B   LATTICE,NONEQUIV.ATOMS   4  217 I-43m                                      
MODE OF CALC=RELA unit=bohr                                                    
 17.049298 17.049298 17.049298 90.000000 90.000000 90.000000                   
ATOM  -1: X=0.25000000 Y=0.50000000 Z=0.00000000
          MULT= 6          ISPLIT=-2
      -1: X=0.50000000 Y=0.75000000 Z=0.00000000
      -1: X=0.75000000 Y=0.50000000 Z=0.00000000
      -1: X=0.50000000 Y=0.25000000 Z=0.00000000
      -1: X=0.00000000 Y=0.50000000 Z=0.75000000
      -1: X=0.00000000 Y=0.50000000 Z=0.25000000
Al         NPT=  781  R0=.000100000 RMT= 1.64        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  -2: X=0.14640000 Y=0.14640000 Z=0.42610000
          MULT=12          ISPLIT= 8
      -2: X=0.14640000 Y=0.85360000 Z=0.57390000
      -2: X=0.42610000 Y=0.14640000 Z=0.14640000
      -2: X=0.85360000 Y=0.85360000 Z=0.42610000
      -2: X=0.14640000 Y=0.57390000 Z=0.85360000
      -2: X=0.85360000 Y=0.14640000 Z=0.57390000
      -2: X=0.57390000 Y=0.85360000 Z=0.14640000
      -2: X=0.85360000 Y=0.42610000 Z=0.85360000
      -2: X=0.42610000 Y=0.85360000 Z=0.85360000
      -2: X=0.85360000 Y=0.57390000 Z=0.14640000
      -2: X=0.57390000 Y=0.14640000 Z=0.85360000
      -2: X=0.14640000 Y=0.42610000 Z=0.14640000
O          NPT=  781  R0=.000100000 RMT= 1.64        Z:   8.00000              
LOCAL ROT MATRIX:    0.0000000-0.7071068-0.7071068
                     0.0000000-0.7071068 0.7071068
                    -1.0000000 0.0000000 0.0000000
ATOM  -3: X=0.17760000 Y=0.17760000 Z=0.17760000
          MULT= 4          ISPLIT= 4
      -3: X=0.17760000 Y=0.82240000 Z=0.82240000
      -3: X=0.82240000 Y=0.82240000 Z=0.17760000
      -3: X=0.82240000 Y=0.17760000 Z=0.82240000
Ca         NPT=  781  R0=.000050000 RMT= 2.14        Z:  20.00000              
LOCAL ROT MATRIX:    0.4082483-0.7071068 0.5773503
                     0.4082483 0.7071068 0.5773503
                    -0.8164966 0.0000000 0.5773503
ATOM   4: X=0.00000000 Y=0.00000000 Z=0.00000000
          MULT= 1          ISPLIT= 2
S          NPT=  781  R0=.000100000 RMT= 2.50000     Z:  16.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000