 H O Ca Br
   1.0
     7.9993479599999997    0.0000000000000000    0.0000000000000000
    -3.9996739799999999    6.9276385400000002    0.0000000000000000
     0.0000000000000000    0.0000000000000000    3.9154577800000001
 H O Ca Br
  12   6   1   2
Direct
   0.6727807200000000  0.5737508700000000  0.8978468200000000
   0.9009701400000000  0.3272192800000000  0.8978468200000000
   0.4262491300000000  0.0990298600000000  0.8978468200000000
   0.0990298600000000  0.4262491300000000  0.1021531800000000
   0.5737508700000000  0.6727807200000000  0.1021531800000000
   0.3272192800000000  0.9009701400000000  0.1021531800000000
   0.3373914000000000  0.2248228200000000  0.4725919100000000
   0.8874314200000000  0.6626086000000000  0.4725919100000000
   0.7751771800000000  0.1125685800000000  0.4725919100000000
   0.6626086000000000  0.8874314200000000  0.5274080900000000
   0.2248228200000000  0.3373914000000000  0.5274080900000000
   0.1125685800000000  0.7751771800000000  0.5274080900000000
   0.0000000000000000  0.3025907700000000  0.0000000000000000
   0.6974092300000000  0.6974092300000000  0.0000000000000000
   0.3025907700000000  0.0000000000000000  0.0000000000000000
   0.0000000000000000  0.7942932100000000  0.5000000000000000
   0.2057067900000000  0.2057067900000000  0.5000000000000000
   0.7942932100000000  0.0000000000000000  0.5000000000000000
   0.0000000000000000  0.0000000000000000  0.0000000000000000
   0.6666666700000000  0.3333333300000000  0.5725093600000000
   0.3333333300000000  0.6666666700000000  0.4274906400000000