[Wien] to change an atom in the unit cell

[AJAY SINGH VERMA]

respected users ,
i want to create vacancies and the replace an atom with the some other atom in the unit cell in chalcopyrite unit cell..although i had created the vacancies, but i am not able to  replace an atom with the some other atom, (below is the .struct file), for creating the 2 vacancies i replaced MULT= 2   by MULT= 1 and removed the 7th line (ATOM  -1:X= 0.00000000 Y=0.50000000 Z=0.25000000) used the xcrysden for visualization. Plz help
I want to reproduce the calculation in paper
First-principles studies on the electronic and optical properties of CuAlSe2 and CuAl5Se8, Journal of Physics and Chemistry of Solids 73 (2012) 617–621.




cugas2                                                      
B   LATTICE,NONEQUIV.ATOMS:  3122_I-42d                     
MODE OF CALC=RELA unit=ang 
 10.027836 10.027836 19.840242 90.000000 90.000000 90.000000
ATOM  -1: X=0.00000000 Y=0.00000000 Z=0.00000000
          MULT= 2          ISPLIT= 8
ATOM  -1:X= 0.00000000 Y=0.50000000 Z=0.25000000
Cu         NPT=  781  R0=0.00005000 RMT=    2.2000   Z: 29.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM   2: X=0.00000000 Y=0.00000000 Z=0.50000000
          MULT= 2          ISPLIT= 8
ATOM   2:X= 0.00000000 Y=0.50000000 Z=0.75000000
Ga         NPT=  781  R0=0.00005000 RMT=    2.0000   Z: 31.0
LOCAL ROT MATRIX:    0.0000000 0.0000000 0.0000000
                     0.0000000 0.0000000 0.0000000
                     0.0000000 0.0000000 0.0000000
ATOM   3: X=0.25540025 Y=0.25000000 Z=0.12500000
          MULT= 4          ISPLIT= 8
ATOM   3:X= 0.25000000 Y=0.74459975 Z=0.87500000
ATOM   3:X= 0.74459975 Y=0.75000000 Z=0.12500000
ATOM   3:X= 0.75000000 Y=0.25540025 Z=0.87500000
S          NPT=  781  R0=0.00010000 RMT=    1.8000   Z: 16.0
LOCAL ROT MATRIX:    0.0000000 0.0000000 0.0000000
                     0.0000000 0.0000000 0.0000000
                     0.0000000 0.0000000 0.0000000
   0      NUMBER OF SYMMETRY OPERATIONS

Thanks 
 		 	   		  
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