INTERNATIONAL SCHOOL

ON FUNDAMENTAL
CRYSTALLOGRAPHY
 SPACE-GROUP
SYMMETRY
(short overview)
Mois I. Aroyo
Universidad del Pais Vasco, Bilbao, Spain
 SPACE GROUPS

Crystal pattern: infinite, idealized crystal structure (without

disorder, dislocations, impurities, etc.)

Space group G: The set of all symmetry operations (isometries)

of a crystal pattern

Translation subgroup H G: The infinite set of all translations

that are symmetry operations
of the crystal pattern

Point group of the The factor group of the space group

space groups PG: G with respect to the translation
subgroup T: PG ≅ G/H
SYMMETRY OPERATIONS
AND
THEIR MATRIX-COLUMN
PRESENTATION
 Mappings and symmetry operations

Definition: A mapping of a set A into a set B is a relation such that for each element a ∈A there is a
unique element b∈ B which is assigned to a. The element b is called the image of a.

An isometry leaves all distances and angles

invariant. An ʻisometry of the first kindʼ, preserving
the counter–clockwise sequence of the edges
ʻshort–middle–longʼ of the triangle is displayed in
the upper mapping. An ʻisometry of the second
kindʼ, changing the counter–clockwise sequence of
the edges of the triangle to a clockwise one is seen
in the lower mapping.

A parallel shift of the triangle is called a

translation. Translations are special
isometries. They play a distinguished role in
crystallography.
 Example: Matrix presentation of symmetry
operation
Mirror symmetry operation
Mirror line my at 0,y

Matrix representation
drawing: M.M. Julian
my x -x -1 x
Foundations of Crystallography
c Taylor & Francis, 2008
� y
= y
= 1 y

Fixed points
= ? tr
-1
det
-1
1
= ?
xf 1
m y
xf
yf
= yf
 Description of isometries

coordinate system: {O, a, b, c}

isometry:
X ~
X
(x,y,z) ~ ~~
(x,y,z)
~
x = F1(x,y,z)
Matrix notation for system
of linear equations
 Matrix-column presentation of
isometries

linear/matrix translation
part column part

matrix-column Seitz symbol

pair
 EXERCISES Problem

Referred to an ‘orthorhombic’ coordinated system (a≠b≠c;

α=β=γ=90) two symmetry operations are represented by the
following matrix-column pairs:

(W1,w1)=
( -1
1
-1
0
0
0
) (W2,w2)=
( -1
1
-1
1/2
0
1/2 )
Determine the images Xi of a Can you guess what is the
point X under the symmetry geometric ‘nature’ of (W1,w1)?
operations (Wi,wi) where
And of (W2,w2)?
0,70
X= 0,31 Hint:
0,95 A drawing could be rather helpful
 EXERCISES Problem
Characterization of the symmetry operations:

det ( )-1
1
-1
=? tr
( )
-1
1
-1
=?

What are the fixed points of (W1,w1) and (W2,w2) ?

( -1
1
-1
1/2
0
1/2
) xf
yf
zf
=
xf
yf
zf
 Short-hand notation for the description
of isometries

(W,w) ~
isometry: X X

notation rules: -left-hand side: omitted

-coefficients 0, +1, -1
-different rows in one line
-x+1/2, y, -z+1/2
examples:
{
-1 1/2

1 0
x+1/2, y, z+1/2
-1 1/2
 EXERCISES

Problem 2.14

Construct the matrix-column pair (W,w) of the

following coordinate triplets:

(1) x,y,z (2) -x,y+1/2,-z+1/2

(3) -x,-y,-z (4) x,-y+1/2, z+1/2
 Short-hand notation for the description
of isometries

(W,w) ~
isometry: X X

notation rules: -left-hand side: omitted

-coefficients 0, +1, -1
-different rows in one line
-x+1/2, y, -z+1/2
examples:
{
-1 1/2

1 0
x+1/2, y, z+1/2
-1 1/2
Combination of isometries
(U,u)
~
X X

(V,v)
(W,w)
~
~
X
 EXERCISES Problem

Consider the matrix-column pairs of the two symmetry operations:

