 S Cu Ba
   1.0
     3.8489883499999999    0.0000000000000000    0.0000000000000000
     0.0000000000000000    3.8489883499999999    0.0000000000000000
     0.0000000000000000    0.0000000000000000   12.4055906500000006
 S Cu Ba
   4   4   2
Direct
   0.5000000000000000  0.5000000000000000  0.1395014800000000
   0.0000000000000000  0.0000000000000000  0.3604985200000000
   0.0000000000000000  0.0000000000000000  0.6395014800000001
   0.5000000000000000  0.5000000000000000  0.8604985199999999
   0.0000000000000000  0.5000000000000000  0.2500000000000000
   0.5000000000000000  0.0000000000000000  0.2500000000000000
   0.5000000000000000  0.0000000000000000  0.7500000000000000
   0.0000000000000000  0.5000000000000000  0.7500000000000000
   0.0000000000000000  0.0000000000000000  0.0000000000000000
   0.5000000000000000  0.5000000000000000  0.5000000000000000