B   LATTICE,NONEQUIV.ATOMS   6  199 I213                                       
MODE OF CALC=RELA unit=bohr                                                    
 19.382921 19.382921 19.382921 90.000000 90.000000 90.000000                   
ATOM  -1: X=0.78330000 Y=0.00000000 Z=0.25000000
          MULT= 6          ISPLIT= 8
      -1: X=0.21670000 Y=0.50000000 Z=0.25000000
      -1: X=0.25000000 Y=0.78330000 Z=0.00000000
      -1: X=0.75000000 Y=0.71670000 Z=0.00000000
      -1: X=0.00000000 Y=0.25000000 Z=0.78330000
      -1: X=0.00000000 Y=0.75000000 Z=0.71670000
Ca         NPT=  781  R0=.000050000 RMT= 2.13        Z:  20.00000              
LOCAL ROT MATRIX:    0.0000000 0.0000000 1.0000000
                     1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
ATOM  -2: X=0.00180000 Y=0.00180000 Z=0.00180000
          MULT= 4          ISPLIT= 4
      -2: X=0.99820000 Y=0.49820000 Z=0.00180000
      -2: X=0.00180000 Y=0.99820000 Z=0.49820000
      -2: X=0.99820000 Y=0.50180000 Z=0.49820000
Al         NPT=  781  R0=.000100000 RMT= 1.63        Z:  13.00000              
LOCAL ROT MATRIX:    0.7071068 0.4082483 0.5773503
                    -0.7071068 0.4082483 0.5773503
                     0.0000000-0.8164966 0.5773503
ATOM  -3: X=0.16530000 Y=0.16530000 Z=0.16530000
          MULT= 4          ISPLIT= 4
      -3: X=0.83470000 Y=0.33470000 Z=0.16530000
      -3: X=0.16530000 Y=0.83470000 Z=0.33470000
      -3: X=0.83470000 Y=0.66530000 Z=0.33470000
Na         NPT=  781  R0=.000100000 RMT= 2.01        Z:  11.00000              
LOCAL ROT MATRIX:    0.7071068 0.4082483 0.5773503
                    -0.7071068 0.4082483 0.5773503
                     0.0000000-0.8164966 0.5773503
ATOM  -4: X=0.05620000 Y=0.38870000 Z=0.12940000
          MULT=12          ISPLIT= 8
      -4: X=0.94380000 Y=0.11130000 Z=0.12940000
      -4: X=0.05620000 Y=0.61130000 Z=0.37060000
      -4: X=0.12940000 Y=0.05620000 Z=0.38870000
      -4: X=0.94380000 Y=0.88870000 Z=0.37060000
      -4: X=0.87060000 Y=0.44380000 Z=0.38870000
      -4: X=0.12940000 Y=0.94380000 Z=0.11130000
      -4: X=0.87060000 Y=0.55620000 Z=0.11130000
      -4: X=0.38870000 Y=0.12940000 Z=0.05620000
      -4: X=0.61130000 Y=0.37060000 Z=0.05620000
      -4: X=0.38870000 Y=0.87060000 Z=0.44380000
      -4: X=0.61130000 Y=0.62940000 Z=0.44380000
F          NPT=  781  R0=.000100000 RMT= 1.72        Z:   9.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -5: X=0.11270000 Y=0.38600000 Z=0.43730000
          MULT=12          ISPLIT= 8
      -5: X=0.88730000 Y=0.11400000 Z=0.43730000
      -5: X=0.11270000 Y=0.61400000 Z=0.06270000
      -5: X=0.43730000 Y=0.11270000 Z=0.38600000
      -5: X=0.88730000 Y=0.88600000 Z=0.06270000
      -5: X=0.56270000 Y=0.38730000 Z=0.38600000
      -5: X=0.43730000 Y=0.88730000 Z=0.11400000
      -5: X=0.56270000 Y=0.61270000 Z=0.11400000
      -5: X=0.38600000 Y=0.43730000 Z=0.11270000
      -5: X=0.61400000 Y=0.06270000 Z=0.11270000
      -5: X=0.38600000 Y=0.56270000 Z=0.38730000
      -5: X=0.61400000 Y=0.93730000 Z=0.38730000
F          NPT=  781  R0=.000100000 RMT= 1.72        Z:   9.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -6: X=0.28860000 Y=0.28860000 Z=0.28860000
          MULT= 4          ISPLIT= 4
      -6: X=0.71140000 Y=0.21140000 Z=0.28860000
      -6: X=0.28860000 Y=0.71140000 Z=0.21140000
      -6: X=0.71140000 Y=0.78860000 Z=0.21140000
F          NPT=  781  R0=.000100000 RMT= 1.72        Z:   9.00000              
LOCAL ROT MATRIX:    0.7071068 0.4082483 0.5773503
                    -0.7071068 0.4082483 0.5773503
                     0.0000000-0.8164966 0.5773503