/usr/share/doc/drawxtl/examples/cazn5.ins.str is in drawxtl 5.5-3.
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inline shelx
TITL CaZn5 (Probe 7: Ca15Zn85, d.h. Zn-reichster Teil
TITL CCD 2566; T= 203 K !! Zn2-Hantel ganz deutlich !!!
CELL 0.7107 5.3338 5.3338 4.3004 90.0000 90.0000 120.0000
ZERR 1 0.0001 0.0000 0.0001 0.0000 0.0000 0.0000
REM ***************************
REM * Raumgruppe P6/mmm *
REM ***************************
LATT 1
SYMM -Y, X-Y, Z
SYMM Y-X, -X, Z
SYMM Y, X, Z
SYMM -X, Y-X, Z
SYMM X-Y, -Y, Z
SYMM X, Y, -Z
SYMM -Y, X-Y,-Z
SYMM Y-X, -X, -Z
SYMM Y, X, -Z
SYMM -X, Y-X,-Z
SYMM X-Y, -Y, -Z
SFAC CA ZN
UNIT 0.87 5.26
OMIT 0
L.S. 20
ACTA
CONN 40 3.0 $Zn $Zn
CONN 40 3.0 $Zn $CA
WGHT 0.017900
EXTI 0.087246
FVAR 1.01607 0.63242 0.00922 0.87090
CA1 1 0.000000 0.000000 0.000000 40.04167 0.01051 0.01051 =
0.01883 0.00000 0.00000 0.00525
ZN3 2 0.000000 0.000000 0.310636 -40.08334 0.01114 0.01114 =
0.00928 0.00000 0.00000 0.00557
ZN1 2 0.500000 0.000000 0.500000 10.12500 0.01204 0.00728 =
0.01571 0.00000 0.00000 0.00364
ZN21 2 0.333333 0.666667 0.000000 20.08333 31.00000
ZN22 2 0.293237 0.586474 0.000000 -20.08333 31.00000
HKLF 4 1 1 0 0 0 1 0 0 0 1
box 0.020 Black
background White
ellipsoids 0.50
axislines 0.00 Gray20
finish 0.70 0.30 0.08 0.01
orthographic
sphere CA 0.100 Red
sphere ZN 0.100 Green
labeltext -0.094 -0.094 -0.116 o
labeltext 1.094 0.000 0.000 a
labeltext 0.000 1.094 0.000 b
labeltext 0.000 0.000 1.116 c
pack -0.05 1.05 -0.05 1.05 -0.05 1.05
view -0.2 0.1 -21.7
mapcontour 150.000 mesh Blue
mapcontour 100.000 mesh Red
mapcontour 50.000 mesh Yellow
mapcontour 10.000 mesh Cyan
mapread m81 cazn5_jpdf_xyz.m81
mapregion 0.0000 1.0000 0.0000 1.0000 0.0000 1.0000
end
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