BR1
   0.68924   0.00000   0.00000
   0.00000   0.68924   0.00000
   0.00000   0.00000   0.68924
 BR2
  -0.68924   0.68924   0.68924
   0.68924  -0.68924   0.68924
   0.68924   0.68924  -0.68924
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