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<p><font face="Helvetica, Arial, sans-serif">Just an ajustment for
numerical reasons, maybe</font><br>
</p>
<br>
<div class="moz-cite-prefix">Le 28/05/2018 à 17:37, Sherif Yehia a
écrit :<br>
</div>
<blockquote type="cite"
cite="mid:470778340.1966361.1527521822936@mail.yahoo.com">
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<pre style="margin: 0em;">Dear William
As I just mention will use Notepad I got the following warning
<span> :WARNING: trigonal or hexagonal SG: position changed to proper fraction
0.333333333333333 --> 0.333333333333333
:WARNING: trigonal or hexagonal SG: position changed to proper fraction
0.666666666666667 --> 0.666666666666667
:WARNING: trigonal or hexagonal SG: position changed to proper fraction
0.333333333333333 --> 0.333333333333333
:WARNING: trigonal or hexagonal SG: position changed to proper fraction
0.666666666666667 --> 0.666666666666667
:WARNING: trigonal or hexagonal SG: position changed to proper fraction
0.333333333333333 --> 0.333333333333333
:WARNING: trigonal or hexagonal SG: position changed to proper fraction
0.666666666666667 --> 0.666666666666667
</span>
and the attached struct file with same space group for YFe3
is that acceptable or I am doing another mistake
Thanks for all the effort and time
Sherif
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" moz-do-not-send="true">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" moz-do-not-send="true">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
Université de Rennes 1 - Campus de Beaulieu
35042 Rennes, France
Building 10B, Desk 211
Phone: +33 (0)2.23.23.57.91
Email: <a class="moz-txt-link-abbreviated" href="mailto:william.lafargue-dit-hau...@univ-rennes1.fr">william.lafargue-dit-hau...@univ-rennes1.fr</a>
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<pre wrap="">_______________________________________________
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</pre>
</blockquote>
<br>
<pre class="moz-signature" cols="72">--
William LAFARGUE-DIT-HAURET
PhD Student
--------------------------------------------------
Institut des Sciences Chimiques de Rennes UMR 6226
Equipe Chimie Théorique Inorganique
Université de Rennes 1 - Campus de Beaulieu
35042 Rennes, France
Building 10B, Desk 211
Phone: +33 (0)2.23.23.57.91
Email: <a class="moz-txt-link-abbreviated" href="mailto:william.lafargue-dit-hauret@univ-rennes1.fr">william.lafargue-dit-hauret@univ-rennes1.fr</a></pre>
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