R   LATTICE,NONEQUIV.ATOMS   3  167 R-3c                                       
MODE OF CALC=RELA unit=bohr                                                    
  8.983759  8.983759 28.869348 90.000000 90.000000120.000000                   
ATOM  -1: X=0.00000000 Y=0.00000000 Z=0.00000000
          MULT= 2          ISPLIT= 4
      -1: X=0.50000000 Y=0.50000000 Z=0.50000000
Sc         NPT=  781  R0=.000050000 RMT= 2.10        Z:  21.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -2: X=0.25000000 Y=0.25000000 Z=0.25000000
          MULT= 2          ISPLIT= 4
      -2: X=0.75000000 Y=0.75000000 Z=0.75000000
B          NPT=  781  R0=.000100000 RMT= 1.18        Z:   5.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -3: X=0.53600000 Y=0.96400000 Z=0.25000000
          MULT= 6          ISPLIT= 8
      -3: X=0.46400000 Y=0.03600000 Z=0.75000000
      -3: X=0.96400000 Y=0.25000000 Z=0.53600000
      -3: X=0.03600000 Y=0.75000000 Z=0.46400000
      -3: X=0.25000000 Y=0.53600000 Z=0.96400000
      -3: X=0.75000000 Y=0.46400000 Z=0.03600000
O          NPT=  781  R0=.000100000 RMT= 1.37        Z:   8.00000              
LOCAL ROT MATRIX:    0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
                     1.0000000 0.0000000 0.0000000