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
   0.64052919  0.43595633  0.42941492
   0.51723162  0.30034057  0.44016987
   0.76356154  0.46492771  0.61733031
   0.32446770  0.75055598  0.41701271
   0.75235198  0.46403055  0.22476118