cu-pdos                                 
            1
     3.635022   -0.000000    0.000000
    -0.000000    3.635022   -0.000000
    -0.000000   -0.000000    3.635022
   Cu
     4
Direct configuration=           1
   0.00000000  0.00000000  0.00000000
   0.00000000  0.50000000  0.50000000
   0.50000000  0.00000000  0.50000000
   0.50000000  0.50000000  0.00000000
