[Wien] wien2k

[haoxianfeng]

WienDear all:
     I want build the crystal structure of Ba2BiTaO6 with spacegroup I2/m (the reference is journal of the solid state chemistry 178 (2005) 207-211). But this spacegroup does't exist in wien2k program. I wander what I can do to build this structure. 
  Lattice parameters and atomic positions are:
     a=6.0803(3)Å      β=90.286
     b=6.0280(3)Å
     c=8.5563(4)Å
     Atom    site            x                    y                  z
     Ba       4i             0.5036               0                  0.2493
	 Bi       2a             0                    0                  0
     Ta       2d             0                    0                  0.5
　　 O1       4i             0.0590               0                  0.2685
     O2       8j             0.2719              0.2665              -0.0329
     


           Thanks!



 				

　　　　　　　　haoxianfeng
　　　　　　　　xfhao at ciac.jl.cn
　　　　　　　　　　2005-09-13