[Wien] Laves C15 symmetry reduction

[Guo-ping Zhang]

Dear Wien2k users and developers,

I encounter a problem with Wien symmetry operation that I could not find 
an answer from mailing list.

I have an intermetallic rare-earth compound, CeFe2, which has C15 cubic 
Laves phase of MgCu2, with group symmetry No. 227, and with Z=8 in the 
conventional cell. But I need to contruct a simple cubic cell (P) instead 
of fcc (F) one given by Wien2k. So I use x supercell to generate P 
structure and then rename one Ce by Ce1 and one Fe by Fe1 or any 
combination of them or increasing lattice constant along one direction. If 
I allow Wien to use its generated structure, I 
ended up with Rhombohedral structure, or even worse without symmetry. I 
have no trouble with simple fcc structure, but have no experience 
with Laves phase.

Here is my structure

F                            2 27_F
              RELA
  13.800670 13.800670 13.800670 90.000000 90.000000 90.000000
ATOM  -1: X=0.12500000 Y=0.12500000 Z=0.12500000
           MULT= 2          ISPLIT=-2
       -1: X=0.87500000 Y=0.87500000 Z=0.87500000
Ce         NPT=  781  R0=.000010000 RMT=   2.50000   Z:  58.00000
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                      0.0000000 1.0000000 0.0000000
                      0.0000000 0.0000000 1.0000000
ATOM  -2: X=0.50000000 Y=0.50000000 Z=0.50000000
           MULT= 4          ISPLIT= 8
       -2: X=0.50000000 Y=0.75000000 Z=0.75000000
       -2: X=0.75000000 Y=0.75000000 Z=0.50000000
       -2: X=0.75000000 Y=0.50000000 Z=0.75000000
Fe         NPT=  781  R0=.000050000 RMT=   2.42000   Z:  26.00000
LOCAL ROT MATRIX:    0.0000000-0.7071068-0.7071068
                      0.0000000-0.7071068 0.7071068
                     -1.0000000 0.0000000 0.0000000


I would appreciate it if anyone can give me some hints on this as what is 
the correct procedure to generate a correct structure.

Thank you very much!

Best regards,

Guoping