 O Ti Ba
   1.0
     3.9696577199999998    0.0000000000000000    0.0000000000000000
     0.0000000000000000    3.9696577199999998    0.0000000000000000
     0.0000000000000000    0.0000000000000000    4.0707696499999999
 O Ti Ba
   3   1   1
Direct
   0.0000000000000000  0.5000000000000000  0.0635795900000000
   0.5000000000000000  0.0000000000000000  0.0635795900000000
   0.0000000000000000  0.0000000000000000  0.5515312999999999
   0.0000000000000000  0.0000000000000000  0.0988792700000000
   0.5000000000000000  0.5000000000000000  0.5824302500000000