11.2.

Derivation of symbols and coordinate triplets

BY W. FISCHER AND E. KOCH
WITH TABLES 11.2.2.1 AND 11.2.2.2 BY H. ARNOLD
11.2.1. Derivation of symbols for symmetry operations
from coordinate triplets or matrix pairs
In the space-group tables, all symmetry operations with 0 _ w < 1
are listed explicitly. As a consequence, the number of entries under
the heading Symmetry operations equals the multiplicity of the
general position. For space groups with centred unit cells, w _ 1
may result if the centring translations are applied to the explicitly
listed coordinate triplets. In those cases, all w values have been
reduced modulo 1 for the derivation of the corresponding symmetry
operations (see Section 2.2.9). In addition to the tabulated symmetry
operations, each space group contains an innite number of further
operations obtained by application of integral lattice translations. In
many cases, it is not trivial to obtain the additional symmetry
operations (cf. Part 4) from the ones listed. Therefore, a general
procedure is described below by which symbols for symmetry
operations as described in Section 11.1.2 may be derived from
coordinate triplets or, more specically, from the corresponding
matrix pairs (W, w). [For a similar treatment of this topic, see
Wondratschek & Neubuser (1967).] This procedure may also be
applied to cases where space groups are given in descriptions not
contained in International Tables. In practice, two cases may be
distinguished:
(i) The matrix W is the unit matrix:
W = I =
1 0 0
0 1 0
0 0 1
0
@
1
A
:
In this case, the symmetry operation is a translation with translation
vector w.
Example
x
1
2
, y
1
2
, z = W =
1 0 0
0 1 0
0 0 1
0
B
@
1
C
A = I, w =
1
2
1
2
0
0
B
@
1
C
A
= translation with translation vector w =
1
2
a
1
2
b
(C centring):
(ii) The matrix W is not the unit matrix: W ,= I: In this case, one
calculates the trace, tr(W) = W
11
W
22
W
33
, and the determi-
nant, det (W), and identies the type of the rotation part of the
symmetry operation from Table 11.2.1.1.
One has to distinguish three subcases:
(a) W corresponds to a rotoinversion. The inversion point X is
obtained by solving the equation (W, w)x = x. For a rotoinver-
sion other than

1, the location of the axis follows from the
equation (W, w)
2
x = (W
2
, Ww w)x = x. The rotation sense
may be found either by geometrical inspection of a pair of points
related by the symmetry operation or by the algebraic procedure
described below.
Example
z, y
1
2
, x
1
2
= W =
0 0 1
0

1 0

1 0 0
0
B
@
1
C
A, w =
0
1
2
1
2
0
B
@
1
C
A
=tr(W) = 1, det (W) = 1
=fourfold rotoinversion;
(W, w)x = x =
0 0 1
0

1 0

1 0 0
0
B
@
1
C
A
x
y
z
0
B
@
1
C
A
0
1
2
1
2
0
B
@
1
C
A =
x
y
z
0
B
@
1
C
A
=x = y = z =
1
4
=inversion point at
1
4
1
4
1
4
;
(W
2
, Ww w)x = x
=

1 0 0
0 1 0
0 0

1
0
B
@
1
C
A
x
y
z
0
B
@
1
C
A
1
2
0
1
2
0
B
@
1
C
A =
x
y
z
0
B
@
1
C
A
=x = z =
1
4
, y undetermined
=rotoinversion axis at
1
4
y
1
4
;
(W, w)
1
4
1
4
z
0
B
@
1
C
A =
0 0 1
0

1 0

1 0 0
0
B
@
1
C
A
1
4
1
4
z
0
B
@
1
C
A
0
1
2
1
2
0
B
@
1
C
A =
z
1
4
1
4
0
B
@
1
C
A
=the rotation sense is negative as verified by
geometrical inspection.
=

4
1
4
, y,
1
4
;
1
4
,
1
4
,
1
4
:
(b) W corresponds to an n-fold rotation. (W, w) is thus either a
rotation or a screw rotation. To distinguish between these
alternatives, (W, w)
n
= (I, t) has to be calculated. For t = o,
(W, w) describes a pure rotation, the rotation axis of which is
found by solving (W, w)x = x. For t ,= o, (W, w) describes a screw
rotation with screw part w
g
= (1=n)t. The location of the screw axis
is found as the set of xed points for the corresponding pure rotation
(W, w
l
) with w
l
= w w
g
, i.e. by solving (W, w
l
)x = x. The sense
of the rotation may be found either by geometrical inspection or by
the algebraic procedure described below.
Example
z, x
1
2
, y = W =
0 0

