 Li As Ba
   1.0
     4.4886082600000003    0.0000000000000000    0.0000000000000000
    -2.2443041300000002    3.8872487800000002    0.0000000000000000
     0.0000000000000000    0.0000000000000000    4.5391868400000002
 Li As Ba
   1   1   1
Direct
   0.0000000000000000  0.0000000000000000  0.5000000000000000
   0.3333333300000000  0.6666666700000000  0.5000000000000000
   0.6666666700000000  0.3333333300000000  0.0000000000000000