(W1,w1)=
( 0
1
-1
0
1
0
0
0
) (
(W2,w2)=
-1
1
-1
1/2
0
1/2 )
Determine and compare the matrix-column pairs of the combined
symmetry operations:
(W,w)=(W1,w1)(W2,w2)
(W,w)’=(W2,w2)(W1,w1)

combination of isometries:
 Inverse isometries

(W,w)
X ~
X
~
~
X (C,c)=(W,w)-1

I = 3x3 identity matrix

(C,c)(W,w) = (I,o) o = zero translation column
(C,c)(W,w) = (CW, Cw+c)
CW=I Cw+c=o

C=W-1
c=-Cw=-W-1w
 EXERCISES Problem

Determine the inverse symmetry operations (W1,w1)-1 and

(W2,w2)-1 where

(W1,w1)=
( 0
1
-1
0
1
0
0
0
) (
(W2,w2)=
-1
1
-1
1/2
0
1/2
)
Determine the inverse symmetry operation (W,w)-1

(W,w)=(W1,w1)(W2,w2)

inverse of isometries:
 EXERCISES

Problem
Consider the matrix-column pairs
 Matrix formalism: 4x4 matrices

augmented
matrices:

point X −→ point X̃ :
 4x4 matrices: general formulae

point X −→ point X̃ :

combination and inverse of isometries:

 EXERCISES

Problem 2.14 (cont)

Construct the (4x4) matrix-presentation of the

following coordinate triplets:

(1) x,y,z (2) -x,y+1/2,-z+1/2

(3) -x,-y,-z (4) x,-y+1/2, z+1/2
 Crystallographic symmetry operations

Symmetry operations of an object

The isometries which map the object onto itself are called symmetry operations of this
object. The symmetry of the object is the set of all its symmetry operations.

Crystallographic symmetry operations

If the object is a crystal pattern, representing a real crystal, its symmetry operations are
called crystallographic symmetry operations.

The equilateral triangle allows six symmetry

operations: rotations by 120 and 240 around its
centre, reflections through the three thick lines
intersecting the centre, and the identity operation.
 Crystallographic symmetry operations

characteristics: fixed points of isometries (W,w)Xf=Xf

geometric elements

Types of isometries preserve handedness

identity: the whole space fixed

translation t: no fixed point x̃ = x + t

rotation: one line fixed

φ = k × 360 /N ◦
rotation axis

screw rotation: no fixed point

screw axis screw vector
 Crystallographic symmetry operations

Screw rotation
n-fold rotation followed
by a fractional
p
translation n t parallel
to the rotation axis

Its application n times

results in a translation
parallel to the rotation
axis
 do not
Types of isometries
preserve handedness

centre of roto-inversion fixed

roto-inversion: roto-inversion axis

inversion: centre of inversion fixed

reflection: plane fixed

reflection/mirror plane

glide reflection: no fixed point

glide plane glide vector
Crystallographic symmetry operations
Glide plane

reflection followed by a
fractional translation
1
2 t parallel to the plane

Its application 2 times

results in a translation
parallel to the plane
 Matrix-column presentation of
some symmetry operations
Rotation or roto-inversion around the origin:

( ) W11

W21

W31
W12

W22

W32
W13

W23

W33
0

0
0

0
=
0

Translation:

( ) 1

1
w1

w2

w3
x

z
=
x+w1

y+w2

z+w3

Inversion through the origin:

( ) -1

-1

-1
0

0
x

z
=
-x

-y

-z
 Geometric meaning of (W , w )
W information
(a) type of isometry

order: Wn=I
rotation angle
 EXERCISES Problem 2.14 (cont)

Determine the type and order of isometries that

are represented by the following matrix-column
pairs:
(1) x,y,z (2) -x,y+1/2,-z+1/2
(3) -x,-y,-z (4) x,-y+1/2, z+1/2

(a) type of isometry

 EXERCISES

Problem (cont.)
Consider the matrix-column pairs

Determine the type and order of isometries that

are represented by the matrices A, B, C and D:
 Geometric meaning of (W , w )
W information

Texto
(b) axis or normal direction :

(b1) rotations:

(b2) roto-inversions:

reflections:
 EXERCISES Problem 2.14 (cont)