1

1 0 0
0 1 0
0
B
@
1
C
A, w =
0
1
2
0
0
B
@
1
C
A
=tr(W) = 0, det (W) = 1
=threefold rotation or screw rotation;
(W, w)
3
= (W
3
, W
2
w Ww w)
and
Table 11.2.1.1. Identification of the type of the rotation part of
the symmetry operation
tr(W) 3 2 1 0 1 2 3
det (W)
1 2 3 4 6 1
1

1

6

4

3 m
812
International Tables for Crystallography (2006). Vol. A, Chapter 11.2, pp. 812816.
Copyright 2006 International Union of Crystallography
W
2
w Ww w = t =

1
2
1
2
1
2
0
B
@
1
C
A
=threefold screw rotation with screw part
w
g
=
1
3
t =

1
6
1
6
1
6
0
B
@
1
C
A;
(W, w
l
)x = x
=
0 0

1

1 0 0
0 1 0
0
B
@
1
C
A
x
y
z
0
B
@
1
C
A
1
6
1
3

1
6
0
B
@
1
C
A =
x
y
z
0
B
@
1
C
A
=y =
1
3
x; z =
1
6
x; x undetermined
=screw axis at x,
1
3
x,
1
6
x
(for the sense of rotation see example below):
(c) W corresponds to a (glide) reection. The glide char-
acter is now found by means of the equation
(W, w)
2
= (I, Ww w) = (I, t). For t = o, (W, w) describes a
pure reection and the location of the mirror plane follows from
(W, w)x = x. For t ,= o, (W, w) corresponds to a glide reection
with glide part w
g
=
1
2
t. The location of the glide plane is the set of
xed points for the corresponding pure reection (W, w
l
) =
(W, w
1
2
t) and is thus calculated by solving (W, w
l
)x = x.
Example
y
1
2
, x, z
3
4
= W =
0

1 0

1 0 0
0 0 1
0
B
@
1
C
A, w =
1
2
0
3
4
0
B
@
1
C
A
=tr(W) = 1, det (W) = 1
=reflection or glide reflection;
(W, w)
2
= (W
2
, Ww w), Ww w = t =
1
2

1
2
3
2
0
B
@
1
C
A
=glide reflection with glide part
w
g
=
1
2
t =
1
4

1
4
3
4
0
B
@
1
C
A;
(W, w
l
)x = x =
0

1 0

1 0 0
0 0 1
0
B
@
1
C
A
x
y
z
0
B
@
1
C
A
1
4
1
4
0
0
B
@
1
C
A =
x
y
z
0
B
@
1
C
A
=y = x
1
4
; x, z undetermined
=glide plane d at x, x
1
4
, z
=d(
1
4
,
1
4
,
3
4
) x, x
1
4
, z:
The sense of a pure or screw rotation or of a rotoinversion may be
calculated as follows: One takes two arbitrary points P
0
and P
1
on
the rotation axis, P
0
having the lower value for the free parameter of
the axis. One takes a point P
2
not lying on the axis and generates P
3
from P
2
by the symmetry operation under consideration. One
calculates the determinant d of the matrix (v
1
, v
2
, v
3
) composed of
the components of vectors v
1
= P
0
P
1

, v
2
= P
0
P
2

and v
3
= P
0
P
3

.
For rotations or screw rotations, the sense is positive for d > 0 and
negative for d < 0. For rotoinversions, the sense is positive for
d < 0 and negative for d > 0.
Example
According to example in (b) above, the triplet z, x
1
2
, y
represents a threefold screw rotation with screw part

1
6
1
6
1
6
0
B
@
1
C
Aand
screw axis at x,
1
3
x,
1
6
x. To obtain the sense of the rotation,
the points 0
1
3
1
6
and
1
6
1
6
0 are used as P
0
and P
1
on the axis and the
points 000 and 0
1
2
0 as P
2
and P
3
outside the axis. The resulting
vectors are
v
1
=
1
6

