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
   0.68212580  0.41140753  0.42951770
   0.53714014  0.29769150  0.44119883
   0.77539674  0.45870067  0.65550147
   0.24181544  0.79039315  0.41189839
   0.76166392  0.45761831  0.19057260