B   LATTICE,NONEQUIV.ATOMS   3   88 I41/a                                      
MODE OF CALC=RELA unit=bohr                                                    
 10.553743 10.553743 24.243675 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=0.25000000 Z=0.12500000
          MULT= 2          ISPLIT=-2
      -2: X=0.00000000 Y=0.75000000 Z=0.87500000
Mo         NPT=  781  R0=.000010000 RMT= 1.70        Z:  42.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -3: X=0.11464000 Y=0.02169000 Z=0.20004000
          MULT= 8          ISPLIT= 8
      -3: X=0.88536000 Y=0.97831000 Z=0.79996000
      -3: X=0.22831000 Y=0.86464000 Z=0.95004000
      -3: X=0.27169000 Y=0.63536000 Z=0.54996000
      -3: X=0.88536000 Y=0.47831000 Z=0.20004000
      -3: X=0.11464000 Y=0.52169000 Z=0.79996000
      -3: X=0.27169000 Y=0.13536000 Z=0.45004000
      -3: X=0.22831000 Y=0.36464000 Z=0.04996000
O          NPT=  781  R0=.000100000 RMT= 1.54        Z:   8.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000