<DIV>Hi Michael and all Wien users,</DIV> <DIV>Thanks for your suggestion and sorry for late response becoz in the mean time I was doing my homework.I downloded the software cryscon and performing the conversion.At frist putting two inequivalent positions (1-Al,1-O) in Wien, I got the suggested space group 1 P1.Then putting all 30 posiions (12-Al,18-O),it was 165 where as expected space group 167R-c:H.</DIV> <DIV>What can I do now? Please suggest me.</DIV> <DIV>One more cofusion,why angles are 90.00 and cell parameters</DIV> <DIV>are in hexagonal fashion where as positions are in rhombohedral pattern in Wien?</DIV> <DIV>please help me.</DIV> <DIV>swati.</DIV> <DIV><B><I>Michael Fischer <dommiguel@gmx.de></I></B> wrote:</DIV> <BLOCKQUOTE class=replbq style="PADDING-LEFT: 5px; MARGIN-LEFT: 5px; BORDER-LEFT: #1010ff 2px solid">Hello,<BR><BR>I do not have much experience with hexagonal and rhombohedral cells in <BR>WIEN2k, but from a general
point of view, I can recommend the shareware <BR>tool Cryscon, available online from www.shapesoftware.com.<BR>This program includes many standard transformation matrices, such as <BR>those for a transformation between hexagonal and rhombohedral setting.<BR>For Al2O3, the resulting structural parameters in hexagonal setting <BR>should be something like:<BR>Al (0 0 0.35216)<BR>O (0.30624 0 1/4)<BR>(Data taken from Lewis et al, Acta Cryst A38, p. 733, 1982)<BR>NB: I did not apply the transformation for your data, this is just to <BR>give you an idea what the results should be approximately.<BR><BR>Greetings<BR>Michael<BR><BR>_______________________________________________<BR>Wien mailing list<BR>Wien@zeus.theochem.tuwien.ac.at<BR>http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien<BR></BLOCKQUOTE><BR><p> 
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