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How to read (and understand) Volume A of International

Tables for Crystallography : an introduction for nonspecialists

Zbigniew Dauter and Mariusz Jaskolski

J. Appl. Cryst. (2010). 43, 1150–1171

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Many research topics in condensed matter research, materials science and the life sci-
ences make use of crystallographic methods to study crystalline and non-crystalline mat-
ter with neutrons, X-rays and electrons. Articles published in the Journal of Applied Crys-
tallography focus on these methods and their use in identifying structural and diffusion-
controlled phase transformations, structure–property relationships, structural changes of
defects, interfaces and surfaces, etc. Developments of instrumentation and crystallo-
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J. Appl. Cryst. (2010). 43, 1150–1171 Dauter and Jaskolski · How to read (and understand) ITA
teaching and education
Journal of
Applied
How to read (and understand) Volume A of
Crystallography International Tables for Crystallography: an
ISSN 0021-8898
introduction for nonspecialists
Received 13 January 2010
Accepted 7 July 2010 Zbigniew Dautera* and Mariusz Jaskolskib*

a
Synchrotron Radiation Research Section, Macromolecular Crystallography Laboratory, National
Cancer Institute, Argonne National Laboratory, Argonne, IL 60439, USA, and bDepartment of
Crystallography, Faculty of Chemistry, A. Mickiewicz University and Center for Biocrystallographic
Research, Institute of Bioorganic Chemistry, Polish Academy of Sciences, Poznan, Poland.
Correspondence e-mail: zdauter@anl.gov, mariuszj@amu.edu.pl

Since fewer and fewer students get proper crystallographic education at the
undergraduate level, the responsibility to promote and propagate this knowl-
edge must be directed to alternative channels. It is not a marginal issue, because
the language of crystallography is rather hermetic and, without proper support,
it might disappear from the collective scientific knowledge, so that in the next
generation there would be no-one able to use it properly, to say nothing about
advancing the field. Black-box crystallography might be useful in some
situations, but it cannot replace well informed, conscious scientific pursuits by
properly trained specialists. Without sufficient understanding of crystallographic
terms and principles, the now thriving branch of structural research would
wither, and this could have particularly lamentable consequences for structural
biology. The purpose of this article is to teach non-initiated persons, primarily
structural biologists, how to interpret the information contained in the
fundamental Volume A of International Tables for Crystallography (ITA). An
excellent and comprehensive overview of many issues concerning crystal
symmetry is presented in a book by Burns & Glazer (Space Groups for Solid
State Scientists, 2nd ed. New York: Academic Press, 1990), also explaining the
contents of ITA, but this text is unfortunately not popular among structural
biologists. There are several superb handbooks explaining the foundations of
structural crystallography but they usually do it without direct reference to ITA.
There is also a comprehensive introduction included in ITA, but it is written in
rather hermetic language and is, therefore, not suitable for nonspecialists with
no training in exact sciences. This article, which uses simple language to explain
all the terms encountered on the space-group pages of ITA, is meant to bridge
# 2010 International Union of Crystallography this growing gap in crystallographic instruction. The explanations are illustrated
Printed in Singapore – all rights reserved with actual examples taken directly from the pages of ITA.

1. Introduction standing (let alone speaking) the language of crystallography.

This would be a true catastrophe because a thriving science
Crystallography is a peculiar science, at the same time inter- would essentially wither and die within one generation.
disciplinary – it overlaps with the principal natural sciences of Although this scenario seems almost inconceivable, we might
physics, chemistry and biology – and yet rather hermetic. The be drifting toward a day when opening Volume A of Inter-
language of crystallography is not really difficult, but it is very national Tables for Crystallography (ITA), the fundamental
exact and must be learned. By tradition of individual coun- compendium of crystallographic space-group symmetry,
tries, crystallography has been taught in the schools of physics, would be equivalent to opening a book of hieroglyphs. The
chemistry, or even biology or earth sciences: or perhaps we current volume of ITA (2005) is very large and presents many
should say ‘was taught’ as, because of changing fashions, it detailed issues related to various aspects of space-group
appears that teaching basic sciences is no longer trendy. On symmetry. Its predecessor, the ‘red’ Volume I of International
the wave of these seasonal moods, crystallography has Tables for X-ray Crystallography (1952), was leaner because it
vanished from most university curricula and there is a very contained only more basic, yet usually sufficient, information
real danger that, as a result of this regrettable policy, no one in for the interpretation of each space-group symmetry. The text
the next generation of scientists will be capable of under- below refers to the most recent ‘blue’ or ‘white–green’

1150 doi:10.1107/S0021889810026956 J. Appl. Cryst. (2010). 43, 1150–1171

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 teaching and education
volumes of ITA and the online version available at http:// (i) Position of the unit-cell origin relative to symmetry
it.iucr.org. operators
We have been approached many times, by physicists, (j) Possible choice of asymmetric unit
chemists and especially structural biologists, asking for help (k) Positions of symmetry operators relative to the unit-cell
with the interpretation of the information contained in that origin
volume or in publications on crystal structures referring to The right-hand page contains the following information:
symmetry information. Since we expect that demand for such (a) Repeated space-group number and symbol (96, P43212)
advice will not subside but, on the contrary, will grow and (b) List of equivalent general-position points in algebraic
become more pressing, we have decided to summarize our notation (uppermost entry under ‘Positions’)
educational experience in this area in the form of an extended (c) Lists of special positions (all other ‘Positions’)
article. We hope that the material presented herein is (still) (d) Symmetry of two-dimensional projections
intelligible and useful. In essence, we are presenting a (e) List of subgroups and supergroups
simplified and very basic introduction to the use of ITA. This (f ) List of symmetry operations generating the group (at
article is not intended to replace, in any way, the excellent the top of the page)
handbooks written for protein crystallographers (e.g. Rupp, (g) Conditions for presence (and absence) of diffracted
2009) or for a more general audience (e.g. Burns & Glazer, reflections expressed as index rules
1990; Giacovazzo, 2002). Instead, it can be treated as a bridge
between those handbooks and ITA, prepared with the struc-
tural biologist in mind. 2. Interpretation and explanation of individual items
Fig. 1 shows a copy of two pages from ITA, dedicated to one
of the space groups, P43212. On the following pages we will 2.1. Crystal systems
explain the various symbols in as simple terms as possible. In In idealized theory, a crystal is built from identical blocks
fact, the first part of ITA contains such explanations, but they (parallelepipeds), called unit cells, which are repeated one
are written in a rather scholarly fashion, sometimes difficult to next to another in three dimensions an infinite number of
understand for people not used to the language of crystal- times, thus forming a three-dimensional lattice. This is a rather
lography. Below is a short summary of all the items present on good approximation for structural crystallographers, since,
those pages; detailed explanations will follow. because of the small size of the individual unit cells, usually
The left-hand page contains the following information: tens to hundreds of ångströms (1 Å = 108 cm), the number of
(a) Crystal system (Tetragonal) unit cells inside even a small (10–100 mm across) crystal is
(b) Point-group symbol (422) several orders of magnitude larger than the number of unit
(c) Space-group symbol in international or Hermann– cells at the surface, so that surface effects can be reasonably
Mauguin notation (P43212) neglected (e.g. in a diffraction experiment). Depending on the
(d) Space-group symbol in Schönflies notation (D84 ) shape and symmetry of the unit cell, crystals are classified into
(e) Space-group number (96) seven symmetry systems, called crystal systems, with specific
( f) Corresponding Patterson symmetry (P4/mmm) conditions, as defined in Table 1, imposed on the lengths (a, b,
(g) Diagram of symmetry operations (left diagram) c) of the unit-cell edges and on the angles (, , ) between
(h) Diagram of equivalent positions (right diagram) them. The ‘inequality’ conditions in Table 1 should be inter-

Figure 1
Two pages from ITA, presenting the information relevant for space group P43212.

