B   LATTICE,NONEQUIV.ATOMS   3   88 I41/a                                      
MODE OF CALC=RELA unit=bohr                                                    
 10.778998 10.778998 23.580003 90.000000 90.000000 90.000000                   
ATOM  -1: X=0.00000000 Y=0.25000000 Z=0.12500000
          MULT= 2          ISPLIT=-2
      -1: X=0.00000000 Y=0.75000000 Z=0.87500000
I          NPT=  781  R0=.000010000 RMT= 1.78        Z:  53.00000              
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
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  -3: X=0.13050000 Y=0.02950000 Z=0.20380000
          MULT= 8          ISPLIT= 8
      -3: X=0.86950000 Y=0.97050000 Z=0.79620000
      -3: X=0.22050000 Y=0.88050000 Z=0.95380000
      -3: X=0.27950000 Y=0.61950000 Z=0.54620000
      -3: X=0.86950000 Y=0.47050000 Z=0.20380000
      -3: X=0.13050000 Y=0.52950000 Z=0.79620000
      -3: X=0.27950000 Y=0.11950000 Z=0.45380000
      -3: X=0.22050000 Y=0.38050000 Z=0.04620000
O          NPT=  781  R0=.000100000 RMT= 1.53        Z:   8.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000