B   LATTICE,NONEQUIV.ATOMS   3   88 I41/a                                      
MODE OF CALC=RELA unit=bohr                                                    
 12.150372 12.150372 19.371583 90.000000 90.000000 90.000000                   
ATOM  -1: X=0.00000000 Y=0.25000000 Z=0.62500000
          MULT= 2          ISPLIT=-2
      -1: X=0.00000000 Y=0.75000000 Z=0.37500000
Ba         NPT=  781  R0=.000010000 RMT= 2.50000     Z:  56.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -2: X=0.00000000 Y=0.00000000 Z=0.00000000
          MULT= 4          ISPLIT= 8
      -2: X=0.25000000 Y=0.75000000 Z=0.75000000
      -2: X=0.00000000 Y=0.50000000 Z=0.00000000
      -2: X=0.25000000 Y=0.25000000 Z=0.25000000
Au         NPT=  781  R0=.000005000 RMT= 2.07        Z:  79.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -3: X=0.26650000 Y=0.10240000 Z=0.07820000
          MULT= 8          ISPLIT= 8
      -3: X=0.73350000 Y=0.89760000 Z=0.92180000
      -3: X=0.14760000 Y=0.01650000 Z=0.82820000
      -3: X=0.35240000 Y=0.48350000 Z=0.67180000
      -3: X=0.73350000 Y=0.39760000 Z=0.07820000
      -3: X=0.26650000 Y=0.60240000 Z=0.92180000
      -3: X=0.35240000 Y=0.98350000 Z=0.32820000
      -3: X=0.14760000 Y=0.51650000 Z=0.17180000
O          NPT=  781  R0=.000100000 RMT= 1.69        Z:   8.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000