BR1
   0.61213   0.00000   0.00000
   0.00000   0.61213   0.00000
   0.00000   0.00000   0.61213
 BR2
  -0.61213   0.61213   0.61213
   0.61213  -0.61213   0.61213
   0.61213   0.61213  -0.61213
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
inequivalent atomnumber   2 number  2 total    3
  -1.00000   0.00000   0.00000
   0.00000  -1.00000   0.00000
   0.00000   0.00000  -1.00000