 Ca Br
   1.0
     6.5036290599999997    0.0000000000000000    0.0000000000000000
     0.0000000000000000    6.8467443799999996    0.0000000000000000
     0.0000000000000000    0.0000000000000000    4.2961839299999998
 Ca Br
   2   4
Direct
   0.0000000000000000  0.0000000000000000  0.0000000000000000
   0.5000000000000000  0.5000000000000000  0.5000000000000000
   0.2601950100000000  0.3416546300000000  0.0000000000000000
   0.7398049900000000  0.6583453699999999  0.0000000000000000
   0.7601950100000000  0.1583453700000000  0.5000000000000000
   0.2398049900000000  0.8416546300000000  0.5000000000000000