 S Cu Ba
   1.0
     9.0904423399999992    0.0000000000000000    0.0000000000000000
     0.0000000000000000    3.9811240200000002    0.0000000000000000
     0.0000000000000000    0.0000000000000000   10.2297718500000006
 S Cu Ba
   8   8   4
Direct
   0.1547788000000000  0.7500000000000000  0.5418099400000000
   0.8452212000000000  0.2500000000000000  0.4581900600000000
   0.6547788000000000  0.7500000000000000  0.9581900600000000
   0.3452212000000000  0.2500000000000000  0.0418099400000000
   0.9779638600000000  0.2500000000000000  0.8341895300000000
   0.0220361400000000  0.7500000000000000  0.1658104700000000
   0.4779638600000000  0.2500000000000000  0.6658104700000000
   0.5220361400000000  0.7500000000000000  0.3341895300000000
   0.0840086800000000  0.2500000000000000  0.0443919700000000
   0.9159913200000001  0.7500000000000000  0.9556080300000001
   0.5840086799999999  0.2500000000000000  0.4556080300000000
   0.4159913200000000  0.7500000000000000  0.5443919699999999
   0.5537837500000000  0.2500000000000000  0.8846382300000000
   0.4462162500000000  0.7500000000000000  0.1153617700000000
   0.0537837500000000  0.2500000000000000  0.6153617700000000
   0.9462162500000000  0.7500000000000000  0.3846382300000000
   0.2588157100000000  0.7500000000000000  0.8251959200000000
   0.7411842900000001  0.2500000000000000  0.1748040800000000
   0.7588157100000000  0.7500000000000000  0.6748040799999999
   0.2411842900000000  0.2500000000000000  0.3251959200000000