BR1
   0.64424   0.00000   0.00000
   0.00000   0.64424   0.00000
   0.00000   0.00000   0.64424
 BR2
  -0.64424   0.64424   0.64424
   0.64424  -0.64424   0.64424
   0.64424   0.64424  -0.64424
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