Determine the rotation or rotoinversion axes (or

normals in case of reflections) of the following
symmetry operations

(2) -x,y+1/2,-z+1/2 (4) x,-y+1/2, z+1/2

rotations: Y(W) = Wk-1 + Wk-2 + ... + W + I

reflections: Y(-W) = - W + I
 Geometric meaning of (W , w )
W information

(c) sense of rotation:

for rotations or
rotoinversions with k>2

det(Z):

x non-parallel to
 Geometric meaning of (W , w )
w -information

(A) intrinsic translation part : glide or screw

component t/k

(A1) screw rotations:

(A2) glide reflections:

w
EXAMPLE Space group P21/c (No. 14)

Geometric interpretation of (W,w)

-screw or glide components ?
-fixed points ?

symmetry-elements general-position
diagram diagram
 Fixed points of isometries
solution:
(W,w)Xf=Xf point, line, plane or space
no solution
Examples:

( )
What are the
0 1 0
fixed
0 x x

solution: -1 0 0 1/2 y = y

0 0 1 0 z z points of this
isometry?

no solution:
( )0
-1
0
1
0
0
0
0
1 1/2
0

0
x

z
=
x

z
 Geometric meaning of (W,w) (W,w)n=(I,t)
(W,w)n=(Wn,(Wn-1+...+ W+I)w) =(I,t)

(A) intrinsic translation part : glide or screw

component t/k
(A1) screw rotations:

(A2) glide reflections:

w
 Fixed points of (W,w)

(B) location (fixed points xF ):

(B1) t/k = 0:

(B2) t/k ≠ 0:
 Fixed points of isometries
solution: point, line, plane or space
(W,w)Xf=Xf no solution

Example: (W,w)=
( 0
-1
0
1
0
0
0
0
1
1/2

1/2
0

) What are the fixed

points of this
isometry?

(A) (W,w) 4=
( 1
0
0
0
1
0
0
0
1 )
0

2
t/k=
1/2
0

0 (W,w-t/k)=
( 0
-1
0
1
0
0
0
0
1
0

1/2

0 )
(B) Y(W) = Wk-1 + Wk-2 + ... + W + I

0 -1 0 -1 0 0 0 1 0 1 0 0 0 0 0

Y(W)= 1 0 0 + 0 -1 0 + -1 0 0 + 0 1 0 = 0 0 0
0 0 1 0 0 1 0 0 1 0 0 1 0 0 4

W3 W2 W I
 EXERCISES Problem 2.14 (cont.)

Determine the intrinsic translation parts (if

relevant) and the fixed points of the following
symmetry operations
(1) x,y,z (2) -x,y+1/2,-z+1/2
(3) -x,-y,-z (4) x,-y+1/2, z+1/2

screw rotations:
Y(W) = Wk-1 + Wk-2 + ... + W + I

glide reflections: w
fixed points:
EXAMPLE Space group P21/c (No. 14)

Geometric interpretation of (W,w)

-screw or glide components ?
-fixed points ?

symmetry-elements general-position
diagram diagram
 PRESENTATION OF
SPACE-GROUP SYMMETRY
IN
INTERNATIONAL TABLES
VOL. A
 INTERNATIONAL TABLES FOR
CRYSTALLOGRAPHY
VOLUME A: SPACE-GROUP SYMMETRY

Extensive tabulations and illustrations of the 17 plane groups

and the 230 space groups
•headline with the relevant group symbols;
•diagrams of the symmetry elements and of the
general position;
•specification of the origin and the asymmetric
unit;
•list of symmetry operations;
•generators;
•general and special positions with multiplicities,
site symmetries, coordinates and reflection
conditions;
•symmetries of special projections;
•extensive subgroup and supergroup data
GENERAL LAYOUT: LEFT-HAND PAGE
GENERAL LAYOUT: LEFT-HAND PAGE
General Layout: Right-hand page
General Layout: Right-hand page
 HERMANN-MAUGUIN
SYMBOLISM FOR SPACE
GROUPS
Hermann-Mauguin symbols for space groups

secondary tertiary
primary direction direction
direction
 14 Bravais Lattices
crystal family
Hermann-Mauguin symbols for space groups
 SPACE-GROUP
SYMMETRY OPERATIONS
 Crystallographic symmetry operations

