B   LATTICE,NONEQUIV.ATOMS   7   88 I41/a                                      
MODE OF CALC=RELA unit=bohr                                                    
 19.934154 19.934154 40.739850 90.000000 90.000000 90.000000                   
ATOM  -1: X=0.22480000 Y=0.00170000 Z=0.50320000
          MULT= 8          ISPLIT= 8
      -1: X=0.77520000 Y=0.99830000 Z=0.49680000
      -1: X=0.24830000 Y=0.97480000 Z=0.25320000
      -1: X=0.25170000 Y=0.52520000 Z=0.24680000
      -1: X=0.77520000 Y=0.49830000 Z=0.50320000
      -1: X=0.22480000 Y=0.50170000 Z=0.49680000
      -1: X=0.25170000 Y=0.02520000 Z=0.75320000
      -1: X=0.24830000 Y=0.47480000 Z=0.74680000
Rb         NPT=  781  R0=.000010000 RMT= 2.50000     Z:  37.00000              
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=0.62500000
          MULT= 2          ISPLIT=-2
      -2: X=0.00000000 Y=0.75000000 Z=0.37500000
Sb         NPT=  781  R0=.000010000 RMT= 2.45        Z:  51.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -3: X=0.02430000 Y=0.00950000 Z=0.12340000
          MULT= 8          ISPLIT= 8
      -3: X=0.97570000 Y=0.99050000 Z=0.87660000
      -3: X=0.24050000 Y=0.77430000 Z=0.87340000
      -3: X=0.25950000 Y=0.72570000 Z=0.62660000
      -3: X=0.97570000 Y=0.49050000 Z=0.12340000
      -3: X=0.02430000 Y=0.50950000 Z=0.87660000
      -3: X=0.25950000 Y=0.22570000 Z=0.37340000
      -3: X=0.24050000 Y=0.27430000 Z=0.12660000
Br         NPT=  781  R0=.000050000 RMT= 2.33        Z:  35.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -4: X=0.48690000 Y=0.01250000 Z=0.13080000
          MULT= 8          ISPLIT= 8
      -4: X=0.51310000 Y=0.98750000 Z=0.86920000
      -4: X=0.23750000 Y=0.23690000 Z=0.88080000
      -4: X=0.26250000 Y=0.26310000 Z=0.61920000
      -4: X=0.51310000 Y=0.48750000 Z=0.13080000
      -4: X=0.48690000 Y=0.51250000 Z=0.86920000
      -4: X=0.26250000 Y=0.76310000 Z=0.38080000
      -4: X=0.23750000 Y=0.73690000 Z=0.11920000
Br         NPT=  781  R0=.000050000 RMT= 2.33        Z:  35.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -5: X=0.00000000 Y=0.25000000 Z=0.00680000
          MULT= 4          ISPLIT= 8
      -5: X=0.00000000 Y=0.75000000 Z=0.99320000
      -5: X=0.00000000 Y=0.75000000 Z=0.75680000
      -5: X=0.50000000 Y=0.75000000 Z=0.74320000
Br         NPT=  781  R0=.000050000 RMT= 2.33        Z:  35.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -6: X=0.00000000 Y=0.25000000 Z=0.49510000
          MULT= 4          ISPLIT= 8
      -6: X=0.00000000 Y=0.75000000 Z=0.50490000
      -6: X=0.00000000 Y=0.75000000 Z=0.24510000
      -6: X=0.50000000 Y=0.75000000 Z=0.25490000
Br         NPT=  781  R0=.000050000 RMT= 2.33        Z:  35.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -7: X=0.00000000 Y=0.25000000 Z=0.12500000
          MULT= 2          ISPLIT=-2
      -7: X=0.00000000 Y=0.75000000 Z=0.87500000
Sb         NPT=  781  R0=.000010000 RMT= 2.45        Z:  51.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000