BR1
   0.77142   0.00000   0.00000
   0.00000   0.77142   0.00000
   0.00000   0.00000   0.77142
 BR2
  -0.77142   0.77142   0.77142
   0.77142  -0.77142   0.77142
   0.77142   0.77142  -0.77142
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