J. Appl. Cryst. (2010). 43, 1150–1171 Dauter and Jaskolski  How to read (and understand) ITA 1151
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teaching and education
Table 1 (or ‘squeezed’) cube with equal cell dimensions (a = b = c) and
The seven crystal systems, with their characteristic symmetry and equal cell angles ( =  =  6¼ 90 ).
restrictions on unit-cell geometry.
Unit-cell
System dimensions Unit-cell angles ( ) Characteristic symmetry 2.2. Symmetry operations and point groups
Triclinic a 6¼ b 6¼ c  6¼  6¼  6¼ 90 Only inversion center A symmetry operation is a transformation of an object such
possible that the resulting situation is undistinguishable from the initial
Monoclinic a 6¼ b 6¼ c  =  = 90,  6¼ 90 Single twofold axis or/and
mirror one. All symmetry operations (or the corresponding symmetry
Orthorhombic a 6¼ b 6¼ c  =  =  = 90 Three perpendicular twofold elements) can be divided into proper rotations around certain
axes or/and mirrors axes and improper rotations (rotoinversions) arising as a
Tetragonal a = b 6¼ c  =  =  = 90 One fourfold axis
Trigonal a = b 6¼ c  =  = 90,  = 120 One threefold axis combination of a rotation with inversion at a point. The
a=b=c  =  =  6¼ 90 crystallographic notation (called international or Hermann–
Hexagonal a = b 6¼ c  =  = 90,  = 120 One sixfold axis Mauguin notation) represents a proper axis by a number (1, 2,
Cubic a=b=c  =  =  = 90 Four threefold axes
3, 4 or 6) corresponding to its order, that is to the number of
consecutive elementary rotations that will restore the object to
preted as ‘do not have to be equal’ rather than ‘have to be its initial orientation. For example, 4 represents the fourfold
different’. For example,  6¼  6¼  6¼ 90 means that ,  and  axis, which consists of four possible rotations: by 90, 180, 270
do not have to be equal to each other and do not have to equal and 360 , where the last rotation, by 360 (effectively
90 . Nevertheless, it may happen by chance that a crystal with equivalent to 0 rotation), is trivial and does not move the
all cell dimensions equal and all cell angles of 90 may not object at all. The axis N involves N individual rotations by n 
have four threefold axes and, therefore, will belong to one of 360 /N (where 1  n  N). Rotoinversions are represented by
the lower-symmetry systems and not to the cubic system. a number with a bar above, e.g. 6 (pronounced six bar).
The shapes of the unit cells in all the crystal systems are In principle, physical objects (e.g. molecules) may be char-
shown in Fig. 2. acterized by a rotation axis of any order. The extreme example
A note about the trigonal and hexagonal systems is neces- is a sphere, possessing an infinite number of all possible
sary. In both systems, the same unit cell is chosen, although in rotation and rotoinversion axes. Fig. 3 shows some examples
the former case only a threefold symmetry is present, whereas from the Protein Data Bank (PDB; Berman et al., 2000) of
the hexagonal system is characterized by the presence of a oligomeric protein complexes with high rotational symmetry.
sixfold axis. For this reason, the trigonal and hexagonal However, because crystals have periodic lattices, built from
systems are sometimes referred to jointly as the ‘hexagonal identical unit cells, their rotational symmetry is restricted to
family’. In addition, trigonal symmetry can be realized in a the above five types of symmetry axes. Together with the
different way, with a single threefold axis along the body inversion axes, the inventory of individual symmetry elements
diagonal of a rhombohedral cell, which resembles a ‘stretched’ possible for the external shapes of crystals is thus as follows: 1,
2, 3, 4, 6, 1, 2, 3, 4, 6.
A note about the inversion axes is required. The 1 axis
effectively represents a center of symmetry, since the rota-
tional component of this axis (360 ) is trivial. The operation of
2 is equivalent to reflection in a mirror plane that is perpen-
dicular to the direction of the axis. For this reason, the symbol
2 is not used and the symbol m (mirror) is used instead. Since
the improper, or rotoinversion, axes involve inversion, they
change the handedness of chiral objects. As a consequence,
optically pure compounds (such as natural proteins or nucleic
acids) cannot form crystals possessing rotoinversion symmetry
elements.
The action of proper rotations is rather easy to visualize, but
improper rotations require a certain degree of abstraction to
visualize their effect. For a chemist, it may be instructive to
analyze the transformations of the molecule of methane, CH4,
illustrated in Fig. 4.
Figure 2 Real, finite, objects can (and usually do) possess several
The shape of the unit cells in different crystal systems. The unit-cell edges
are in general a, b, c, but when there are relations of equality among them, symmetry elements simultaneously. However, the combined
this is indicated by repeating the same symbol. For instance, in the cubic action of two symmetry operations must result in a transfor-
system, the three edges are of equal length (and mutually perpendicular). mation that corresponds to an existing symmetry element of
The rhombohedral cell is a special case of a trigonal cell. It has a threefold
that object. This, and some other formal requirements, are the
axis along its body diagonal (extended direction); therefore, the three
unit-cell edges must have the same length and the three unit-cell angles principles of the mathematical group theory that is the
must be equal. rigorous framework for the theory of crystallographic

1152 Dauter and Jaskolski  How to read (and understand) ITA J. Appl. Cryst. (2010). 43, 1150–1171
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Figure 3
(a) Sevenfold symmetry of the chaperone GP3 complex (PDB code 2cgt; Clare et al., 2006); (b) 12-fold symmetry of an oligomeric molecule of the Trap3
mutant (PDB code 2zd0; Watanabe et al., 2008).

symmetry. All the rotation axes (proper and improper) must based on a set of logical rules. A point-group symbol consists
pass through the center of the object; hence there is always at of a maximum of three places describing the symmetry of
least one point that remains invariant, i.e. does not move various directions according to the crystal system.
under the action of any of the symmetry operations. These two (a) In the triclinic system, the single place describes the
properties are the reason why the set of all symmetry opera- presence (1) or absence (1) of an inversion center.
tions of a finite object is called a point group. (b) In the monoclinic system, the single place describes the
The examples in Fig. 5 illustrate the point symmetry of the character of the y-axis direction.
molecules of chloromethane and dichloromethane. Chloro-
methane (CH3Cl) has a threefold axis and three mirror planes
intersecting at this axis, and it belongs to the point group 3m
(C3v). Dichloromethane (CH2Cl2) has a twofold axis and two
intersecting mirror planes and belongs to the point group mm2
(C2v). The symbols used in these examples are in the
Hermann–Mauguin notation used in crystallography and (in
parentheses) in the Schönflies notation that is more popular in
spectroscopy.
There are 32 possible consistent combinations of the proper
and rotoinversion axes restricted to order 1, 2, 3, 4 and 6.
There are therefore only 32 possible crystallographic point
groups, also known as crystal classes, and they are listed in
Table 2. Again, the concept of a point group is relevant to
finite objects and is appropriate, for example, for the
description of the shapes of crystals. This concept was intro-
duced and used to classify crystalline specimens to various
crystal classes even before their internal structures became
known.
Out of the 32 crystallographic point groups, 11 possess only
proper rotations and may characterize crystals of chiral Figure 4
compounds. Nonchiral molecules or racemic mixtures can The molecule of methane, CH4, with its H atoms labeled to guide the eye,
form crystals in any point group, with or without rotoinver- can be transformed by the action of a proper twofold axis (upper panel)
and by the action of the 4 rotoinversion axis (lower panel). In addition,
sions.
the molecule has (not shown) four threefold axes along the C—H bonds,
The Hermann–Mauguin symbols of symmetry groups allow and six mirror planes defined by the six possible H—C—H planes (H1—
a complete reconstruction of the symmetry because they are C—H2, H3—C—H4, H1—C—H3, H2—C—H4 etc.).

