 Li P Ba
   1.0
     4.3779309900000003    0.0000000000000000    0.0000000000000000
    -2.1889655000000001    3.7913994500000001    0.0000000000000000
     0.0000000000000000    0.0000000000000000    4.4562088900000001
 Li P Ba
   1   1   1
Direct
   0.0000000000000000  0.0000000000000000  0.5000000000000000
   0.3333333300000000  0.6666666700000000  0.5000000000000000
   0.6666666700000000  0.3333333300000000  0.0000000000000000