New structure                           
  0.970000000000000     
     5.4366274495195812   -0.0000000000000000   -0.0000000000000000
    -0.0000000000000000    5.4366274495195812   -0.0000000000000000
     0.0000000000000000    0.0000000000000000    5.4366274495195812
   U    H 
     4    32
Direct
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  0.0000000000000000  0.5000000000000000  0.5000000000000000
  0.5000000000000000 -0.0000000000000000  0.5000000000000000
  0.5000000000000000  0.5000000000000000  0.0000000000000000
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  0.6341972512904659  0.3658027487095339  0.6341972512904659
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