Carlo, (I hope you don't mind me posting this to the list)
I tried your suggestion but the only way I could get the program to produce the correct atom positions, was to delete the old atoms and re-enter them. This is all that is required to fix the error.
O, that's pretty ugly. Reentering the angles seems to be the right thing to do only for the R -3 c space group we were discussing earlier. For P 63 m c it's indeed different. Maybe this is because the former group is a trigonal space group (with a hexagonal nonprimitive unit cell).
What concerns me more is that when I run the command line version of the program with the input file that I showed in my previous email, atoms gives the incorrect results. I can only conclude that there is something funny about the way the atom positions are read in in this case.
That's indeed pretty concerning. Actually for the moment the only safe thing for hexagonal structures seems to be using an old version of atoms (like v2.50) which obviously treats hexagonal structures correctly. Best, Peter -- -------------------------------------------------------------- Peter Pfalzer Universitaet Augsburg Tel: +49-821-598-3215 Lehrstuhl fuer Experimentalphysik II Fax: +49-821-598-3411 Universitaetsstr. 1 D-86135 Augsburg Germany Peter.Pfalzer@physik.uni-augsburg.de --------------------------------------------------------------