characteristics: fixed points of isometries (W,w)Xf=Xf

geometric elements

Types of isometries preserve handedness

identity: the whole space fixed

translation t: no fixed point x̃ = x + t

rotation: one line fixed

φ = k × 360 /N ◦
rotation axis

screw rotation: no fixed point

screw axis screw vector
 do not
Types of isometries
preserve handedness

centre of roto-inversion fixed

roto-inversion: roto-inversion axis

inversion: centre of inversion fixed

reflection: plane fixed

reflection/mirror plane

glide reflection: no fixed point

glide plane glide vector
EXAMPLE Space group Cmm2 (No. 35)
Geometric
interpretation

glide plane, t=1/2a glide plane, t=1/2b

at y=1/4, ⊥b at x=1/4, ⊥a

General Position Matrix-column

presentation
of symmetry
operations

x+1/2,-y+1/2,z -x+1/2,y+1/2,z
 Problem 2.15 (a) Space group Cmm2 (No. 35)

General Position Matrix-column

presentation
of symmetry
operations
A) Characterize geometrically the
matrix-column pairs listed under General
position of the space group Cmm2 in ITA.

B) Try to determine the matrix-column

pairs of the symmetry operations whose
symmetry elements are indicated on the
unit-cell diagram

Geometric
interpretation
 .e s
h u
t .e
ys
.c r
w w
w
 Crystallographic databases

Group-subgroup
relations Structural utilities

Representations of
point and space groups

Solid-state applications
Crystallographic
Databases
International Tables for
Crystallography
 Bilbao Crystallographic Server

Problem: Matrix-column presentation

Geometrical interpretation GENPOS

space group

35
Example GENPOS: Space group Cmm2(35)

Matrix-column
presentation
of symmetry
operations

Geometric
interpretation

ITA
data
 Bilbao Crystallographic Server
Problem: Geometric SYMMETRY
Interpretation of (W,w) OPERATION
 EXERCISES Problem 2.14

Construct the matrix-column pairs (W,w) of the

following coordinate triplets:

(1) x,y,z (2) -x,y+1/2,-z+1/2

(3) -x,-y,-z (4) x,-y+1/2, z+1/2
Characterize geometrically these matrix-column
pairs taking into account that they refer to a
monoclinic basis with unique axis b,

Use the program SYMMETRY OPERATIONS for the

geometric interpretation of the matrix-column pairs of
the symmetry operations.
 EXERCISES

Problem 2.15 (b)

1. Characterize geometrically the matrix-column pairs

listed under General position of the space group
P4mm in ITA.
2. Consider the diagram of the symmetry elements of
P4mm. Try to determine the matrix-column pairs of
the symmetry operations whose symmetry
elements are indicated on the unit-cell diagram.

3. Compare your results with the results of the program

SYMMETRY OPERATIONS
SPACE GROUPS
DIAGRAMS
 Diagrams of symmetry elements

three different
settings

permutations
of a,b,c

Diagram of general
position points
Space group Cmm2 (No. 35)
Diagram of
symmetry elements
conventional setting

Diagram of general
position points

How many
general position
points per unit
cell are there?
Example: P4mm

Diagram of symmetry Diagram of general

elements position points
 Symmetry elements

Geometric Fixed points

Symmetry
elements } element
+
Element set
} Symmetry operations
that share the same
geometric element
Examples

Rotation axis } line

1st, ..., (n-1)th powers +
all coaxial equivalents
All rotations and screw rotations
with the same axis, the same
angle and sense of rotation and
the same screw vector (zero for
rotation) up to a lattice translation
vector.

Glide plane } plane

defining operation+
all coplanar equivalents
All glide reflections with the same
reflection plane, with glide of d.o.
(taken to be zero for reflections) by
a lattice translation vector.
Symmetry operations and symmetry elements
Geometric elements and Element sets

P. M. de Wolff et al. Acta Cryst (1992) A48 727

 Diagram of symmetry elements
Example: P4mm

Element set of (00z) line

}
All rotations and screw
Symmetry operations 1st, 2nd, 3rd powers + rotations with the same axis,
that share (0,0,z) as all coaxial equivalents the same angle and sense of
geometric element rotation and the same screw
vector (zero for rotation) up to
Element set of (0,0,z) line a lattice translation vector.

