B   LATTICE,NONEQUIV.ATOMS   3   88 I41/a                                      
MODE OF CALC=RELA unit=bohr                                                    
  9.411970  9.411970 19.038991 90.000000 90.000000 90.000000                   
ATOM  -1: X=0.00000000 Y=0.25000000 Z=0.62500000
          MULT= 2          ISPLIT=-2
      -1: X=0.00000000 Y=0.75000000 Z=0.37500000
Sc         NPT=  781  R0=.000050000 RMT= 2.02        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=0.28940000 Y=0.07600000 Z=0.04300000
          MULT= 8          ISPLIT= 8
      -2: X=0.71060000 Y=0.92400000 Z=0.95700000
      -2: X=0.17400000 Y=0.03940000 Z=0.79300000
      -2: X=0.32600000 Y=0.46060000 Z=0.70700000
      -2: X=0.71060000 Y=0.42400000 Z=0.04300000
      -2: X=0.28940000 Y=0.57600000 Z=0.95700000
      -2: X=0.32600000 Y=0.96060000 Z=0.29300000
      -2: X=0.17400000 Y=0.53940000 Z=0.20700000
F          NPT=  781  R0=.000100000 RMT= 1.92        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  -3: X=0.00000000 Y=0.25000000 Z=0.12500000
          MULT= 2          ISPLIT=-2
      -3: X=0.00000000 Y=0.75000000 Z=0.87500000
Li         NPT=  781  R0=.000100000 RMT= 1.54        Z:   3.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000