B   LATTICE,NONEQUIV.ATOMS   3  214 I4132                                      
MODE OF CALC=RELA unit=bohr                                                    
 23.271977 23.271977 23.271977 90.000000 90.000000 90.000000                   
ATOM  -1: X=0.12500000 Y=0.12500000 Z=0.12500000
          MULT= 4          ISPLIT= 4
      -1: X=0.12500000 Y=0.87500000 Z=0.37500000
      -1: X=0.87500000 Y=0.37500000 Z=0.12500000
      -1: X=0.37500000 Y=0.12500000 Z=0.87500000
P          NPT=  781  R0=.000100000 RMT= 2.50000     Z:  15.00000              
LOCAL ROT MATRIX:    0.4082483-0.7071068 0.5773503
                     0.4082483 0.7071068 0.5773503
                    -0.8164966 0.0000000 0.5773503
ATOM  -2: X=0.12500000 Y=0.61600000 Z=0.63400000
          MULT=12          ISPLIT= 8
      -2: X=0.63400000 Y=0.87500000 Z=0.88400000
      -2: X=0.12500000 Y=0.38400000 Z=0.86600000
      -2: X=0.63400000 Y=0.12500000 Z=0.61600000
      -2: X=0.87500000 Y=0.88400000 Z=0.63400000
      -2: X=0.86600000 Y=0.87500000 Z=0.11600000
      -2: X=0.86600000 Y=0.12500000 Z=0.38400000
      -2: X=0.87500000 Y=0.11600000 Z=0.86600000
      -2: X=0.88400000 Y=0.63400000 Z=0.87500000
      -2: X=0.61600000 Y=0.63400000 Z=0.12500000
      -2: X=0.61600000 Y=0.36600000 Z=0.37500000
      -2: X=0.38400000 Y=0.86600000 Z=0.12500000
I          NPT=  781  R0=.000010000 RMT= 2.50000     Z:  53.00000              
LOCAL ROT MATRIX:   -1.0000000 0.0000000 0.0000000
                     0.0000000-0.7071068-0.7071068
                     0.0000000-0.7071068 0.7071068
ATOM  -3: X=0.12500000 Y=0.10800000 Z=0.35800000
          MULT=12          ISPLIT= 8
      -3: X=0.14200000 Y=0.87500000 Z=0.60800000
      -3: X=0.12500000 Y=0.89200000 Z=0.14200000
      -3: X=0.35800000 Y=0.12500000 Z=0.10800000
      -3: X=0.87500000 Y=0.39200000 Z=0.35800000
      -3: X=0.35800000 Y=0.87500000 Z=0.39200000
      -3: X=0.87500000 Y=0.60800000 Z=0.14200000
      -3: X=0.14200000 Y=0.12500000 Z=0.89200000
      -3: X=0.60800000 Y=0.14200000 Z=0.87500000
      -3: X=0.10800000 Y=0.35800000 Z=0.12500000
      -3: X=0.89200000 Y=0.85800000 Z=0.37500000
      -3: X=0.89200000 Y=0.14200000 Z=0.12500000
Ca         NPT=  781  R0=.000050000 RMT= 2.50000     Z:  20.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 0.7071068 0.7071068
                     0.0000000-0.7071068 0.7071068