BR1
   0.67994   0.00000   0.00000
   0.00000   0.67994   0.00000
   0.00000   0.00000   0.67994
 BR2
  -0.67994   0.67994   0.67994
   0.67994  -0.67994   0.67994
   0.67994   0.67994  -0.67994
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