Dear Apu The correct information are: **Zr** Zirconium Metal hexagonal (Mg-type) 10.00 .010 1 .500 3.2320 3.2320 5.1470 90.0000 90.0000 120.0000 P 63/M M C 194 ZR 2c .3333 .6667 .2500 1.000
Therefore you must give to GSAS only the 1/3 2/3 1/4 position. All the other equivalent positions will be created automatically by GSAS through the space group P 63/m m c. Stefano Agrestini On Sat, 2 Oct 2004 [EMAIL PROTECTED] wrote: > > > Dear All, > > I am trying to do Rietveld refinement of� Zirconium using GSAS. Its space > group is p 63/mmc (194). It is a hexagonal closed packed system with two > atoms per unit cell. Position of the one atom is (0, 0, 0) and that of > the other is (2/3, 1/3, 1/2). <> > I am also giving the atom coordinates i.e. x,y,z as (0, 0, 0) for Zr1 and > (0.666, 0.333, 0.5) for ZR2 in GSAS. > > I think I am doing wrong because it is giving very bad result.. > > Please suggest what should I give as the atom coordinates. > > Thanking you all. > > Regards, > > Apu > > /_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/ > Apu Sarkar > Research Fellow > Variable Energy Cyclotron Centre > Kolkata 700 064 > phone: 91-33-2337-1230 (extn. 3190) > Fax: 91-33-2334-6871 > INDIA > /_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/ > > > >