J. Appl. Cryst. (2010). 43, 1150–1171 Dauter and Jaskolski  How to read (and understand) ITA 1153
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teaching and education
Table 2 interior. In the simplest, or primitive (P), case, the lattice
The 32 crystallographic point groups. points, called nodes, have only integral coordinates, i.e. are
The point groups indicated in bold contain only proper rotations, i.e. they are located only at unit-cell corners [(0, 0, 0) and all translation
applicable to chiral objects, whereas the remaining ones are not. equivalents]. In some situations, however, in order to properly
System International notation Schönflies notation reflect the symmetry of the entire crystal interior, a larger unit
cell must be selected, with an additional node at its center (I),
Triclinic 1, 1 C1, Ci
Monoclinic 2, m, 2/m C2, Cs, C2h with a node on a pair of opposite faces (C) or with an extra
Orthorhombic 222, mm2, mmm D2, C2v, D2h node on each face (F). The extra nodes in the centered lattices
Tetragonal 4, 4, 4/m C4, S4, C4h have the following coordinates: I: 12, 12, 12; C: 12, 12, 0; and F: 12, 12, 0;
422, 42m, 4mm, 4/m mm D4, D2d, C4v, D4h 1 1 1 1
Trigonal 3, 3, 32, 3m, 3m C3, C3i, D3, C3v, D3d 2, 0, 2; 0, 2, 2. As a result, the P cells form a single lattice, the C
Hexagonal 6, 6, 6/m C6, C3h, C6h and I cells form double lattices, and the F cells form a quad-
622, 62m, 6mm, 6/m mm D6, D3h, C6v, D6h ruple lattice.
Cubic 23, m3, 432, 43m, m3m T, Th, O, Td, Oh
To illustrate the need for centered unit cells, let us consider
the example of Fig. 6. The rhombohedron (with  = 60 )
(c) The three consecutive places in an orthorhombic symbol shown in brown forms a primitive cell but has only one
describe the symmetry of the x, y and z axes, in that order. threefold axis, whereas the lattice as a whole is cubic and
(d) The first place of a tetragonal symbol describes the displays four threefold axes, in the directions of the four body
symmetry of the z axis. If in the equatorial plane (xy) there are diagonals of the cube (plus three fourfold axes, six twofold
also symmetrical directions, they are described in the second axes and a number of other symmetry elements). The higher
(x and y) and third (their diagonals) place. cubic symmetry is apparent if the unit cell is expressed as a
(e) The convention in the hexagonal and trigonal systems is
as in the tetragonal system.
( f) A cubic symbol is distinguished by ‘3’ in the second
place, which refers to the four body diagonals of a cube. The
first place describes the symmetry of the equivalent x, y and z
axes. The third place (if necessary) is reserved for the plane
diagonals between the axial directions.
(g) An axis with a perpendicular mirror plane is denoted in
the form of a fraction, e.g. 2/m (pronounced two-upon-m).
Briefly, in the Schönflies notation, C (cyclic) denotes an axis
with its order specified in subscript, S (Spiegel) denotes an
improper axis (in variance with the crystallographic rotoin-
versions, Schönflies uses rotoreflections, i.e. combinations of
rotations with mirror reflection), O refers to symmetry char-
acteristic for an octahedron, T refers to that for a tetrahedron
and D (dihedral) denotes a dyad perpendicular to the prin-
cipal axis. There can be 0, 1 or 2 indices [general form An , Figure 5
where n denotes the order of the principal axis (1, 2, 3, 4 or 6) Point-group symmetry: (a) 3m of chloromethane (CH3Cl) and (b) mm2 of
and  denotes a plane of symmetry], which can be horizontal dichloromethane (CH2Cl2).
(h), vertical (v) or in a diagonal direction (d). Exceptionally,
the index can be i (inversion center) or s (only a mirror plane
present).

2.3. Lattices and space groups

The concept of a point group is applicable to finite objects,
displaying the symmetry of rotation axes proper or combined
with inversion around a point. However, periodic crystals
consist of very large numbers of identical unit cells, stacked in
a parallel fashion in three dimensions. The principle governing
this architecture is periodicity or translation. The individual
unit cell can be translated by any integer number of its edges,
which are defined by three vectors a, b and c. These shifts can
be expressed as n1a + n2b + n3c, where n1, n2 and n3 are
arbitrary integers (positive, negative or zero). The set of points
Figure 6
generated by all these translations is called a lattice, and it can Rhombohedral R cell (brown) inscribed in an F-centered cubic cell
be considered as an abstract representation of the crystal (black).

1154 Dauter and Jaskolski  How to read (and understand) ITA J. Appl. Cryst. (2010). 43, 1150–1171
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A special situation occurs in the case of rhombohedral cells,
which are primitive from the point of view of centering but
have a threefold axis aligned with a body diagonal. The shape
of this rhombohedral R cell is thus different from the shape of
the trigonal and hexagonal P cells expressed in hexagonal
axes, where the threefold (or sixfold) axis is perpendicular to
the ab base of the unit cell. It is possible to express the
rhombohedral R cell in hexagonal axes, as shown in Fig. 9. The
hexagonal cell is, however, three times larger than the R cell
and has additional nodes at ( 23, 13, 13 ) and ( 13, 23, 23 ). It is sometimes
denoted H, to emphasize the use of hexagonal axes, but this
notation is not part of the current crystallographic convention.
Figure 7
The tetragonal P unit cell (brown) has the same symmetry as the C cell
The presence of lattice centering and, therefore, of addi-
(black), but is two times smaller. tional nodes means that any object (for example an atom)
present at coordinates (x, y, z) will be repeated after parallel
translation by the centering vector(s) to the following loca-
cube with additional nodes at the centers of all faces, as shown tions:
in black. C-centering: x + 12, y + 12, z
The rules for selection of the unit cell are as follows: the cell I-centering: x + 12, y + 12, z + 12
should be the smallest and the simplest, but have the highest F-centering: x + 12, y + 12, z; x + 12, y, z + 12; and x, y + 12, z + 12
possible symmetry, with increasing priority of these three Translation can be combined with other symmetry opera-
conditions. tions, namely rotations and mirror reflections, resulting in
Not all centering types exist in some crystal systems. For symmetry elements with translational components, called,
example, centering of the triclinic cell, with no conditions respectively, screw axes and glide planes. A screw axis
imposed on its shape and no symmetry higher than an inver- combines a rotation with a translation along the axis. The
sion center, makes no sense, since it is always possible to translation is not arbitrary: when all elementary rotations sum
define a smaller and primitive cell of the same, triclinic up to a full rotation, the combined translations must bring us
symmetry. C-centering of a tetragonal cell would not lead to to a lattice point equivalent to the starting one in a neigh-
any benefit, since such a cell could be reduced to a primitive boring unit cell. A screw axis is denoted by Nn, where N is the
cell with half the size and the same tetragonal symmetry, after axis order and n is a natural number 1  n < N. In its
a rotation by 45 around z, as illustrated in Fig. 7. C-centering elementary action, the axis rotates a point by 360 /N and at the
of a cubic cell would violate the threefold symmetry, which same time moves it by n/N of its translation vector. If n/N < 12,
requires the faces to be equivalent, and so on. the axis is right-handed, i.e. a clockwise rotation, when viewed
Taking into account all unique possibilities, there are 14 along the axis vector, is accompanied by a movement of n/N of
types of unit cells, also known as the Bravais lattices, as this vector. If n/N > 12, the axis is left-handed, which means that
presented in Fig. 8. a counterclockwise rotation is coupled with an axial transla-

Figure 8
The 14 Bravais lattices.

