[sdpd] refinement of the occupation in FULLPROF

["Zhen-Hua Liang" <zhliang...@mail.ustc.edu.cn>]

Dear all,
     I have a problem about refinement of the occupation in the Rietveld
Refinement by FULLPROF. For example, Nb1.72Ta3.28S2(ICSD #71171):
Atom  #   OX   SITE      x           y           z           SOF 
 Ta   1  +0    2 a   0           0           0              0.883
 Nb   1  +0    2 a   0           0           0              0.117
 Ta   2  +0    4 e   0           0           0.4248(1)      0.826
 Nb   2  +0    4 e   0           0           0.4248(1)      0.174
 Ta   3  +0    4 e   0           0           0.1560(1)      0.373
 Nb   3  +0    4 e   0           0           0.1560(1)      0.627
 S    1  +0    4 e   0           0           0.3024(4)      1.   
How to set the Codewords of the occupation of Ta and Nb atom in the Rietveld
Refinement by FULLPROF? For example, Ta1+Nb1=1.000 and Ta1+Ta2+Ta3=3.28.


Thanks

Zhen-Hua Liang 
University of Science and Technology of CHINA




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