 Li P Ba
   1.0
     4.4861729500000003    0.0000000000000000    0.0000000000000000
    -2.2430864700000002    3.8851397400000001    0.0000000000000000
     0.0000000000000000    0.0000000000000000    8.5881398200000003
 Li P Ba
   2   2   2
Direct
   0.3333333300000000  0.6666666700000000  0.7500000000000000
   0.6666666700000000  0.3333333300000000  0.2500000000000000
   0.3333333300000000  0.6666666700000000  0.2500000000000000
   0.6666666700000000  0.3333333300000000  0.7500000000000000
   0.0000000000000000  0.0000000000000000  0.0000000000000000
   0.0000000000000000  0.0000000000000000  0.5000000000000000