[Wien] Question About Symmetry

[krutibas panda]

Dear Wien2k Users,

I have a question about symmetry. If i am deforming my crystal and the structure changes,how does
wien2k go about finding the spacegroup/pointgroup for the deformed crystal.

For example, My compound is primitive orthorhombic(a=b=g=90 Degrees). It has 8 atoms per unit cell and 
2 non-equivalent atoms. I know the space group and the fractional coordinates of the non-equivalent
atoms. in the undeformed state SGROUP finds out the exact space group and produces the rest of the 
atomic positionsperfectly fine

But One of my deformations changes one of the angles and that makes my crystal triclinic.
How do i know which triclinic structure does it correspond to ? I can figure out the new atomic 
positions for the deformed crystal by myself. But i dont know the proper way to put these new calculated
positions in STRUCTGEN. The question is in my deformed crystal should i put the new atomic positions and 
ignore the SGROUP operation?.

I would really appreciate if anyone could tell me how to proceed, I am kinda stuck in here.

thanks in advance
krutibas
Graduate Student 
University of Utah