B   LATTICE,NONEQUIV.ATOMS   4  140 I4/mcm                                     
MODE OF CALC=RELA unit=bohr                                                    
 19.775984 19.775984  9.947329 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
Ti         NPT=  781  R0=.000050000 RMT= 2.47        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  -2: X=0.00000000 Y=0.50000000 Z=0.25000000
          MULT= 2          ISPLIT=-2
      -2: X=0.00000000 Y=0.50000000 Z=0.75000000
Ti         NPT=  781  R0=.000050000 RMT= 2.47        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  -3: X=0.07660000 Y=0.22280000 Z=0.00000000
          MULT= 8          ISPLIT= 8
      -3: X=0.92340000 Y=0.77720000 Z=0.00000000
      -3: X=0.77720000 Y=0.07660000 Z=0.00000000
      -3: X=0.22280000 Y=0.92340000 Z=0.00000000
      -3: X=0.92340000 Y=0.22280000 Z=0.50000000
      -3: X=0.07660000 Y=0.77720000 Z=0.50000000
      -3: X=0.77720000 Y=0.92340000 Z=0.50000000
      -3: X=0.22280000 Y=0.07660000 Z=0.50000000
Ti         NPT=  781  R0=.000050000 RMT= 2.47        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=0.16350000 Y=0.66350000 Z=0.00000000
          MULT= 4          ISPLIT= 8
      -4: X=0.83650000 Y=0.33650000 Z=0.00000000
      -4: X=0.33650000 Y=0.16350000 Z=0.00000000
      -4: X=0.66350000 Y=0.83650000 Z=0.00000000
Sb         NPT=  781  R0=.000010000 RMT= 2.50000     Z:  51.00000              
LOCAL ROT MATRIX:    0.0000000-0.7071068 0.7071068
                     0.0000000 0.7071068 0.7071068
                    -1.0000000 0.0000000 0.0000000