New structure                           
    1.000000000000000     
     5.0276325135020112    0.0000000000000000    0.0000000000000000
    -0.0000000000000000    5.0276325135020112    0.0000000000000000
    -0.0000000000000000   -0.0000000000000000    5.0276325135020112
   La   H 
     4    36
Direct
  0.0000000000000000 -0.0000000000000000 -0.0000000000000000
  0.0000000000000000  0.5000000000000000  0.5000000000000000
  0.5000000000000000 -0.0000000000000000  0.5000000000000000
  0.5000000000000000  0.5000000000000000 -0.0000000000000000
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