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two translations possible simultaneously along two lattice
directions. Such planes are denoted e.
The gliding translation can also have a diagonal direction. If
it is equal to 1/2 of a diagonal translation then the glide plane
is termed n and can be perpendicular to x, y or z. Such gliding
translations can be (b + c)/2, (a + c)/2 or (a + b)/2. In special
cases, only in centered lattices, the gliding vector can be equal
to 1/4 of a diagonal translation. This elegant glide plane is
called a ‘diamond’ plane (d) owing to its presence in the
crystals of diamond. Because of various diagonal combina-
tions, there are different d planes with the following transla-
tions: (a  b)/4, (a  c)/4, (b  c)/4. Again, a repeated
operation of a glide plane moves the point to a position
equivalent to the original one, but located in the next unit cell.
Special graphical symbols are used to mark various opera-
tors in symmetry diagrams (Fig. 12). Blackened lenses, trian-
Figure 9 gles, squares or hexagons depict the two-, three-, four- or
The relation between the rhombohedral R cell (brown) and the sixfold axes perpendicular to the plane of projection. Addi-
hexagonal H cell (black). The projection of the rhombohedron onto tional ‘arms’ or ‘blades’ ornamenting these shapes correspond
the ab base of the hexagonal cell is also shown (in blue). to screw axes of various kinds. The inversion six- and fourfold
axes have special symbols, and the center of inversion is
tion complementing n/N, i.e. (1  n/N). A screw axis with n/N = represented by a small circle, which is also found in the
1
2 is neutral (Fig. 10). To properly assign handedness to a screw graphical symbol of the 3 axis. Twofold proper or screw axes in
axis, imagine that you are climbing up a spiral staircase. If you the plane of the diagram are shown as full or half arrows,
grip the outer railing with your right hand, the axis of this respectively. Mirror and glide planes in the plane of the
staircase is right-handed. diagram are shown as angular corners, if necessary equipped
A glide plane combines a mirror reflection with a transla- with arrows along the direction of a glide translation.
tion by (usually, albeit not always) 1/2 of a lattice translation Symmetry planes perpendicular to the diagram are shown with
parallel to its plane (Fig. 11). A glide with a/2 translation is a full line (mirror), dashed line (glide with a translation in the
called a. It can be normal to y or to z. Similarly, glide planes b plane of the diagram), dotted line (glide with a translation
(b/2 translation) can be normal to x or z, but not to y. Glide perpendicular to the plane of the diagram), dash–dot line
planes c (c/2 translation) obey analogous rules. In some (glide plane n, with translation 45 out of plane), dash–double-
centered lattices, a ‘double’ glide plane can be present, with dot line (glide plane e, with translations both in and out of the
plane of the diagram) or dash–dot line
with arrows (glide plane d, with 45
translation of 1/4). A symmetry
element parallel to the plane of the
diagram, but lying above its zero level,
is accompanied by a number (fraction
of the perpendicular cell length)
corresponding to its height.
Higher-symmetry axes include the
simultaneous presence of some lower-
symmetry operations, as shown in the
list below. For example, if a fourfold
axis is present then a twofold rotation
around the same axis must also be
present.
4 includes 2
41 includes 21
42 includes 2
6 includes 3 and 2
61 includes 31 and 21
62 includes 32 and 2
63 includes 3 and 21
Figure 10
The operation of the three fourfold screw axes: (a) the right-handed 41 axis, (b) the neutral 42 axis and 64 includes 31 and 2
(c) the left-handed 43 axis. 65 includes 32 and 21

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 teaching and education
Table 3 space groups require specification of symmetry in three
Examples of space-group symbols in all crystal systems. directions, x, y and z, in that order. In tetragonal, trigonal and
Crystal system Example Explanation hexagonal space groups the first place after the Bravais
symbol refers to the z direction, the second to the x or y
Triclinic P1, P1 Only center of inversion is possible
Monoclinic C2, P21/m Only twofold symmetry in one direction (y) directions (both are equivalent), and the third to the diagonal
is possible direction between x and y. If there are no symmetry elements
Orthorhombic P2221, Fdd2 Twofold symmetry along x, then y, in the last two directions, these positions are omitted and only
then z
Tetragonal P43, I41/amd Fourfold symmetry along z, then x (y), then xy that related to z is present. In cubic symmetry, the first position
diagonal refers to x (or y or z, which are all equivalent), the second (3 or
Trigonal P3212, P3m2 Threefold symmetry along z, then x (y), then 3) to space diagonals (all four of them) of the cube and the
xy diagonal
R3, R32 Threefold symmetry along space diagonal, third (if it exists, a twofold axis or a mirror) to the directions
then perpendicular to it (six of them) parallel to the diagonals of the cube faces. In the
Hexagonal P62, P6/mcc Sixfold symmetry along z, then x (y), then xy rhombohedral (R) lattice, the first character (3 or 3) denotes
diagonal
Cubic P213, F432 Symmetry along x (y, z), then threefold space the unique space diagonal of the cell and the next defines the
diagonals, then face diagonals directions that are perpendicular to the threefold axis. It is
important to remember that an axis in a given direction is
Much in the same way as sets of point-symmetry elements parallel to this direction, while a symmetry plane in a given
combined into point groups were used to describe the direction is perpendicular to it. Thus, in the monoclinic space
symmetry of finite objects (crystals), combinations of group P21/c, the two symmetry elements listed in the space-
symmetry operations of infinite and periodic crystal lattices group symbol, 21 and c, refer to the y direction, but have, of
correspond to the 230 space groups. Only 65 of the space course, mutually perpendicular geometrical disposition.
groups do not include improper symmetry elements. As the The main purpose of Volume A of International Tables for
name ‘space group’ suggests, there are no invariant points, Crystallography is to present a detailed dissection of each of
since the lattice translations, always present, do not leave any the space groups with special emphasis on graphical repre-
point unmoved. sentation. The diagrams are usually drawn in projection along
The Hermann–Mauguin symbol of a space group is z. All three projections are shown for the low-symmetry
constructed by specifying first the Bravais lattice and then, in systems (triclinic, monoclinic, orthorhombic), whereas a
the same order as in the symbol of the corresponding point complicated system for illustrating the complex symmetry is
group, the symmetry of the characteristic directions (Table 3). used for the highest-symmetry cubic space groups.
It is not possible to construct a Schönflies symbol for a space The diagrams for two trigonal space groups, P321 and P312,
group in a logical way. Therefore, all space groups belonging are shown in Fig. 13. These two space groups should not be
to the same point group (with a unique Schönflies symbol) are confused, although both belong to the same 32 class and have
5
distinguished by a consecutive number in superscript, e.g. C2h the same assortment of symmetry operations. However, in
(P21/c). P321 the twofold axes are parallel to the cell edges a and b,
In the triclinic system, there are only two space groups whereas in P312 the twofold axes, although also lying in the xy
possible, P1 and P1. In the monoclinic system, where plane, are rotated 30 from the former directions and are
symmetry is restricted to the y direction, we can have a oriented diagonally between the three equivalent lattice
twofold axis (proper or screw) parallel to y, or/and a plane directions in the xy plane.
(mirror or glide) perpendicular to y, but the full symbol, e.g.
C12/m1, is usually shortened to look like C2/m. Orthorhombic

Figure 11
The operation of glide plane a perpendicular to y. The x axis runs down Figure 12
the page and is perpendicular to the y axis (across the page). Graphical symbols of crystallographic symmetry elements.

