 Ba H Br O
   1.0
     7.4933994300000002    0.0000000000000000    0.0000000000000000
     0.0000000000000000    4.3432390900000000    0.0000000000000000
     0.0000000000000000    0.0000000000000000   10.4579772900000005
 Ba H Br O
   4   4   4   4
Direct
   0.3033767200000000  0.2500000000000000  0.4053893600000000
   0.8033767199999999  0.2500000000000000  0.0946106400000000
   0.6966232800000001  0.7500000000000000  0.5946106400000000
   0.1966232800000000  0.7500000000000000  0.9053893600000000
   0.2455755300000000  0.2500000000000000  0.0960223900000000
   0.7455755300000000  0.2500000000000000  0.4039776100000000
   0.7544244700000000  0.7500000000000000  0.9039776100000000
   0.2544244700000000  0.7500000000000000  0.5960223900000000
   0.4630123200000000  0.7500000000000000  0.1749408400000000
   0.9630123200000000  0.7500000000000000  0.3250591600000000
   0.5369876800000000  0.2500000000000000  0.8250591600000000
   0.0369876800000000  0.2500000000000000  0.6749408400000000
   0.1417637500000000  0.2500000000000000  0.0392364600000000
   0.6417637500000000  0.2500000000000000  0.4607635400000000
   0.8582362500000000  0.7500000000000000  0.9607635400000000
   0.3582362500000000  0.7500000000000000  0.5392364599999999