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
   0.66826026  0.41959046  0.42948344
   0.53050397  0.29857452  0.44085585
   0.77145167  0.46077635  0.64277775
   0.26936619  0.77711409  0.41360316
   0.75855994  0.45975572  0.20196879