B   LATTICE,NONEQUIV.ATOMS   7  141 I41/amd                                    
MODE OF CALC=RELA unit=bohr                                                    
 20.231408 20.231408 40.997608 90.000000 90.000000 90.000000                   
ATOM  -1: X=0.00000000 Y=0.25000000 Z=0.37500000
          MULT= 2          ISPLIT=-2
      -1: X=0.00000000 Y=0.75000000 Z=0.62500000
Sb         NPT=  781  R0=.000010000 RMT= 2.42        Z:  51.00000              
LOCAL ROT MATRIX:    0.7071068-0.7071068 0.0000000
                     0.7071068 0.7071068 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -2: X=0.00000000 Y=0.75000000 Z=0.12500000
          MULT= 2          ISPLIT=-2
      -2: X=0.00000000 Y=0.25000000 Z=0.87500000
Sb         NPT=  781  R0=.000010000 RMT= 2.42        Z:  51.00000              
LOCAL ROT MATRIX:    0.7071068-0.7071068 0.0000000
                     0.7071068 0.7071068 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -3: X=0.00000000 Y=0.01477000 Z=0.37240000
          MULT= 8          ISPLIT= 8
      -3: X=0.00000000 Y=0.98523000 Z=0.62760000
      -3: X=0.23523000 Y=0.75000000 Z=0.62240000
      -3: X=0.26477000 Y=0.75000000 Z=0.87760000
      -3: X=0.00000000 Y=0.48523000 Z=0.37240000
      -3: X=0.00000000 Y=0.51477000 Z=0.62760000
      -3: X=0.26477000 Y=0.25000000 Z=0.12240000
      -3: X=0.23523000 Y=0.25000000 Z=0.37760000
Br         NPT=  781  R0=.000050000 RMT= 2.31        Z:  35.00000              
LOCAL ROT MATRIX:    0.0000000 0.0000000 1.0000000
                     1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
ATOM  -4: X=0.00000000 Y=0.00970000 Z=0.12769000
          MULT= 8          ISPLIT= 8
      -4: X=0.00000000 Y=0.99030000 Z=0.87231000
      -4: X=0.24030000 Y=0.75000000 Z=0.37769000
      -4: X=0.25970000 Y=0.75000000 Z=0.12231000
      -4: X=0.00000000 Y=0.49030000 Z=0.12769000
      -4: X=0.00000000 Y=0.50970000 Z=0.87231000
      -4: X=0.25970000 Y=0.25000000 Z=0.87769000
      -4: X=0.24030000 Y=0.25000000 Z=0.62231000
Br         NPT=  781  R0=.000050000 RMT= 2.31        Z:  35.00000              
LOCAL ROT MATRIX:    0.0000000 0.0000000 1.0000000
                     1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
ATOM  -5: X=0.00000000 Y=0.25000000 Z=0.25487000
          MULT= 4          ISPLIT= 8
      -5: X=0.00000000 Y=0.75000000 Z=0.74513000
      -5: X=0.00000000 Y=0.75000000 Z=0.50487000
      -5: X=0.50000000 Y=0.75000000 Z=0.99513000
Br         NPT=  781  R0=.000050000 RMT= 2.31        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=0.75002000
          MULT= 4          ISPLIT= 8
      -6: X=0.00000000 Y=0.75000000 Z=0.24998000
      -6: X=0.00000000 Y=0.75000000 Z=0.00002000
      -6: X=0.50000000 Y=0.75000000 Z=0.49998000
Br         NPT=  781  R0=.000050000 RMT= 2.31        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=0.22294000 Y=0.00000000 Z=0.00000000
          MULT= 8          ISPLIT= 8
      -7: X=0.77706000 Y=0.00000000 Z=0.00000000
      -7: X=0.25000000 Y=0.97294000 Z=0.25000000
      -7: X=0.25000000 Y=0.52706000 Z=0.25000000
      -7: X=0.77706000 Y=0.50000000 Z=0.00000000
      -7: X=0.22294000 Y=0.50000000 Z=0.00000000
      -7: X=0.25000000 Y=0.02706000 Z=0.75000000
      -7: X=0.25000000 Y=0.47294000 Z=0.75000000
Rb         NPT=  781  R0=.000010000 RMT= 2.50000     Z:  37.00000              
LOCAL ROT MATRIX:    0.0000000 0.0000000 1.0000000
                     1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000