<html><head></head><body><div style="font-family:Helvetica Neue, Helvetica, Arial, sans-serif;font-size:13px;"><div><span><pre style="margin: 0em;">Dear William <br><br> As I just mention will use Notepad I got the following warning<br><br><span> :WARNING: trigonal or hexagonal SG: position changed to proper fraction<br> 0.333333333333333 --> 0.333333333333333 <br> :WARNING: trigonal or hexagonal SG: position changed to proper fraction<br> 0.666666666666667 --> 0.666666666666667 <br> :WARNING: trigonal or hexagonal SG: position changed to proper fraction<br> 0.333333333333333 --> 0.333333333333333 <br> :WARNING: trigonal or hexagonal SG: position changed to proper fraction<br> 0.666666666666667 --> 0.666666666666667 <br> :WARNING: trigonal or hexagonal SG: position changed to proper fraction<br> 0.333333333333333 --> 0.333333333333333 <br> :WARNING: trigonal or hexagonal SG: position changed to proper fraction<br> 0.666666666666667 --> 0.666666666666667 <br></span><br>and the attached struct file with same space group for YFe3<br><br><br> is that acceptable or I am doing another mistake <br><br> Thanks for all the effort and time<br><br>Sherif<br><br><br><br><br><br><br><br>Dear Sherif,
</pre><tt>Just open your cif file using a Notepad or a terminal, and you will see
</tt><tt>more than one cell parameters and/or atomic coordinates are present, as
</tt><tt>Xavier said.
</tt><tt>You can modify it by hand, but I recommend you to use a crystallographic
</tt><tt>software to generate it safely (Endavour for example).
</tt><pre style="margin: 0em;">Cheers,
William
Le 27/05/2018 à 22:49, Sherif Yehia a écrit :
</pre><blockquote style="border-left: #5555EE solid 0.2em; margin: 0em; padding-left: 0.85em"><pre style="margin: 0em;">Dear users and expert
</pre><tt> I put question before on how to change cif to struct files I got
</tt><tt>kindly help on changing cif to struct from
</tt><tt>Xavier Rocquefelte
</tt><tt><<a href="https://www.mail-archive.com/search?l=wien@zeus.theochem.tuwien.ac.at&q=from:%22Xavier+Rocquefelte%22" rel="nofollow" target="_blank">https://www.mail-archive.com/search?l=wien@zeus.theochem.tuwien.ac.at&q=from:%22Xavier+Rocquefelte%22</a>>
</tt><tt>Tue, 06 Mar 2018
</tt><tt><<a href="https://www.mail-archive.com/search?l=wien@zeus.theochem.tuwien.ac.at&q=date:20180306" rel="nofollow" target="_blank">https://www.mail-archive.com/search?l=wien@zeus.theochem.tuwien.ac.at&q=date:20180306</a>>
</tt><tt>
</tt><pre style="margin: 0em;">Your cif file contains 3 settings explaining why cif2struct cannot work.
</pre><tt>unfortunately I didn't understand what he did to change it to one
</tt><tt>setting (my mistake)
</tt><pre style="margin: 0em;">I am attaching another one for YFe3
</pre><tt> Can I get some help with explanation on how to change .cif to struct
</tt><tt>to work right
</tt><pre style="margin: 0em;">Thank you in advance
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</pre></blockquote><pre style="margin: 0em;">--
William LAFARGUE-DIT-HAURET
PhD Student
--------------------------------------------------
Institut des Sciences Chimiques de Rennes UMR 6226
Equipe Chimie Théorique Inorganique
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