2 -x,-y,z

4+ -y,x,z

4- y,-x,z

2(0,0,1) -x,-y,z+1

... ...
 ORIGINS
AND
ASYMMETRIC UNITS
Space group Cmm2 (No. 35): left-hand page ITA

Origin statement
The site symmetry of the origin is stated,
if different from the identity.
A further symbol indicates all symmetry
elements (including glide planes and
screw axes) that pass through the origin, if any.

Space groups with two origins

For each of the two origins the location
relative to the other origin is also given.
Example: Different origins for Pnnn
Example: Asymmetric unit Cmm2 (No. 35)

ITA:

(output cctbx: Ralf Grosse-Kustelve)

ITA: An asymmetric unit of a space group is a (simply connected)

smallest closed part of space from which, by application of all
symmetry operations of the space group, the whole of space is filled.
Example: Asymmetric units for the space group P121
b

(output cctbx: Ralf Grosse-Kustelve)

 SITE-SYMMETRY
GENERAL POSITION
SPECIAL WYCKOFF
POSITIONS
 General and special Wyckoff positions
Site-symmetry group So={(W,w)} of a point Xo
(W,w)Xo = Xo

( a
d
g
b
e
h
c
f
i )
w1
w2
w3
x0
y0
z0
=
x0
y0
z0

General position Xo
S={(1,o)}≃ 1
Special position Xo
S> 1 ={(1,o),...,}

Site-symmetry groups: oriented symbols

 General position

~
(i) coordinate triplets of an image point X of
the original point X under (W,w) of G

(ii) short-hand notation of the matrix-column pairs

(W,w) of the symmetry operations of G

-presentation of infinite symmetry operations of G

(W,w) = (I,tn)(W,w0), 0≤wi0<1
 General Position of Space groups

Coset decomposition G:TG

(I,0) (W2,w2) ... (Wm,wm) ... (Wi,wi) General position

(I,t1) (W2,w2+t1) ... (Wm,wm+t1) ... (Wi,wi+t1)

(I,t2) (W2,w2+t2) ... (Wm,wm+t2) ... (Wi,wi+t2)
... ... ... ... ... ...
(I,tj) (W2,w2+tj) ... (Wm,wm+tj) ... (Wi,wi+tj)
... ... ... ... ... ...
Factor group G/TG
isomorphic to the point group PG of G
Point group PG = {I, W1, W2, ...,Wi}
 Coset Decomposition

Coset decomposition P21/c:T

(I,0) (2,0 ½ ½) (1,0) (m,0 ½ ½)

(I,t1) (2,0 ½ ½+t1) (1,t1) (m,0 ½ ½ +t1)
(I,t2) (2,0 ½ ½ +t2) (1,t2) (m,0 ½ ½ +t2)
... ... ... ... ... ...
(I,tj) (2,0 ½ ½ +tj) (1,tj) (m,0 ½ ½ +tj)
... ... ... ... ... ...
inversion (1,p q r): 1 at p/2,q/2,r/2
centers
(2,0 ½+v ½)
21screw (2,u ½+v ½ +w)
axes
(2,u ½ ½ +w)
Example: Calculation of the Site-symmetry groups

Group P-1

S={(W,w), (W,w)Xo = Xo}

( -1

-1

-1
0

0 ) 1/2

1/2
=
-1/2

-1/2

Sf={(1,0), (-1,101)Xf = Xf}

Sf≃{1, -1} isomorphic
 Bilbao Crystallographic Server

Problem: Wyckoff positions

Site-symmetry groups WYCKPOS

space group
Example WYCKPOS: Wyckoff Positions Ccce (68)

2 1/2,y,1/4

2 x,1/4,1/4
 EXERCISES Problem 2.16

Consider the special Wyckoff positions of the

the space group P4mm.
Determine the site-symmetry groups of Wyckoff
positions 1a and 1b. Compare the results with the
listed ITA data

The coordinate triplets (x,1/2,z) and (1/2,x,z),

belong to Wyckoff position 4f. Compare their
site-symmetry groups.

Compare your results with the results of the

program WYCKPOS.
 EXERCISES Problem 2.17

Consider the special Wyckoff positions of the

the space group P42/mbc (No. 135).

Determine the site-symmetry groups of Wyckoff

positions 4a, 4c, 4d and 8g. Compare the results with the
listed ITA data.

