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
   0.65439473  0.42777340  0.42944918
   0.52386780  0.29945755  0.44051286
   0.76750661  0.46285203  0.63005403
   0.29691695  0.76383504  0.41530794
   0.75545596  0.46189314  0.21336499