opt                                     
           1
     3.556478    0.000000    0.000000
     0.000000    3.556478    0.000000
     0.000000    0.000000    3.556478
   C 
     8
Direct configuration=     1
   0.00000000  0.00000000  0.00000000
   0.75000000  0.25000000  0.75000000
   0.00000000  0.50000000  0.50000000
   0.75000000  0.75000000  0.25000000
   0.50000000  0.00000000  0.50000000
   0.25000000  0.25000000  0.25000000
   0.50000000  0.50000000  0.00000000
   0.25000000  0.75000000  0.75000000
