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<p><font face="Times New Roman">I did this rather quickly. So you
will have to double check if it looks correct or not.</font></p>
<p><font face="Times New Roman"><br>
</font></p>
<p><font face="Times New Roman">It looks like both your lattice parameters
and atomic positions are in the R-3 hexagonal setting. So enter
in SETSTRU [ </font><font face="Times New Roman"><a
href="http://www.cryst.ehu.es/cryst/setstru.html"
rel="nofollow">http://www.cryst.ehu.es/cryst/setstru.html</a>
]:<br>
</font></p>
<p><font face="Times New Roman"><br>
</font></p>
<p><font face="Times New Roman"># Comments start with #<br>
# Space Group ITA number<br>
148<br>
# Lattice parameters<br>
6.8275 6.8275 20.5619 90 90 120<br>
# Number of independent atoms in the asymmetric unit<br>
3<br>
# [atom type] [number] [WP] [x] [y] [z]<br>
Te 1 - 0.00367 0.36633 0.08513 <br>
Ge 2 - 0 0 0.059 <br>
Cr 3 - 0 0 0.3302<br>
</font></p>
<p><font face="Times New Roman"><br>
</font></p>
<p>Click Transform Structure</p>
<p><br>
</p>
<p>Select R-3: h for initial and R-3:r for Final. Then, SETSTRU
should output the rhombohedral settings:</p>
<p><br>
</p>
<p>Final Setting: R-3:r (148)148 #R-3:r<br>
7.9066 7.9066 7.9066 51.16 51.16 51.16<br>
3<br>
Te 1 - 0.088800 0.447790 -0.281200<br>
Ge 2 - 0.059000 0.059000 0.059000<br>
Cr 3 - 0.330200 0.330200 0.330200<br>
<br>
In StructGen, select 148_R-3 for the spacegroup. </p>
<p><br>
</p>
<p>Enter the "hexagonal" for the lattice parameters:</p>
<p><br>
</p>
<p><font face="Times New Roman">a = 6.8275 ang, b = 6.8275 ang, c =
20.5619 ang, alpha = 90 deg, beta = 90 deg, gamma = 120 deg</font></p>
<p><font face="Times New Roman"><br>
</font></p>
<p><font face="Times New Roman">For the atomic positions, enter the
inequivalent "rhombohedral" positions:</font></p>
<p><br>
<font face="Times New Roman">Te 0.088800 0.447790 -0.281200<br>
Ge 0.059000 0.059000 0.059000<br>
Cr 0.330200 0.330200 0.330200</font></p>
<p><br>
</p>
<p>After you save the structure and come back and view in StructGen
again, take note of the StructGen message under Inequivalent
Atoms:<br>
<br>
"positions must be specified in rhombohedral coordinates"</p>
<br>
See if the structure looks okay now (for example in XCrySDen or
VESTA).<br>
<br>
Reference: <font face="Times New Roman"><a
class="moz-txt-link-freetext"
href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12704.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12704.html</a></font><br>
<br>
<div class="moz-cite-prefix">On 11/12/2017 8:55 AM, Md. Fhokrul
Islam wrote:<br>
</div>
<blockquote type="cite"
cite="mid:CY1PR13MB0093635F5DDCC4C9E1855199D32A0@CY1PR13MB0093.namprd13.prod.outlook.com">
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<p><span style="font-size: 10pt;">Dear Wien2k users,</span><br>
</p>
<div style="color: rgb(0, 0, 0);">
<div class="BodyFragment"><font size="2"><span
style="font-size:10pt;">
<div class="PlainText"><br>
</div>
<div class="PlainText">I am trying to build the struct
file of Cr2Ge2Te6 crystal from space group and atomic
position using w2web.</div>
<div class="PlainText">I have obtained the information
about this crystal from springer database</div>
<div class="PlainText"><a
href="http://materials.springer.com/isp/crystallographic/docs/sd_1622000"
class="OWAAutoLink" id="LPlnk963027"
previewremoved="true" moz-do-not-send="true">http://materials.springer.com/isp/crystallographic/docs/sd_1622000</a><br>
<br>
</div>
<div class="PlainText">Space group: 148 (R-3 h)</div>
<div class="PlainText"><span>Lattice constants a, b,
c: 0.68275 (nm), </span><span style="font-size:
10pt;">0.68275 (nm), </span><span style="font-size:
10pt;">2.05619 (nm)</span></div>
<div class="PlainText"><span style="font-size: 10pt;">Angle
alpha, beta, gamma: 90, 90, 120</span></div>
<div class="PlainText"><br>
</div>
<div class="PlainText">atom Wychoff x
y z</div>
<div class="PlainText">
<div>Te <span style="white-space:pre"></span> 18f <span style="white-space:pre">
</span> <span style="white-space:pre"> </span>0.00367 <span style="white-space:pre">
</span>0.36633 <span style="white-space:pre"></span>0.08513 <span style="white-space: pre;"> </span><span style="white-space:pre"></span></div>
<div>Ge 6c <span style="white-space:pre"></span><span style="white-space:pre"></span>0
<span style="white-space:pre"></span> 0 <span style="white-space:pre"></span>
0.059
<span style="white-space:pre"></span>
<span style="white-space:pre">
</span></div>
<div>Cr <span style="white-space:pre"></span> 6c <span style="white-space:pre">
</span><span style="white-space:pre"></span>0 <span style="white-space:pre">
</span>0 <span style="white-space:pre"></span> 0.3302 <span style="white-space:pre">
</span></div>
<br>
</div>
<div class="PlainText">But if I use the coordinates of
each of these three atoms and space group in w2web, I
don't get the correct crystal structure.</div>
<div class="PlainText">Although I have managed to get
the structure from other online sources but I am
wondering if anyone can tell me how can </div>
<div class="PlainText">I use these info to <span
style="font-size: 10pt;">generate the structure
</span><span style="font-size: 10pt;">using</span><span
style="font-size: 10pt;"> w2web. </span></div>
<div class="PlainText"><br>
</div>
<div class="PlainText"><br>
</div>
<div class="PlainText">Thanks,</div>
<div class="PlainText">Fhokrul</div>
</span></font></div>
</div>
</div>
</blockquote>
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