case3                                   
   1.00000000000000     
     5.5210900000000001    0.0000000000000000    0.0000000000000000
     0.0000000000000000    5.5210900000000001    0.0000000000000000
     0.0000000000000000    0.0000000000000000  100.0000000000000000
   Sr   Ti   La   Al   O    Mn
    10    12    28    24   118     4
Selective dynamics
Direct
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