[Wien] Structure Factors and unit cell content

[Georg Eickerling]

Dear WIEN users,

I am trying to calculate structure factors for a carbide contaning Sc and Fe. 
The spacegroup of the compound is Immm (No. 71), i.e. I have a orthorhomic, 
b-centered cell. There are 1 Fe, 2 Sc and 4 C Atoms in the asymmetric unit, 
the atoms are located at the special positions 2b(Fe), 2d(Sc1), 4i(sc2) and 
8l(C). The complete cell-content is 2Fe, 6Sc and 8C. 

The calculations converged without problems and the structure looks fine when 
I plot it using xcrysden. 

Then I tried to calculate a HKL File using lapw3. In the output I obtain an 
F000 value of 113 which is the sum of 3xSc, 1xFe and 4xC. This is the content 
of the reduced primitive, not body-centered cell. 

Is there a way to make lapw3 use the complete b-centered cell for the 
calculation of the Intensities so they are directly comparable with 
experimental data ?

Thank you for any help !

Georg