1
6

1
6
0
B
@
1
C
A, v
2
=
0

1
3

1
6
0
B
@
1
C
A, v
3
=
0
1
6

1
6
0
B
@
1
C
A
=d =
1
6
0 0

1
6

1
3
1
6

1
6

1
6

1
6

=
1
72
> 0
=the sense of the rotation is positive
=3

(
1
6
,
1
6
,
1
6
) x,
1
3
x,
1
6
x:
11.2.2. Derivation of coordinate triplets from symbols for
symmetry operations
A particular symmetry operation is uniquely described by its
symbol, as introduced in Section 11.1.2, and the coordinate system
to which it refers. In the examples of the previous section, the
symbols have been derived from the coordinate triplets representing
the respective symmetry operations. Inversely, the pair (W, w) of
the symmetry operation and the coordinate triplet of the image point
can be deduced from the symbol.
(i) For all symmetry operations of space groups, the rotation
parts W referring to conventional coordinate systems are listed in
Tables 11.2.2.1 and 11.2.2.2 as matrices for point-group symmetry
operations. For rotoinversions, the position of the inversion point at
0, 0, 0 is not explicitly given.
(ii) The location part w
l
of w may easily be derived from
(W, w
l
)
x
0
y
0
z
0
0
@
1
A
=
x
0
y
0
z
0
0
@
1
A
, i:e: w
l
= (I W)
x
0
y
0
z
0
0
@
1
A
with x
0
, y
0
, z
0
being the coordinate triplet of the inversion point of a
rotoinversion or the coordinate triplet of an arbitrary xed point of
any other symmetry operation. The intrinsic translation part w
g
of
w is given explicitly in the symbol of the symmetry operation, so
that the translation part w is obtained as
w = w
g
w
l
=
w
1
w
2
w
3
0
@
1
A
:
(iii) The coordinate triplet ~x, ~y, ~z corresponding to the symmetry
operation is now given by
~x = W
11
x W
12
y W
13
z w
1
~y = W
21
x W
22
y W
23
z w
2
~z = W
31
x W
32
y W
33
z w
3
:
813
11.2. DERIVATION OF SYMBOLS AND COORDINATE TRIPLETS
Example
4

(0, 0,
3
4
)
1
4
,
1
4
, z tetragonal system
4

0, 0, z = W =
0 1 0

1 0 0
0 0 1
0
@
1
A
from Table 11.2.2.1:
x
0
=
1
4
, y
0
=
1
4
, z
0
= 0 is a xed point of 4
1
4
,
1
4
, z, i.e. a point on
the screw axis.
w
l
= (I W)
x
0
y
0
z
0
0
B
@
1
C
A
=w
l
=
1

1 0
1 1 0
0 0 0
0
B
@
1
C
A
1
4

1
4
0
0
B
@
1
C
A =
1
2
0
0
0
B
@
1
C
A;
w = w
g
w
l
=w =
0
0
3
4
0
B
@
1
C
A
1
2
0
0
0
B
@
1
C
A =
1
2
0
3
4
0
B
@
1
C
A
=~x = y
1
2
, ~y = x, ~z = z
3
4
:
References
Wondratschek, H. & Neubuser, J. (1967). Determination of the
symmetry elements of a space group from the general positions
listed in International Tables for X-ray Crystallography, Vol. I.
Acta Cryst. 23, 349352.
814
11. SYMMETRY OPERATIONS
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x
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[
x
,
y
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z
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0
0
0
1
0
0
0
1
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1A
3

