No title                                
           1
     6.720000    0.000000    0.000000
     0.000000    5.932040    0.000000
     0.000000    0.000000    4.239310
   B    H 
     1     4
Direct configuration=     1
   0.59893258  0.46050513  0.42931213
   0.49732310  0.30298965  0.43914091
   0.75172635  0.47115475  0.57915916
   0.40711997  0.71071882  0.42212704
   0.74304004  0.47044280  0.25894976