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Figure 13
Diagrams of symmetry operations for two trigonal space groups: (left) P321 and (right) P312.

Fig. 14 shows the symmetry diagrams for the orthorhombic depending on the gliding translation, which can be in the plane
space group Pbcn in three projections. Different glide planes of the drawing, perpendicular to it or in a diagonal direction.
are marked with appropriate symbols in each projection, Two perpendicular planes of symmetry generate a twofold axis
parallel to the line of intersection, and thus the full version of
the Pbcn symbol would be P21/b 2/c 21/n. Of course, Pbcn is a
centrosymmetic space group. The center of symmetry is a
consequence of each of the twofold axis/plane intersections, as
well as of the presence of three perpendicular planes of
symmetry.

2.4. Equivalent positions and graphical illustrations of space

groups
Since all space groups (except P1) contain, apart from
lattice translations, a number of nontrivial symmetry elements,
there are usually several identical structural motifs (consisting
of atoms, ions, molecules, complexes) arranged symmetrically
within the unit cell. It has been already explained that, for
example, in the C-centered cell, there must be two identical,
mutually parallel motifs, related by a parallel shift by the
vector (a + b)/2. In fact, each individual symmetry operation

Figure 14
Symmetry diagrams of the orthorhombic space group Pbcn, shown in projections along z (top), y (lower left) and x (lower right).

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always relates a pair of motifs by a specific spatial relation. If below the diagrams in Fig. 15 in terms of their fractional
two motifs in the crystal are related by a certain symmetry coordinates.
operation, then each part of one motif (a single molecule, In Fig. 15(b), the point with coordinates (x, y, z) is marked
group, atom, bond etc.) has its counterpart in the other motif, in brown, together with its equivalents, generated by one
related by the same symmetry operation. It is, therefore, lattice translation along the x and y directions, which lie in the
sufficient to represent the symmetry relations within a crystal neighboring unit cells. According to the principle of fractional
by specifying the spatial relations between mathematical coordinates, the equivalent points are located at (x + 1, y, z),
points placed inside the unit cell. The relation between two (x, y + 1, z) and (x + 1, y + 1, z). The four marked points have
points related by a given symmetry element can be illustrated the same z coordinate but, of course, equivalent points at z + 1
graphically or expressed analytically using their coordinates (and z + 2, 3, 4, . . . ) also exist. The lists of general coordinates
measured along the three principal directions of the unit cell. printed in ITA exclude equivalents generated by pure lattice
Because the unit-cell translations are always present in any translation.
space group, it is most convenient to express the coordinates In Fig. 15(c), two points are shown related by the 21 axis
as fractions x, y and z of the unit-cell edges a, b and c, coincident with the cell z axis. If the first point has coordinates
respectively. This simplifies the symmetry considerations, (x, y, z), the second lies at (x, y, z + 12 ), and is therefore located
because any unit-cell translation is then simply equivalent to in a neighboring unit cell.
adding an integer number to any or all three fractional coor- The point at (x, y + 1, z+ 12 ) is also related to (x, y, z) by a 21
dinates x, y and z. Both methods, graphical and analytical, of axis parallel to z, but shifted to y = 12 (Fig. 15d). This twofold
describing space-group symmetry relations are found in ITA. screw axis is implicitly contained in the 43 fourfold screw
For graphical representation, two systems are used: either the present in the same place, since two individual 90 rotations
unit cell with all symmetry elements is shown in projection, or coupled with two translations by c/4 are equivalent to the
the unit cell is drawn with all equivalent points generated by action of a 21 screw along z.
the various symmetry operations, also in projection. For low- The two graphical diagrams and the list of equivalent
symmetry groups (triclinic, monoclinic and orthorhombic), positions are consistent and allow one to deduce which pair of
three projections with symmetry operators are displayed. For positions (coordinates) is related by which symmetry opera-
other space groups, only one projection, along the unique tion.
threefold or fourfold axis, is present, with the x axis pointing
down the page, the y axis to the right and the z axis up towards
the viewer. 2.5. Coordinates and special positions
An example for the space group P43212 is shown in Fig. 15. The number of equivalent points in the unit cell is equal to
In Fig. 15(a), the left diagram shows all the symmetry the number of independent symmetry operations of the space
operators present in this space group, represented by their group (disregarding pure lattice translations), i.e. to the rank
graphical symbols. Visible here are the fourfold screw axes 43 of the group. The coordinates of all symmetry-equivalent
and twofold screw axes 21 parallel to z (viewing direction), and positions within the unit cell are listed in ITA in terms of
also the screw and ordinary twofold axes parallel to the x, y fractional coordinates related to the initial position (x, y, z).
and diagonal directions (in the plane of the drawing). Some of However, if two positions related, for instance, by a diag-
the axes with orientation perpendicular to z are accompanied onal twofold axis, as in Fig. 16, move toward each other, their
by fractional numbers, denoting their elevation (expressed as a coordinates, here (x, y, z) and (y, x, z), become more and more
fraction of the c edge of the unit cell) above the base of the similar. Eventually, these two points coalesce and their
unit cell. Moreover, it is implicitly assumed that these axes (as common coordinates become (x, x, 0), as illustrated in Fig. 16.
well as mirror or glide planes, and a center of symmetry, if Obviously, other pairs of points, related by other twofold axes,
present) are always accompanied by additional symmetry will also coalesce to one point; after all, they are symmetry
elements of the same kind located one-half of the unit cell equivalents of the first pair. In conclusion, if a point or a
higher. For example, in P43212, the 21 axes parallel to x lie at 18 structural motif lies on a nontranslational symmetry element
of the c cell parameter above the base, but there also exist 21 (i.e. on a nonscrew axis, mirror or center of inversion), the
axes at the level of (18 + 12 ) = 58. Similarly, parallel to y, there are number of equivalent points or motifs is reduced. Such posi-
21 axes at 38 and at 78. tions are called ‘special’, in contrast to the ‘general’ positions
In the right diagram, the symmetry elements are not located away from such symmetry elements. Screw axes and
marked, but a set of small circles is drawn, representing all glide planes do not constitute special positions, because the
points that are equivalent by those symmetry operations, translational component always separates the equivalent
within and around the unit cell. Again, a fractional number points. It is important to note that any moiety lying on a
beside a circle corresponds to the elevation of the point above special position must itself possess the symmetry of this site.
the base of the cell. The ‘+’ sign designates a point with a For example, a molecule of water or a sulfate ion in a protein
positive z coordinate, the ‘’ sign indicates z. If ‘+’ was crystal may be located on a twofold axis, but a single poly-
assumed to stand for z = 0.1, then ‘12’ would mean z = 0.50  peptide chain of a protein molecule may not.
0.1 = 0.4 and ‘14+’ would correspond to z = 0.25 + 0.1 = 0.35. The In ITA, all special positions (if they exist) are listed
positions of the points presented graphically are also listed immediately under the list of general positions; the multi-

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Figure 15
(a) A diagram with symmetry elements (left) and with equivalent points (represented by circles) in general positions (right), together with the fractional
coordinates (numbered) of those equivalent positions (bottom list) presented for the space group P43212 in the style of ITA. The numbers near the
equivalent points refer to their elevation above (or below) the ab base of the unit cell (for example, ‘12’ stands for 12  z). (b) The same diagrams as in (a)
but with the principal point with coordinates (x, y, z) highlighted in brown. Also highlighted are its x- and y-translation equivalents. Coordinates like
these (brown), generated by pure lattice translations, are not listed in ITA.

