qvasp                                   
           1
     4.206500    0.000000    0.000000
    -2.103250    3.642936    0.000000
     0.000000    0.000000    6.842900
   Cd   S 
     2     2
Direct configuration=     1
   0.33333001  0.66667002  0.49983999
   0.66667002  0.33333001  0.99984002
   0.33333001  0.66667002  0.12316000
   0.66667002  0.33333001  0.62316001
