B   LATTICE,NONEQUIV.ATOMS   5  197 I23                                        
MODE OF CALC=RELA unit=bohr                                                    
 17.366583 17.366583 17.366583 90.000000 90.000000 90.000000                   
ATOM  -1: X=0.29000000 Y=0.29000000 Z=0.29000000
          MULT= 4          ISPLIT= 4
      -1: X=0.71000000 Y=0.71000000 Z=0.29000000
      -1: X=0.29000000 Y=0.71000000 Z=0.71000000
      -1: X=0.71000000 Y=0.29000000 Z=0.71000000
Ca         NPT=  781  R0=.000050000 RMT= 2.25        Z:  20.00000              
LOCAL ROT MATRIX:    0.7071068 0.4082483 0.5773503
                    -0.7071068 0.4082483 0.5773503
                     0.0000000-0.8164966 0.5773503
ATOM  -2: X=0.25000000 Y=0.50000000 Z=0.00000000
          MULT= 6          ISPLIT= 8
      -2: X=0.75000000 Y=0.50000000 Z=0.00000000
      -2: X=0.00000000 Y=0.25000000 Z=0.50000000
      -2: X=0.00000000 Y=0.75000000 Z=0.50000000
      -2: X=0.50000000 Y=0.00000000 Z=0.25000000
      -2: X=0.50000000 Y=0.00000000 Z=0.75000000
Al         NPT=  781  R0=.000100000 RMT= 1.51        Z:  13.00000              
LOCAL ROT MATRIX:    0.0000000 0.0000000 1.0000000
                     1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
ATOM   3: X=0.00000000 Y=0.00000000 Z=0.00000000
          MULT= 1          ISPLIT= 2
S          NPT=  781  R0=.000100000 RMT= 1.46        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=0.10000000 Y=0.10000000 Z=0.10000000
          MULT= 4          ISPLIT= 4
      -4: X=0.90000000 Y=0.90000000 Z=0.10000000
      -4: X=0.10000000 Y=0.90000000 Z=0.90000000
      -4: X=0.90000000 Y=0.10000000 Z=0.90000000
O          NPT=  781  R0=.000100000 RMT= 1.51        Z:   8.00000              
LOCAL ROT MATRIX:    0.7071068 0.4082483 0.5773503
                    -0.7071068 0.4082483 0.5773503
                     0.0000000-0.8164966 0.5773503
ATOM  -5: X=0.04500000 Y=0.34500000 Z=0.36000000
          MULT=12          ISPLIT= 8
      -5: X=0.95500000 Y=0.65500000 Z=0.36000000
      -5: X=0.04500000 Y=0.65500000 Z=0.64000000
      -5: X=0.36000000 Y=0.04500000 Z=0.34500000
      -5: X=0.95500000 Y=0.34500000 Z=0.64000000
      -5: X=0.64000000 Y=0.95500000 Z=0.34500000
      -5: X=0.36000000 Y=0.95500000 Z=0.65500000
      -5: X=0.64000000 Y=0.04500000 Z=0.65500000
      -5: X=0.34500000 Y=0.36000000 Z=0.04500000
      -5: X=0.65500000 Y=0.64000000 Z=0.04500000
      -5: X=0.34500000 Y=0.64000000 Z=0.95500000
      -5: X=0.65500000 Y=0.36000000 Z=0.95500000
O          NPT=  781  R0=.000100000 RMT= 1.51        Z:   8.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000