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 _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- 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...@univ-rennes1.fr _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
YFe3.struct
Description: Binary data
_______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
