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<div>I find different data, I do not know if they are equivalent:</div>
<div>Title Crystallographic, magnetic and electronic structures of a new layered </div>
<div> ferromagnetic compound Cr2 Ge2 Te6</div>
<div>Author(s) Carteaux, V.;Brunet, D.;Ouvrard, G.;Andre, G.</div>
<div>Reference Journal of Physics: Condensed Matter</div>
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<div>Atom # OX SITE x y z SOF H ITF(B) </div>
<div> Te 1 -2 18 f 0.663(1) -.033(1) 0.2482(5) 1. 0 0.5</div>
<div> Cr 1 +2 6 c 0 0 0.3302(1) 1. 0 0.5</div>
<div> Ge 1 +4 6 c 0 0 0.0590(6) 1. 0 0.5</div>
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<p>and they have two symilar structures</p>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>De:</b> Wien <wien-bounces@zeus.theochem.tuwien.ac.at> en nombre de Gavin Abo <gsabo@crimson.ua.edu><br>
<b>Enviado:</b> domingo, 12 de noviembre de 2017 12:41:13 p. m.<br>
<b>Para:</b> wien@zeus.theochem.tuwien.ac.at<br>
<b>Asunto:</b> Re: [Wien] Generating struct from space group and coordinates</font>
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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>
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<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>
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<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>
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<p>Click Transform Structure</p>
<p><br>
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<p>Select R-3: h for initial and R-3:r for Final. Then, SETSTRU should output the rhombohedral settings:</p>
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<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>
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In StructGen, select 148_R-3 for the spacegroup. </p>
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<p>Enter the "hexagonal" for the lattice parameters:</p>
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<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>
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<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>
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<p>After you save the structure and come back and view in StructGen again, take note of the StructGen message under Inequivalent Atoms:<br>
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"positions must be specified in rhombohedral coordinates"</p>
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See if the structure looks okay now (for example in XCrySDen or VESTA).<br>
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Reference: <font face="Times New Roman"><a class="x_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>
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<div class="x_moz-cite-prefix">On 11/12/2017 8:55 AM, Md. Fhokrul Islam wrote:<br>
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<p><span style="font-size:10pt">Dear Wien2k users,</span><br>
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<div class="x_PlainText">I am trying to build the struct file of Cr2Ge2Te6 crystal from space group and atomic position using w2web.</div>
<div class="x_PlainText">I have obtained the information about this crystal from springer database</div>
<div class="x_PlainText"><a href="http://materials.springer.com/isp/crystallographic/docs/sd_1622000" class="x_OWAAutoLink" id="LPlnk963027">http://materials.springer.com/isp/crystallographic/docs/sd_1622000</a><br>
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<div class="x_PlainText">Space group: 148 (R-3 h)</div>
<div class="x_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="x_PlainText"><span style="font-size:10pt">Angle alpha, beta, gamma: 90, 90, 120</span></div>
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<div class="x_PlainText">atom Wychoff x y z</div>
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<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">
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<div class="x_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="x_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="x_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>
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<div class="x_PlainText">Thanks,</div>
<div class="x_PlainText">Fhokrul</div>
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