B   LATTICE,NONEQUIV.ATOMS   5  140 I4/mcm                                     
MODE OF CALC=RELA unit=bohr                                                    
 15.995776 15.995776 26.015482 90.000000 90.000000 90.000000                   
ATOM  -1: X=0.00000000 Y=0.00000000 Z=0.25000000
          MULT= 2          ISPLIT=-2
      -1: X=0.00000000 Y=0.00000000 Z=0.75000000
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=0.66290000 Y=0.16290000 Z=0.00000000
          MULT= 4          ISPLIT= 8
      -2: X=0.33710000 Y=0.83710000 Z=0.00000000
      -2: X=0.83710000 Y=0.66290000 Z=0.00000000
      -2: X=0.16290000 Y=0.33710000 Z=0.00000000
Ba         NPT=  781  R0=.000010000 RMT= 2.50000     Z:  56.00000              
LOCAL ROT MATRIX:    0.0000000-0.7071068 0.7071068
                     0.0000000 0.7071068 0.7071068
                    -1.0000000 0.0000000 0.0000000
ATOM  -3: X=0.00000000 Y=0.50000000 Z=0.25000000
          MULT= 2          ISPLIT=-2
      -3: X=0.00000000 Y=0.50000000 Z=0.75000000
Ti         NPT=  781  R0=.000050000 RMT= 2.26        Z:  22.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -4: X=0.00000000 Y=0.00000000 Z=0.00000000
          MULT= 2          ISPLIT=-2
      -4: X=0.00000000 Y=0.00000000 Z=0.50000000
S          NPT=  781  R0=.000100000 RMT= 1.94        Z:  16.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -5: X=0.14870000 Y=0.64870000 Z=0.15180000
          MULT= 8          ISPLIT= 8
      -5: X=0.85130000 Y=0.35130000 Z=0.84820000
      -5: X=0.35130000 Y=0.14870000 Z=0.15180000
      -5: X=0.64870000 Y=0.85130000 Z=0.84820000
      -5: X=0.85130000 Y=0.35130000 Z=0.15180000
      -5: X=0.14870000 Y=0.64870000 Z=0.84820000
      -5: X=0.64870000 Y=0.85130000 Z=0.15180000
      -5: X=0.35130000 Y=0.14870000 Z=0.84820000
S          NPT=  781  R0=.000100000 RMT= 1.94        Z:  16.00000              
LOCAL ROT MATRIX:    0.0000000-0.7071068-0.7071068
                     0.0000000-0.7071068 0.7071068
                    -1.0000000 0.0000000 0.0000000