experiment header | look at your data file type
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@EXPER TITLE = 'ILL P V PB O ( X=0.75, P=1 BAR )' ; NATURE = 1 ; FILE = 11
@EXPER BGROUND = 8 ; ORIG = 250.000000
@DATA TEMP = 250.000000 ; SIZE = 5400 ; FILE = xnd_2.dat
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set also the number of points used for background
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wavelength | just set the right wavelength
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# the wavelength block
@LAMBDA
1.596 0 1 0
0 0 0.25 1
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background | to be set when the data have been read once
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# background
@BGROUND
12.000 65 0
22.000 61 0
23.000 68 0
26.000 76 0
38.000 69 0
80.000 99 0
140.000 112 0
157.000 130 0
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alignement characteristics | reset zero to 0.0 instead of 0.31
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# alignement characteristics
@SETTING
0.3134 1 0 0
0.6 1 0 0
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intrumental width and asym | here is the width at zero 2theta
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# intrumental width
@INSTRU
0 0 0.413967 1
0 0 0 0
# intrumental assym, these are strongly correlated with the zero
@ASYM
0.5 1 -0.1 1
0 0 0.1 1
-0.05 1 0 0
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phase header | nature=0 stand for ordinary crystalline phase
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@PHASE TITLE = 'PV-PB X=0.75' ; NATURE = 0 ; ORIG = 250.000000
# scale factor block
@SCALE
0.001305 1 0 0
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the scale factor can be set to a more reasonable value when data have been read
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crystal symmetry .... | set the number of independant atoms in the cell
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@CRYSTAL SYMGRP = R-3MH ; ATOM = 6 ; ORIEN = 1
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only few space groups have been tabulated, if not you have to introduce a table
in the header
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cell |
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# cell parameters block
@CELL
0 0
5.595 11 1.000000
5.595 11 1.000000
20.35 1
90 0
90 0
120 0
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# cell parameters block
@CELL
centering parameter
A variation is coupled with B
B
C
Alpha
Beta
Gamma
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prefered orientation | reset the -0.45 to 0.0 and its codeword to -1
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# prefered orientation definition
1
# prefered orientation block
@ORIEN
-0.45 1
0 0
0 0
# if required line width and assym
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atoms | the number of atoms is defined above in @CRYSTAL
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# one block for each atom
# atomic position
@ATOM NAME = PB1 ; CHEM = PB ; CASE = 1
@COORD
0 0
0 0
0 0
0.5 0
0.03 14 1.000000
0.03 14 1.000000
0.001 -1
0 0
0 0
0 0
@ATOM NAME = PB2 ; CHEM = PB ; CASE = 1
.....................
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# comments
NAME : identifier for the listing
CHEM : used to search the scattering table
CASE = 1 CASE=0
anisotropic isotropic
@COORD
X X
Y Y
Z Z
Occ. Occ.
B11 Biso
B22
B33
B12
B13
B23
@ATOM
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On unix run it with xnd test
then look at the pattern using xmgr -nxy test.plg