Compare your results with the results of the

program WYCKPOS.
 CO-ORDINATE
TRANSFORMATIONS
IN
CRYSTALLOGRAPHY
 They are briefly reviewed in & & & & & & &
The same point X is given with respect to a new coordinate system, r " x a ( y b ( z c"
i.e. the new basis vectors
5.1. TRANSFORMATIONS a &
Co-ordinate transformation
, b &
, c &
and
In this section, the new
OF THEthe origin O &
relations between
COORDINATE (Fig. SYSTEM the primed and unprimed
5.1.3.1), by the position vector quantities are treated.
P ! Q"1 :
notation
r& " x& a& ( yThe b ( general
& &
z& c& " transformation !3-dimensional(affine $ transformation)
! $ space
of the
coordinate system consists of two '
parts, a linear'# part and a shift
are written in the following a a
In this section, the relations between of origin.theThe #3 ! 3$
primed (a,unprimed
andmatrix b,Pc), # borigin
of '&
the ! P #O:
linear '# &
bpart point
!and the X(x,
#3 ! y,
1$ z)
quantities are treated. column matrix p, containing the components c' c'# the shift vector p,
of
The general transformationdefine
coordinate system consists of two
(affine
(P, p).
the transformation
transformation)uniquely.
parts, a linear These part
transformation
and a shift
(P,p)
of the It is represented by the symbol
rules apply also to the quantities covariant
' ' '
#3 ! 3$ matrix P of(i)theThe with respect to
! the
#3 !!basis! vectors a , b , c and contravariant! with! !
of
orsorigin.
of direct Thespace linear
linear part and (a the
partto implies
respect , b
a, b, c, which , c1$
a change ), origin
are written O’: point
of orientation
as column X(xorare, ythe, z )
or length
matrices. They
column
dices of amatrix
planep,(orcontaining
a set of theboth components
of the basis of the ofshift
vectors
indices a,vector p,direct space, [uvw], which are transformed
b, c, ini.e.
a direction
define
neral thetransformation,
affine transformation consistinguniquely.
of a shiftItofisoriginrepresented
by& & &by the symbol
vector pTransformation
with components p1 and p2 and amatrix-column c$P! (P,p)
pair
ect
by
space
a shift
or the coordinates change #a , b , c $ " #a, b,
(P, p).
reciprocal # # space $ ! $
m a, b to a , b . This implies a change in the coordinates of
# #
# u #
u &
rom(i)x, yThe
to x , linear
y. part implies a change of orientation or length or #P v & !PQ12# vP&13!
#11
rices:
both of the basis (i) linear
vectorspart: a, b, c, change
i.e. of orientation " #a, orb, length:$ #
c$% P w21 P22 wP23 (
'
es of matrices
verse a pointofinP& directand space
& p& are needed. They are
ors of reciprocal #a , bspace
, c $ " #a, b, c$P P31 P32 above, P33 the components of a
# In contrast
& to all quantities mentioned
Q ! P"1
f a direction in direct space P11 P12 position P13 vector" #Pr11ora ( 21 b ( P31 c,
thePcoordinates of a point X in direct space
$ x, y, z '
depend also on the shift of the origin in direct space. The
nts of a shift vector from " #a, b, c$% P21 P22 general P12 a ( P22 b is(given
P23 ((affine) transformation P32 c,by
& "1
he new origin q!O "P p! ! #P$13 a (!P23$b ( P33 c$"
nts of of anthe inverse origin P 31 P 32 P 33 x x
onsists & components of the negative shift vector " #% " %
gintheOcoordinate
to to origin system a# , "
O, with b# , #P i.e.a (
c# , 11 P
For 21 b ( P
a pure linear31 c, # y
transformation, the & ! Q & $ vector
# yshift q p is zero and the
# (ii) # origin # shift
q ! q1 a $ q2 b $ q3 c ! P12 a ( P22 b ( P32 c,
by
symbol a shift
is (P, vector
o). p(p z #1,p2,p3):
z
n part of a symmetry The determinant of P, det#P$,!should be positive. If $
det#P$ is
nsformation
in direct space (Q, q) is the inverse P
O’ = # O # #+ p
13 a (
transformationP
negative, 23 b (of
a P the
c$"
right-handed
33 origin O’
coordinate "hasQ 11 x $ Q 12 y $
system is transformed
Q13 z $ q 1
% into a
ng (Q, q) to the basis vectors a , b , c and the origin
d #4 ! 1$ column matrix of left-handed one coordinates
(or vice versa). !(p
If #1Q,p
det#P$212x ,p
$ 3Q)22in
" 0, y $ Q23 z $ q2 &!
the new basis vectors
sis
Forvectors
es of
a pure
a
-dimensional
a, b,
point
c withtransformation,
linear
in
origin O are obtained.
direct
transformation space
of a # are
and
the
b
shift
linearly
#
, some
vector thep
dependent isold
zeroandcoordinate
anddo the
not Q31 x $system
form $ Q33 z $ qcoordinate
Qa32 ycomplete 3
symbol is (P, o).
EXAMPLE
EXAMPLE
Transformation of the coordinates of a point X(x,y,z):

