Diamond                                 
           1
     0.000000    1.781062    1.781062
     1.781062    0.000000    1.781062
     1.781062    1.781062    0.000000
   C 
   2
Direct configuration=     1
   0.00000000  0.00000000  0.00000000
   0.25000000  0.25000000  0.25000000
