 H O Ba
   1.0
     3.9076162100000000    0.0000000000000000    0.0000000000000000
     0.0000000000000000    6.2201753399999999    0.0000000000000000
     0.0000000000000000    0.0000000000000000    6.8267485499999996
 H O Ba
   8   6   2
Direct
   0.5000000000000000  0.2996661300000000  0.6127408800000000
   0.5000000000000000  0.7003338700000000  0.1127408800000000
   0.5000000000000000  0.9855886500000000  0.5820202900000000
   0.5000000000000000  0.0144113500000000  0.0820202900000000
   0.2054435000000000  0.1228479700000000  0.8084491000000000
   0.7945565000000000  0.8771520300000000  0.3084491000000000
   0.2054435000000000  0.8771520300000000  0.3084491000000000
   0.7945565000000000  0.1228479700000000  0.8084491000000000
   0.0000000000000000  0.2046176600000000  0.8658874599999999
   0.5000000000000000  0.5661379500000000  0.0366500100000000
   0.5000000000000000  0.9767127900000000  0.7253137500000000
   0.5000000000000000  0.0232872100000000  0.2253137500000000
   0.0000000000000000  0.7953823400000000  0.3658874600000000
   0.5000000000000000  0.4338620500000000  0.5366500100000000
   0.0000000000000000  0.6447961600000001  0.7523894400000000
   0.0000000000000000  0.3552038400000000  0.2523894400000000