[Wien] ReCif2struct

[Sherif Yehia]

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 fromXavier 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 rightThank 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
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