( )
-1
(X’)=(P,p)-1(X) x’ P11 P12 P13 p1 x
y’ = P21 P22 P23 p2 y
=(P-1, -P-1p)(X) z’ P31 P32 P33 p3 z

special cases
-origin shift (P=I):
-change of basis (p=o) :

Transformation of symmetry operations (W,w):

(W’,w’)=(P,p)-1(W,w)(P,p)
Transformation by (P,p) of the unit cell parameters:

metric tensor G: G´=Pt G P

Problem: SYMMETRY DATA
ITA SETTINGS

530 ITA settings of orthorhombic

and monoclinic groups
 SYMMETRY DATA: ITA SETTINGS

Monoclinic descriptions

abc cb̄a Monoclinic axis b

Transf. abc bac̄ Monoclinic axis c
abc ācb Monoclinic axis a
C 12/c1 A12/a1 A112/a B 112/b B 2/b11 C 2/c11 Cell type 1
HM C 2/c A12/n1 C 12/n1 B 112/n A112/n C 2/n11 B 2/n11 Cell type 2
I 12/a1 I 12/c1 I 112/b I 112/a I 2/c11 I 2/b11 Cell type 3

Orthorhombic descriptions
No. HM abc bac̄ cab c̄ba bca ac̄b
33 P na21 P na21 P bn21 P 21 nb P 21 cn P c21 n P n21 a
 Bilbao Crystallographic Server

Problem: Coordinate transformations

Generators GENPOS
General positions

space group

Transformation ITA-settings
of the basis symmetry data
 Example GENPOS:

default setting C12/c1

(W,w)A112/a=
(P,p)-1(W,w)C12/c1(P,p)

final setting A112/a

Example GENPOS: ITA settings of C2/c(15)

default setting A112/a setting

 Bilbao Crystallographic Server

Problem: Coordinate transformations WYCKPOS

Wyckoff positions

space group

ITA
settings
Transformation
of the basis
 EXERCISES Problem 2.18

Consider the space group P21/c (No. 14). Show that the
relation between the General and Special position data of
P1121/a (setting unique axis c ) can be obtained from the data
P121/c1(setting unique axis b ) applying the transformation
(a’,b’,c’)c = (a,b,c)bP, with P= c,a,b.

Use the retrieval tools GENPOS (generators and general

positions) and WYCKPOS (Wyckoff positions) for
accessing the space-group data. Get the data on general
and special positions in different settings either by
specifying transformation matrices to new bases, or by
selecting one of the 530 settings of the monoclinic and
orthorhombic groups listed in ITA.
 EXERCISES Problem 2.19
Use the retrieval tools GENPOS or Generators and General
positions, WYCKPOS (or Wyckoff positions) for accessing
the space-group data on the Bilbao Crystallographic Server or
Symmetry Database server. Get the data on general and
special positions in different settings either by specifying
transformation matrices to new bases, or by selecting one
of the 530 settings of the monoclinic and orthorhombic
groups listed in ITA.

Consider the General position data of the space group Im-3m

(No. 229). Using the option Non-conventional setting obtain the
matrix-column pairs of the symmetry operations with
respect to a primitive basis, applying the transformation
(a’,b’,c’) = 1/2(-a+b+c,a-b+c,a+b-c)