B   LATTICE,NONEQUIV.ATOMS   3  140 I4/mcm                                     
MODE OF CALC=RELA unit=bohr                                                    
 11.659610 11.659610 20.975960 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
K          NPT=  781  R0=.000050000 RMT= 2.50000     Z:  19.00000              
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=0.00000000
          MULT= 2          ISPLIT= 8
      -2: X=0.50000000 Y=0.00000000 Z=0.00000000
Br         NPT=  781  R0=.000050000 RMT= 1.82        Z:  35.00000              
LOCAL ROT MATRIX:    0.7071068 0.7071068 0.0000000
                    -0.7071068 0.7071068 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -3: X=0.15200000 Y=0.65200000 Z=0.12100000
          MULT= 8          ISPLIT= 8
      -3: X=0.84800000 Y=0.34800000 Z=0.87900000
      -3: X=0.34800000 Y=0.15200000 Z=0.12100000
      -3: X=0.65200000 Y=0.84800000 Z=0.87900000
      -3: X=0.84800000 Y=0.34800000 Z=0.12100000
      -3: X=0.15200000 Y=0.65200000 Z=0.87900000
      -3: X=0.65200000 Y=0.84800000 Z=0.12100000
      -3: X=0.34800000 Y=0.15200000 Z=0.87900000
F          NPT=  781  R0=.000100000 RMT= 1.73        Z:   9.00000              
LOCAL ROT MATRIX:    0.0000000-0.7071068-0.7071068
                     0.0000000-0.7071068 0.7071068
                    -1.0000000 0.0000000 0.0000000