BR1
   0.72221   0.00000   0.00000
   0.00000   0.72221   0.00000
   0.00000   0.00000   0.72221
 BR2
  -0.72221   0.72221   0.72221
   0.72221  -0.72221   0.72221
   0.72221   0.72221  -0.72221
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