\subsubsection{Title}

Text text text text text text text text text text text text text text
text text text text text text text.


     % Appendices appear after the main body of the text. They are prefixed by
     % a single \appendix declaration, and are then structured just like the
     % body text.

\appendix
\section{Appendix title}

Text text text text text text text text text text text text text text
text text text text text text text.

\subsection{Title}

Text text text text text text text text text text text text text text
text text text text text text text.

\subsubsection{Title}

Text text text text text text text text text text text text text text
text text text text text text text.

\sectioniv{Title}

Text text text text text text text text text text text text text text
text text text text text text text.

\sectionv{Title}

Text text text text text text text text text text text text text text
text text text text text text text.


     %-------------------------------------------------------------------------
     % The back matter of the paper - references
     %-------------------------------------------------------------------------

\begin{references}
\reference{Author, A. \& Author, B. (1984). \emph{Journal} \textbf{Vol}, 
first page--last page.}
\end{references}

     %-------------------------------------------------------------------------
     % TABLES AND FIGURES SHOULD BE INSERTED AFTER THE MAIN BODY OF THE TEXT
     %-------------------------------------------------------------------------

     % Simple tables should use the tabular environment according to this
     % model

\begin{table}
\caption{Caption to table}
\begin{tabular}{llcr}      % Alignment for each cell: l=left, c=center, r=right
 HEADING    & FOR        & EACH       & COLUMN     \\
\hline
 entry      & entry      & entry      & entry      \\
 entry      & entry      & entry      & entry      \\
 entry      & entry      & entry      & entry      \\
\end{tabular}
\end{table}

     % Postscript figures can be included with multiple figure blocks

\begin{figure}
\caption{Caption describing figure.}
\includegraphics{fig1.ps}
\end{figure}


\end{document}                    % DO NOT DELETE THIS LINE
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

\end{verbatim}

\twocolumn

\ack{The assistance and knowledge of \TeX{}, \LaTeX{} and SGML of many
members of the IUCr editorial staff are acknowledged. Thanks are due to Bruce
Ravel, Julie Cross, Matt Newville, Klas Andersson, Loic Bertrand,
Gunnar Thorkildsen, Chris Cousins, Thomas Proffen, Christian Anders
Cumbaa, Bud Bridges and other users who provided valuable feedback
during the development of the macros and associated templates.}


\begin{references}

\noindent\emph{\scriptsize{(This block generated from the \emph{references}
environment.}}

\reference{Parth\'e, E. \& Gelato, L. (1984). \emph{Acta Cryst.} A\textbf{40},
169--183.}
\reference{Rauch, H. \& Petrascheck, D. (1976). \emph{Grundlagen f\"ur ein
Laue-Neutroneninterferometer Teil 1: Dynamische Beugung.} Report AIAU
74405b. Atominstitut der \"Osterreichischen Universit\"aten, Austria.}

\end{references}

\bigskip
\noindent\emph{\scriptsize{(This block generated by  Bib\TeX{}.)}}


\referencelist


     %-------------------------------------------------------------------------
     % TABLES AND FIGURES SHOULD BE INSERTED AFTER THE MAIN BODY OF THE TEXT
     %-------------------------------------------------------------------------

     % Simple tables should use the tabular environment according to this
     % model


     % Postscript figures can be included with multiple figure blocks


\end{document}