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Figure 15 (continued)
(c) Two points (colored) in space group P43212, related by the 21 axis parallel to z located at (0, 0, z). Their coordinates are highlighted by matching colors
in the list of equivalent positions below the diagrams. (d) Two points (colored) in space group P43212, related by the 21 axis parallel to z located at (0, 12, z),
contained within the 43 axis at this position. The blue point in this diagram is equivalent to the blue point in (c) by a unit translation along y.

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plicity, the Wyckoff letter and the site symmetry are also There is only one type of special position, located on the
provided, as in the following examples. The Wyckoff letter diagonal dyad, with a multiplicity of 4 and site symmetry 2 (or
corresponds to the traditional nomenclature and has no ..2 in full notation).
meaning other than naming all the special positions from the In P42212 (Figs. 18 and 19), there are six sets of special
highest to the lowest site symmetry. The site symmetry lists positions, since in this space group there are more proper
symmetry elements passing through this site in the same order twofold axes than in P43212. Two of these special sets, with a
as in the point-group symbol, with the absence of any multiplicity of 4, are positioned at the xy diagonal dyads, and
symmetry in a given direction marked by a dot. another two at the twofold axes parallel to z. The remaining
In P43212 (Fig. 17), the multiplicity of the general positions two sets are located at intersections of three twofold axes (two
is 8 and such a position has no symmetry (onefold axis only). diagonal dyads and one parallel to z), having a multiplicity of 2

Figure 16
If a point with coordinates (x, y, z) moves toward a point-symmetry element (here a twofold axis in the diagonal direction), the distance to its replica
generated by that symmetry operation becomes smaller and smaller. When the point finally lands on this symmetry element (the diagonal twofold axis in
this case), the two positions coalesce into one, with coordinates constrained by this particular symmetry element, here (x, x, 0).

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and site symmetry 222. The notation 2.22 indicates that the site the 230 three-dimensional space groups), presented in detail in
symmetry is 222 but that it does not involve any symmetry in a separate chapter of ITA, but we are not concerned with
the crystallographic x (or y) direction (thus the dot). these aspects here.
For centered lattices, the list of coordinates contains only
the set of basic positions, excluding cell centering. However, in
a header there is a list of all vectors that have to be added to 2.6. Definition of cell origin
those coordinates to obtain all positions generated by this In order to draw the symmetry diagram of a space group
space group: see, for instance, the entry for space group C2221 and to specify the corresponding equivalent positions, one
shown in Fig. 20. The multiplicity of the general positions is 8 needs to define the location of the unit cell with respect to all
(Fig. 21), although only four of them are listed. To obtain all symmetry elements in the lattice. Usually the cell origin is
positions, it is necessary to add either (0, 0, 0) or ( 12, 12 0) to the defined at a special point, such as a center of inversion (if it
four positions printed in this list. Analogously, the same exists) or an intersection of rotation axes. In certain space
centering vectors have to be added to the special positions. groups, there are no obvious ‘best’ places for fixing the unit-
The section ‘Symmetry of special projections’ defines the cell origin, and it is defined arbitrarily (and always used as
unit cells (parallelograms) and their symmetries, obtained specified in ITA). Obviously, in P1 the cell origin can be
when the crystallographic unit cell is projected onto a plane assumed anywhere, since, without any symmetry elements, all
along some characteristic directions. The symmetries of the positions are equally appropriate. An analogous situation
projections belong to one of the 17 plane groups (analogous to occurs in crystal classes 2, 3, 4 and 6, which possess only a

Figure 17
Special positions for P43212, presented in the style of ITA.

Figure 18
Special positions for P42212, presented in the style of ITA.

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Figure 19
A diagram with symmetry elements (left) and with equivalent points in general positions (right), together with the fractional coordinates (numbered) of
those equivalent positions (bottom list) presented for the space group P42212 in the style of ITA.

Figure 20
Basic positions, and vectors needed to obtain all positions generated by space group C2221, presented in the style of ITA.

single polar (i.e. directional) axis, and in the monoclinic class ITA standard After origin shift Substituting x0 ¼ x þ 14 ;
m, since in these groups there are no other symmetry elements by 14 ; 14 ; 14 y0 ¼ y þ 14 ; z0 ¼ z þ 14
and it does not matter where the origin is defined along the
axis (or on the mirror plane). In such space groups, the origin x; y; z x þ 14 ; y þ 14 ; z þ 14 x0 ; y0 ; z0
is ‘floating’ in one or more directions. x þ 2 ; y; z þ 2 x þ 34 ; y þ 14 ; z þ 34
1 1
x0 ; y0 þ 12 ; z0 þ 12
In P43212, the origin could be defined on the 21 or 43 axes x; y þ 12 ; z þ 12 x þ 14 ; y þ 34 ; z þ 34 x0 þ 12 ; y0 þ 12 ; z0
parallel to the z direction. However, the xy diagonal dyads x þ 12 ; y þ 12 ; z x þ 34 ; y þ 34 ; z þ 14 x0 þ 12 ; y0 ; z0 þ 12
cross only the 21 axis, but not the 43 axis, and the former
location has been chosen as the unit-cell origin for this space
group. This is specified below the symmetry diagram and 2.7. The asymmetric unit
unambiguously locates the unit-cell origin with respect to all Each unit cell contains as many identical structural motifs at
symmetry elements of the space group. general positions as there are different unique symmetry
Changing the location of the origin affects the positions of operations of the corresponding space group. It is, therefore,
symmetry elements in the unit cell, as illustrated in Fig. 22. It sufficient to define the contents of only one part of the unit-
also changes the definition of equivalent positions, as cell volume, the asymmetric unit (ASU), chosen in such a way
evidenced by the following transformations: that all symmetry-equivalent asymmetric units fill the whole

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Figure 21
A diagram with symmetry elements (left) and with equivalent points in general positions (right), together with the fractional coordinates (numbered) of
those equivalent positions (bottom list) presented for the space group C2221 in the style of ITA.

lattice without any gaps (and without overlap). It is the easiest There is only one unique twofold screw axis in this space
and usual practice to define the ASU as a convex polyhedron, group and, therefore, two equivalent general positions.
typically a parallelepiped. (More complicated shapes of the Accordingly, the volume of the ASU is one-half of the unit-cell
asymmetric unit are necessary only in cubic space groups.) In volume. Each of the three possibilities shown in Fig. 23 is
P1, the whole unit cell constitutes the ASU, since there are no acceptable, since in all three cases the action of the 21 axis
symmetry elements at all. Proper rotation axes, mirrors and transforms the ASU marked in orange to the remaining
inversion centers cannot pass through or lie inside the ASU; volume (white) of the unit cell and thus fills the whole lattice.
they can only lie on the boundary, i.e. faces, edges or corners, In ITA, the first choice (with 0  z  12 ) is recommended.
of the ASU. Otherwise, there would be (some) symmetry
relation within the ASU volume that would contradict its
definition. In many space groups, several satisfactory defini- 2.8. Symmetry operations and generators
tions of the ASU are possible, as illustrated for P21 in Fig. 23. For each space group, all symmetry operations are listed,
specifying the type of operation,
its translational component in
parentheses (if one exists) and
its location. For P43212, the list
of its eight symmetry operations
is as follows:
(1) 1
(2) 2(0, 0, 12 ) 0, 0, z
(3) 4+(0, 0, 34 ) 0, 12, z
(4) 4(0, 0, 14 ) 12, 0, z
(5) 2(0, 12, 0) 14, y, 38
(6) 2( 12, 0, 0) x, 14, 18
(7) 2 x, x, 0
(8) 2 x, x, 14
All listed operations corre-
spond to and are illustrated in
the symmetry diagram for this
Figure 22 space group. The first operation
Two possible choices of the unit-cell origin in the space group P212121, both at the midpoint of three non-
intersecting pairs of parallel 21 axes. These two choices differ by a shift of the cell origin of ( 14, 14, 14 ). In ITA, the (1) is the trivial rotation by 0 .
variant shown on the left is adopted. The second position describes a

