 Li Br
   1.0
     4.1344874899999997    0.0000000000000000    0.0000000000000000
    -2.0672437399999999    3.5805711900000001    0.0000000000000000
     0.0000000000000000    0.0000000000000000    6.6090827000000001
 Li Br
   2   2
Direct
   0.3333333300000000  0.6666666700000000  0.3780736000000000
   0.6666666700000000  0.3333333300000000  0.8780736000000000
   0.3333333300000000  0.6666666700000000  0.9969244000000000
   0.6666666700000000  0.3333333300000000  0.4969244000000000