[Wien] ReCif2struct

[William Lafargue-dit-Hauret]

Just an ajustment for numerical reasons, maybe


Le 28/05/2018 à 17:37, Sherif Yehia a écrit :
> Dear William
>
>    As I just mention will use Notepad  I got the following warning
>
>  :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
> 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,
>
> Just open your cif file using a Notepad or a terminal, and you will 
> see more than one cell parameters and/or atomic coordinates are 
> present, as Xavier said. You can modify it by hand, but I recommend 
> you to use a crystallographic software to generate it safely (Endavour 
> for example).
> Cheers,
>
> William
>
>
> Le 27/05/2018 à 22:49, Sherif Yehia a écrit :
>
>     Dear users  and expert
>
>      I put question before on how to change cif to struct files   I
>     got kindly  help  on changing cif to struct from Xavier
>     Rocquefelte
>     <https://www.mail-archive.com/search?l=wien@zeus.theochem.tuwien.ac.at&q=from:%22Xavier+Rocquefelte%22>
>     Tue, 06 Mar 2018
>     <https://www.mail-archive.com/search?l=wien@zeus.theochem.tuwien.ac.at&q=date:20180306>
>
>
>     Your cif file contains 3 settings explaining why cif2struct cannot work.
>
>     unfortunately  I didn't   understand   what he did to change it to
>     one setting   (my mistake)
>
>     I am attaching another one for YFe3
>
>      Can I get some help with explanation on how to change .cif to
>     struct to work right
>
>     Thank you in advance
>
>
>
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> --
> 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: william.lafargue-dit-hau... at univ-rennes1.fr
>
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-- 
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: william.lafargue-dit-hauret at univ-rennes1.fr

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