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twofold rotation with a translation of c/2 and with all points of the twofold axes, one would generate the three possible
this axis having coordinates (0, 0, z), which means that it is realizations of the monoclinic P2 space group. P2 is, therefore,
parallel to the z direction. The third operation is a fourfold a subgroup of P222 which, in turn, is a supergroup of P2. It
rotation with a translation of 3c/4 along z, around an axis may be noted that, in all three P2 variants, the  angle is equal
parallel to z but shifted by one-half of the cell parameter in the to 90 . In each crystal system, the space groups of low
y direction. The fourth operation is also a fourfold rotation symmetry are subgroups of some higher-symmetry groups, e.g.
around the z direction, but with c/4 translation along z, and P43 is a subgroup of P4322, P43212, I41, I41/a, I4122, I41md,
shifted by one-half of the unit-cell a edge. Symmetry opera- I41cd, I41/amd and I41/acd, as well as of several cubic space
tions (5) and (6) are the twofold screw axes parallel to the y groups. Note that, in the listed I-centered groups, both 41 and
and x directions, respectively, the first shifted from the cell 43 screw axes are present. The rank (i.e. number of symmetry
origin by a/4 and 3c/8, and the second by b/4 and c/8. The last elements) of a subgroup is always a divisor of the rank of the
two operations, (7) and (8), are the ordinary twofold axes supergroup, since addition of a new symmetry element to any
(with no translational component), the first one running group automatically adds all its combinations with the existing
diagonally between x and y and passing through the origin elements.
[points with coordinates (x, x, 0)], the second running in the The example in Fig. 24 shows that the P43 space group is a
diagonal direction between x and y with a shift of c/4 [points subgroup of P43212. The latter has eight symmetry operations
with coordinates (x, x, 14 )]. The listed symmetry operations (the trivial 1, three rotations around 43 and four twofold axes
transform a point with general coordinates (x, y, z) into other in the xy plane). In the P43 space group, there are no axes in
locations, presented previously in the same order in the list of the xy plane and the rank is reduced to four. In contrast to
general positions. P43212, the origin in P43 is defined in ITA on the 43 axis.
The ‘Generators selected’ listed in ITA after the symmetry Another subgroup of P43212 is obtained by removing the 43
operations are a subset of symmetry elements, which by axes (leaving only the 21 axes parallel to z) and the 21 axes
consecutive pairwise combinations will generate all the parallel to x and y, as illustrated in Fig. 25. The resulting non-
symmetry elements of the space group. standard group P2112 (in non-standard tetragonal notation) is
equivalent to the standard orthorhombic space group C2221,
2.9. Subgroups and supergroups after rotation of the unit cell by 45 and doubling of its volume
In principle, in each space (and point) group it is possible to (Fig. 25).
select only a subset of the symmetry elements, corresponding Yet another possible subgroup of P43212 is obtained by
to another group of lower rank. In the trivial extreme, each removing the 43 axes and the twofold axes in the diagonal
space group can be expressed as P1, but containing multiple directions, as in Fig. 26. The resulting space group, P21211 (in
copies of the same structural motif in its asymmetric unit non-standard tetragonal notation), after an origin shift by a/4
(which in P1 is the entire unit cell). For example, in the and c/8, is equivalent to the standard orthorhombic space
orthorhombic space group P222, by combining 1 with each of group P212121.

Figure 23
Three possible choices (orange) of the asymmetric unit (ASU) in a unit cell with P21 space-group symmetry. In all three cases, the 21 screw shown in the
diagrams generates the second half of the unit cell, i.e. fills in the white volume.

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There are no more possible subgroups of P43212 of rank the reflection intensities alone. (In contrast, computing of an
four. Further subgroups can be obtained by reducing the electron-density map, the ultimate goal of X-ray structure
symmetry of these three subgroups. determination, requires the use of reflection amplitudes and
ITA lists, for each space group, all subgroups of a rank phases.) The Patterson function has maxima corresponding to
lowered by one level (maximal subgroups) and supergroups of vectors between peaks in the electron-density map, i.e.
a rank higher by one level (minimal supergroups). between atoms in the crystal structure, and the height of these
maxima is proportional to the product of the atomic numbers
2.10. Patterson symmetry of the atoms involved. Therefore, the Patterson function is
Mathematically, the Patterson function is a self-convolution defined in the so-called vector space. For multi-atomic struc-
of the crystal structure (represented, for example, by its tures, the Patterson function is highly complicated and very
electron-density map) with its centrosymmetric image. It can difficult to interpret, but structures consisting of just a few
be calculated in a very simple way, by Fourier summation of atoms can be deciphered from their Patterson maps. An
interesting case is the substructure of the heavy atoms in a
protein crystal derivatized by a suitable heavy-atom
compound. The symmetry of the Patterson function is usually
simpler than that of the original crystal structure because it
contains essentially the same symmetry elements but without
the translational component, although the lattice centering is
preserved. The Patterson function is, however, always
centrosymmetric. For example, for the P43212 space group the
corresponding Patterson symmetry is P4/mmm, similarly as
for space groups P422, P41212, P42212, P4mm, P42cm, P42bc,
P421c, P4c2, P4/mmm, P4/ncc or P42/nbc. For space groups
I422, I4122, I4mm, I41cd, I42d, I41/amd or I41/acd, the
Patterson symmetry is I4/mmm.
The corresponding Patterson symmetry is specified in ITA
for each of the 230 space groups.

2.11. Reflection conditions

The diffraction phenomena produced by crystals on inter-
action with X-rays (and also with neutrons or electrons) are
usually described using the Bragg model, in which the
diffracted rays arise as reflections from lattice planes. The
reflections are related to the planes from which they have
arisen by the use of indices, written as hkl. The Bragg equation

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governing these phenomena,  = 2dhkl sin hkl (where  is the planes dhkl and the angle of reflection hkl is reciprocal, i.e.
wavelength of the diffracted radiation), clearly shows that the that closely spaced planes give rise to large diffraction
relation between the interplanar distance of the reflecting angles.

Figure 25
Reduction of P43212 to its subgroup C2221, by the removal of the symmetry elements shown in brown. Note the reorientation of the unit cell and
doubling of its volume.

