B   LATTICE,NONEQUIV.ATOMS   5  121 I-42m                                      
MODE OF CALC=RELA unit=bohr                                                    
 13.343356 13.343356 15.236862 90.000000 90.000000 90.000000                   
ATOM  -1: X=0.00000000 Y=0.00000000 Z=0.50000000
          MULT= 1          ISPLIT=-2
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=0.50000000 Z=0.25000000
          MULT= 2          ISPLIT=-2
      -2: X=0.00000000 Y=0.50000000 Z=0.75000000
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  -3: X=0.00000000 Y=0.00000000 Z=0.00000000
          MULT= 1          ISPLIT=-2
Nb         NPT=  781  R0=.000010000 RMT= 1.96        Z:  41.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -4: X=0.20540000 Y=0.20540000 Z=0.01820000
          MULT= 4          ISPLIT= 8
      -4: X=0.20540000 Y=0.79460000 Z=0.98180000
      -4: X=0.79460000 Y=0.79460000 Z=0.01820000
      -4: X=0.79460000 Y=0.20540000 Z=0.98180000
O          NPT=  781  R0=.000100000 RMT= 1.41        Z:   8.00000              
LOCAL ROT MATRIX:    0.0000000-0.7071068-0.7071068
                     0.0000000-0.7071068 0.7071068
                    -1.0000000 0.0000000 0.0000000
ATOM  -5: X=0.13420000 Y=0.13420000 Z=0.18270000
          MULT= 4          ISPLIT= 8
      -5: X=0.13420000 Y=0.86580000 Z=0.81730000
      -5: X=0.86580000 Y=0.86580000 Z=0.18270000
      -5: X=0.86580000 Y=0.13420000 Z=0.81730000
O          NPT=  781  R0=.000100000 RMT= 1.41        Z:   8.00000              
LOCAL ROT MATRIX:    0.0000000-0.7071068-0.7071068
                     0.0000000-0.7071068 0.7071068
                    -1.0000000 0.0000000 0.0000000