BR1
   0.67897   0.00000   0.00000
   0.00000   0.67897   0.00000
   0.00000   0.00000   0.67897
 BR2
  -0.67897   0.67897   0.67897
   0.67897  -0.67897   0.67897
   0.67897   0.67897  -0.67897
inequivalent atomnumber   1 number  1 total    1
   1.00000   0.00000   0.00000
   0.00000   1.00000   0.00000
   0.00000   0.00000   1.00000
inequivalent atomnumber   2 number  1 total    2
   1.00000   0.00000   0.00000
   0.00000   1.00000   0.00000
   0.00000   0.00000   1.00000