B   LATTICE,NONEQUIV.ATOMS   4  122 I-42d                                      
MODE OF CALC=RELA unit=bohr                                                    
 18.134757 18.134757 22.277037 90.000000 90.000000 90.000000                   
ATOM  -1: X=0.00000000 Y=0.00000000 Z=0.16953000
          MULT= 4          ISPLIT= 8
      -1: X=0.00000000 Y=0.00000000 Z=0.83047000
      -1: X=0.00000000 Y=0.50000000 Z=0.08047000
      -1: X=0.00000000 Y=0.50000000 Z=0.41953000
Na         NPT=  781  R0=.000100000 RMT= 2.50000     Z:  11.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -2: X=0.27647000 Y=0.25000000 Z=0.12500000
          MULT= 4          ISPLIT= 8
      -2: X=0.25000000 Y=0.72353000 Z=0.87500000
      -2: X=0.72353000 Y=0.75000000 Z=0.12500000
      -2: X=0.75000000 Y=0.27647000 Z=0.87500000
Na         NPT=  781  R0=.000100000 RMT= 2.50000     Z:  11.00000              
LOCAL ROT MATRIX:    0.0000000 0.0000000 1.0000000
                     1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
ATOM  -3: X=0.03373000 Y=0.24952000 Z=0.29644000
          MULT= 8          ISPLIT= 8
      -3: X=0.24952000 Y=0.96627000 Z=0.70356000
      -3: X=0.03373000 Y=0.25048000 Z=0.95356000
      -3: X=0.96627000 Y=0.75048000 Z=0.29644000
      -3: X=0.75048000 Y=0.46627000 Z=0.54644000
      -3: X=0.75048000 Y=0.03373000 Z=0.70356000
      -3: X=0.96627000 Y=0.74952000 Z=0.95356000
      -3: X=0.24952000 Y=0.53373000 Z=0.54644000
S          NPT=  781  R0=.000100000 RMT= 1.94        Z:  16.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -4: X=0.14693000 Y=0.11600000 Z=0.39956000
          MULT= 8          ISPLIT= 8
      -4: X=0.11600000 Y=0.85307000 Z=0.60044000
      -4: X=0.14693000 Y=0.38400000 Z=0.85044000
      -4: X=0.85307000 Y=0.88400000 Z=0.39956000
      -4: X=0.88400000 Y=0.35307000 Z=0.64956000
      -4: X=0.88400000 Y=0.14693000 Z=0.60044000
      -4: X=0.85307000 Y=0.61600000 Z=0.85044000
      -4: X=0.11600000 Y=0.64693000 Z=0.64956000
S          NPT=  781  R0=.000100000 RMT= 1.94        Z:  16.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000