x
,
x
,
x
[
1
1
1
[
z
,
x
,
y
0
0
1
1
0
0
0
1
0
0@
1A
3

x
,
x
,
x
[
1
1
1
[
z
,
x
,
y
0
0
1
1
0
0
0
1
0
0@
1A
3

x
,
x
,
x
[
1
1
1
[
z
,
x
,
y
0
0
1
1
0
0
0
1
0
0@
1A
3

x
,
x
,
x
[
1
1
1
[
z
,
x
,
y
0
0
1
1
0
0
0
1
0
0@
1A
3

x
,
x
,
x
[
1
1
1
[
y
,
z
,
x
0
1
0
0
0
1
1
0
0
0@
1A
3

x
,
x
,
x
[
1
1
1
[
y
,
z
,
x
0
1
0
0
0
1
1
0
0
0@
1A
3

x
,
x
,
x
[
1
1
1
[
y
,
z
,
x
0
1
0
0
0
1
1
0
0
0@
1A
3

x
,
x
,
x
[
1
1
1
[
y
,
z
,
x
0
1
0
0
0
1
1
0
0
0@
1A
2
x
,
x
,
0
[
1
1
0
[
y
,
x
,
z
0
1
0
1
0
0
0
0
1
0@
1A
2
x
,
0
,
x
[
1
0
1
[
z
,
y
,
x
0
0
1
0
1
0
1
0
0
0@
1A
2
0
,
y
,
y
[
0
1
1
[
x
,
z
,
y
1
0
0
0
0
1
0
1
0
0@
1A
2
x
,
x
,
0
[
1
1
0
[
y
,
x
,
z
0
1
0
1
0
0
0
0
1
0@
1A
2
x
,
0
,
x
[
1
0
1
[
z
,
y
,
x
0
0
1
0
1
0
1
0
0
0@
1A
2
0
,
y
,
y
[
0
1
1
[
x
,
z
,
y
1
0
0
0
0
1
0
1
0
0@
1A
4

0
,
0
,
z
[
0
0
1
[
y
,
x
,
z
0
1
0
1
0
0
0
0
1
0@
1A
4

0
,
y
,
0
[
0
1
0
[
z
,
y
,
x
0
0
1
0
1
0
1
0
0
0@
1A
4

x
,
0
,
0
[
1
0
0
[
x
,
z
,
y
1
0
0
0
0
1
0
1
0
0@
1A
4

0
,
0
,
z
[
0
0
1
[
y
,
x
,
z
0
1
0
1
0
0
0
0
1
0@
1A
4

0
,
y
,
0
[
0
1
0
[
z
,
y
,
x
0
0
1
0
1
0
1
0
0
0@
1A
4

x
,
0
,
0
[
1
0
0
[
x
,
z
,
y
1
0
0
0
0
1
0
1
0
0@
1A
1
0
,
0
,
0
x
,
y
,
z
1
0
0
0
1
0
0
0
1
0@
1A
m
x
,
y
,
0
[
0
0
1
[
x
,
y
,
z
1
0
0
0
1
0
0
0
1
0@
1A
m
x
,
0
,
z
[
0
1
0
[
x
,
y
,
z
1
0
0
0
1
0
0
0
1
0@
1A
m
0
,
y
,
z
[
1
0
0
[
x
,
y
,
z
1
0
0
0
1
0
0
0
1
0@
1A
3

x
,
x
,
x
[
1
1
1
[
z
,
x
,
y
0
0
1
1
0
0
0
1
0
0@
1A
3

x
,
x
,
x
[
1
1
1
[
z
,
x
,
y
0
0
1
1
0
0
0
1
0
0@
1A
3

x
,
x
,
x
[
1
1
1
[
z
,
x
,
y
0
0
1
1
0
0
0
1
0
0@
1A
3

x
,
x
,
x
[
1
1
1
[
z
,
x
,
y
0
0
1
1
0
0
0
1
0
0@
1A
3

x
,
x
,
x
[
1
1
1
[
y
,
z
,
x
0
1
0
0
0
1
1
0
0
0@
1A
3

x
,
x
,
x
[
1
1
1
[
y
,
z
,
x
0
1
0
0
0
1
1
0
0
0@
1A
3

x
,
x
,
x
[
1
1
1
[
y
,
z
,
x
0
1
0
0
0
1
1
0
0
0@
1A
3

x
,
x
,
x
[
1
1
1
[
y
,
z
,
x
0
1
0
0
0
1
1
0
0
0@
1A
m
x
,
x
,
z
[
1
1
0
[
y
,
x
,
z
0
1
0
1
0
0
0
0
1
0@
1A
m
x
,
y
,
x
[
1
0
1
[
z
,
y
,
x
0
0
1
0
1
0
1
0
0
0@
1A
m
x
,
y
,
y
[
0
1
1
[
x
,
z
,
y
1
0
0
0
0
1
0
1
0
0@
1A
m
x
,
x
,
z
[
1
1
0
[
y
,
x
,
z
0
1
0
1
0
0
0
0
1
0@
1A
m
x
,
y
,
x
[
1
0
1
[
z
,
y
,
x
0
0
1
0
1
0
1
0
0
0@
1A
m
x
,
y
,
y
[
0
1
1
[
x
,
z
,
y
1
0
0
0
0
1
0
1
0
0@
1A
4

