P   LATTICE,NONEQUIV.ATOMS   3  221 Pm-3m                                      
MODE OF CALC=RELA unit=bohr                                                    
  8.485437  8.485437  8.485437 90.000000 90.000000 90.000000                   
ATOM  -1: X=0.50000000 Y=0.00000000 Z=0.00000000
          MULT= 3          ISPLIT=-2
      -1: X=0.00000000 Y=0.50000000 Z=0.00000000
      -1: X=0.00000000 Y=0.00000000 Z=0.50000000
Sc         NPT=  781  R0=.000050000 RMT= 2.37        Z:  21.00000              
LOCAL ROT MATRIX:    0.0000000 0.0000000 1.0000000
                     0.0000000 1.0000000 0.0000000
                    -1.0000000 0.0000000 0.0000000
ATOM   2: X=0.50000000 Y=0.50000000 Z=0.50000000
          MULT= 1          ISPLIT= 2
Pb         NPT=  781  R0=.000005000 RMT= 2.50000     Z:  82.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM   3: X=0.00000000 Y=0.00000000 Z=0.00000000
          MULT= 1          ISPLIT= 2
B          NPT=  781  R0=.000100000 RMT= 1.85        Z:   5.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000