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Even a very superficial analysis of the diffraction Let us consider a primitive lattice, in which the lattice
phenomena shows that it is the periodic nature of the crystal planes (001), represented by the bottom and top ‘floors’ of a P
that leads to the disappearance of the scattering in most unit cell, give rise to a strong reflection. The optical path
directions and to concentration of the diffracted beams only in difference between two rays reflected from these two ‘floors’ is
very specific, discrete directions in space. It can be easily 1, i.e. after bouncing off the planes, the rays travel ‘in phase’
shown that the introduction of additional translational (this is why rays reflected from consecutive planes will rein-
symmetry (in the form of nonprimitive lattice centering, glide force each other). Now, let us assume that the cell becomes
planes or screw axes) must result in the additional disap- I-centered, which means that an extra plane, identically
pearance of certain groups of reflections from the diffraction populated by nodes, is inserted between each pair of
pattern. We shall explain this using some examples. previously existing (001) planes. Thus, the optical path
difference between two consecutive planes becomes /2,
which means that the rays reflected from these planes will
exactly cancel each other (since they will travel ‘out of phase’,
combining a maximum of one wave with a minimum of the
other). This is why there will be no 001 reflection from a
crystal with an I-centered lattice. Using a more precise
mathematical argument, it can be shown that, for an I lattice,
all reflections with h + k + l odd will be absent. This condition
(‘reflection condition’ in ITA) is usually written as h + k + l =
2n (where n is any integer), meaning that only reflections for
which the sum of indices is even will be present. In a more
general argument, cell centering can be viewed as equivalent
to halving of the cell dimensions in a projection on any
direction in space. Therefore, all general reflections hkl are
present only if their appropriate sums fulfill the conditions
given in Table 4.
In another example, let us consider the effect of a 21 screw
axis. Its presence means that an identical structural motif is
repeated twice within the unit cell along the direction of the
axis, so that the periodicity of the whole structure projected
onto this axis is effectively halved, as shown in Fig. 27. In the
diffraction pattern, the distance between reflections in this

Figure 26
Reduction of P43212 to its subgroup P212121, by the removal of the symmetry elements shown in brown.

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teaching and education
Table 4 or 43 is present, only 00l reflections with l = 4n are seen,
Systematic absences caused by translational symmetry. whereas in the case of 42, the corresponding condition is l = 2n,
Reflections Reflections systematically absent if the same as for the 63 axis (both of them implicitly include the
Translational symmetry affected these conditions are not fulfilled 21 axis).
Nonprimitive lattice All The presence of a glide plane causes halving of the effective
I hkl h + k + l = 2n repeat distance in the direction of the gliding translation if the
C hkl h + k = 2n content of the cell is projected on any direction within this
R hkl h + k + l = 3n
F hkl h + k = 2n and h + l = 2n and plane. As a consequence, only every second row of reflections
k + l = 2n (h, k, l of the same is present in the corresponding layer of reflections in the
parity, all even or all odd) diffraction pattern. For instance, the a-glide plane perpendi-
Glide planes (examples) Zone cular to y causes systematic absence of all h0l reflections with
a?b h0l h = 2n h 6¼ 2n (i.e. with h = 2n + 1). The c-glide perpendicular to x
n?c hk0 h + k = 2n causes the absence of 0kl reflections with l = 2n + 1. An n-glide
c?(xy) diagonal hhl l = 2n
d?a 0kl k + l = 4n causes the absence of reflections for which an appropriate sum
of indices is odd. For example, in space group Pbcn the
Screw axes Axial following reflections are absent: 0kl with k = 2n + 1, h0l with l =
21||b 0k0 k = 2n
31 or 32||c 00l l = 3n 2n + 1 and hk0 with h + k = 2n + 1.
41 or 43||c 00l l = 4n In a diffraction pattern, all those systematic extinctions or
42||c 00l l = 2n absences can be traced back to the translational symmetry
61 or 65||c 00l l = 6n
62 or 64||c 00l l = 3n elements that have caused them, providing a very useful
63||c 00l l = 2n method for space-group determination. The rules for
systematic absences are summarized in Table 4. The situation
of nonprimitive lattice centering is simple because the
(and only this) direction will be doubled, which means that extinctions are found in all index groups. The situation with
only every other reflection will be present in that particular glide planes is more complicated because the effect is only
direction. If the screw axis is parallel to the y direction (as in seen in zonal reflections and the extinction rule is dictated by
the monoclinic P21 space group), then only every second the translational component. A zone of a principal axis (e.g. z)
reflection is present among the reflections along this direction is characterized by a zero index corresponding to that axis
(i.e. 0k0), so that the k index must be even (k = 2n) for (hk0), but other zonal directions are more complicated (e.g.
reflections 0k0. hhl for a zone of the xy diagonal). Table 4 includes four
If a threefold screw axis exists along the z direction, then examples of glide-plane extinctions. Screw axes affect only the
only those 00l reflections are present for which l = 3n, i.e. the l corresponding axial reflections, with the extinction rule again
index is divisible by 3. It is impossible to know if such dictated by the translational component.
systematic absences are caused by the 31 or 32 axes, since in
both cases the effective repeat distance decreases three times.
The 62 and 64 axes generate similar absences (when l 6¼ 3n, for
00l reflections), since they also involve a translation by 2/6 = 3. Conclusions
1/3 of the c cell dimension. In the case of the 61 or 65 axes, only With crystallography quickly disappearing from university
00l reflections with l = 6n are present. Similarly, when either 41 curricula, we may be facing a situation when the next
generation will lack properly trained scientists able to apply
the crystallographic method in structural research, especially
in structural biology, to say nothing about advancing the field.
Indeed, there are already protein ‘crystallographers’ who,
when asked about the space group of their protein crystal
structure, are not sure about the meaning of the question.
Some might argue that this is the natural way things evolve
and that we should ‘move forward’, thus leaving the legacy of
crystallographic fundamentals to science history and dusty
library shelves. In this view, the basics of crystallography are a
‘closed science’ and formal training is no longer necessary,
because we have excellent black-box-style computerized tools
that can do almost anything ‘automagically’, without human
Figure 27 intervention. The situation is somewhat similar to questioning
The repeat distance along the 21 axis is effectively halved and the need to teach mathematics, because a lot of things can be
constellations of identical motifs are repeated in this direction every done in smart and flashy spreadsheet programs. In our opinion
half of the cell length (left). In consequence, for space group P21,
reflections 0k0 with k odd are absent. There is no such effect in directions this view is very wrong. Firstly, while indeed some easy and
that are not exactly parallel to the screw axis (right). routine cases can be handled by automata, the truly challen-

1170 Dauter and Jaskolski  How to read (and understand) ITA J. Appl. Cryst. (2010). 43, 1150–1171
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 teaching and education
ging scientific problems almost invariably require input from a References
human brain. Secondly, if we allow for this generation gap to Berman, H. M., Westbrook, J., Feng, Z., Gilliland, G., Bhat, T. N.,
Weissig, H., Shindyalov, I. N. & Bourne, P. E. (2000). Nucleic Acids
occur, we may be really facing a serious danger that even Res. 28, 235–242.
progress in tool development will stall in the next decade. Burns, G. & Glazer, A. M. (1990). Space Groups for Solid State
Thirdly, practicing science in a conscious, well informed way is Scientists, 2nd ed. New York: Academic Press.
really what the whole business of doing science is about. In Clare, D. K., Bakkes, P. J., Van Heerikhuizen, H., Van Der Vies, S. M.
addition, understanding crystallography brings a lot of fun and & Saibil, H. R. (2006). J. Mol. Biol. 358, 905–911.
Giacovazzo, C. (2002). Fundamentals of Crystallography. Oxford
intellectual satisfaction. This is why we have decided to write University Press.
this teaching material – to help those who have no formal International Tables for Crystallography (2005). Vol. A, edited by Th.
training in crystallography but want to be comfortable with its Hahn. Heidelberg: Springer.
language and understand its methods. We hope that it may International Tables for X-ray Crystallography (1952). Vol. I, edited
also be useful as an additional teaching material in various by N. F. M. Henry & K. Lonsdale. Birmingham: Kynoch Press.
Rupp, B. (2009). Biomolecular Crystallography. Hamden: Garland
crystallographic schools and workshops. If our readers enjoy Science.
practicing conscious crystallography as much as we do, we will Watanabe, M., Mishima, Y., Yamashita, I., Park, S. Y., Tame, J. R. &
feel gratified that it was well worth the effort. Heddle, J. G. (2008). Protein Sci. 17, 518–526.

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