0
,
0
,
z
[
0
0
1
[
y
,
x
,
z
0
1
0
1
0
0
0
0
1
0@
1A
4

0
,
y
,
0
[
0
1
0
[
z
,
y
,
x
0
0
1
0
1
0
1
0
0
0@
1A
4

x
,
0
,
0
[
1
0
0
[
x
,
z
,
y
1
0
0
0
0
1
0
1
0
0@
1A
4

0
,
0
,
z
[
0
0
1
[
y
,
x
,
z
0
1
0
1
0
0
0
0
1
0@
1A
4

0
,
y
,
0
[
0
1
0
[
z
,
y
,
x
0
0
1
0
1
0
1
0
0
0@
1A
4

x
,
0
,
0
[
1
0
0
[
x
,
z
,
y
1
0
0
0
0
1
0
1
0
0@
1A
815
11.2. DERIVATION OF SYMBOLS AND COORDINATE TRIPLETS
Table 11.2.2.2. Matrices for point-group symmetry operations and orientation of corresponding symmetry elements, referred to a
hexagonal coordinate system (cf. Table 2.1.2.1)
Symbol of
symmetry
operation and
orientation of
symmetry
element
Transformed
coordinates
~x, ~y, ~z Matrix W
Symbol of
symmetry
operation and
orientation of
symmetry
element
Transformed
coordinates
~x, ~y, ~z Matrix W
Symbol of
symmetry
operation and
orientation of
symmetry
element
Transformed
coordinates
~x, ~y, ~z Matrix W
1 x, y, z 1 0 0
0 1 0
0 0 1
0
@
1
A
3

0, 0, z
[001[
y, x y, z 0

1 0
1

1 0
0 0 1
0
@
1
A
3

0, 0, z
[001[
y x, x, z

1 1 0

1 0 0
0 0 1
0
@
1
A
2 0, 0, z
[001[
x, y, z

1 0 0
0

1 0
0 0 1
0
@
1
A
6

0, 0, z
[001[
x y, x, z 1

1 0
1 0 0
0 0 1
0
@
1
A
6

0, 0, z
[001[
y, y x, z 0 1 0

1 1 0
0 0 1
0
@
1
A
2 x, x, 0
[110[
y, x, z 0 1 0
1 0 0
0 0

1
0
@
1
A
2 x, 0, 0
[100[
x y, y, z 1

1 0
0

1 0
0 0

1
0
@
1
A
2 0, y, 0
[010[
x, y x, z

1 0 0

1 1 0
0 0

1
0
@
1
A
2 x, x, 0
[1

10[
y, x, z 0

1 0

1 0 0
0 0

1
0
@
1
A
2 x, 2x, 0
[120[
y x, y, z

1 1 0
0 1 0
0 0

1
0
@
1
A
2 2x, x, 0
[210[
x, x y, z 1 0 0
1

1 0
0 0

1
0
@
1
A

1 0, 0, 0 x, y, z

1 0 0
0

1 0
0 0

1
0
@
1
A

0, 0, z
[001[
y, y x, z 0 1 0

1 1 0
0 0

1
0
@
1
A

0, 0, z
[001[
x y, x, z 1

1 0
1 0 0
0 0

1
0
@
1
A
m x, y, 0
[001[
x, y, z 1 0 0
0 1 0
0 0

1
0
@
1
A

0, 0, z
[001[
y x, x, z

1 1 0

1 0 0
0 0

1
0
@
1
A

0, 0, z
[001[
y, x y, z 0

1 0
1

1 0
0 0

1
0
@
1
A
m x, x, z
[110[
y, x, z 0

1 0

1 0 0
0 0 1
0
@
1
A
m x, 2x, z
[100[
y x, y, z

1 1 0
0 1 0
0 0 1
0
@
1
A
m 2x, x, z
[010[
x, x y, z 1 0 0
1

1 0
0 0 1
0
@
1
A
m x, x, z
[1

10[
y, x, z 0 1 0
1 0 0
0 0 1
0
@
1
A
m x, 0, z
[120[
x y, y, z 1

1 0
0

1 0
0 0 1
0
@
1
A
m 0, y, z
[210[
x, y x, z

1 0 0

1 1 0
0 0 1
0
@
1
A
816
11. SYMMETRY OPERATIONS
references