B   LATTICE,NONEQUIV.ATOMS   7  122 I-42d                                      
MODE OF CALC=RELA unit=bohr                                                    
 19.768425 19.768425 17.020385 90.000000 90.000000 90.000000                   
ATOM  -1: X=0.00000000 Y=0.00000000 Z=0.50000000
          MULT= 2          ISPLIT=-2
      -1: X=0.00000000 Y=0.50000000 Z=0.75000000
Cs         NPT=  781  R0=.000010000 RMT= 2.50000     Z:  55.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -2: X=0.29830000 Y=0.25000000 Z=0.12500000
          MULT= 4          ISPLIT= 8
      -2: X=0.25000000 Y=0.70170000 Z=0.87500000
      -2: X=0.70170000 Y=0.75000000 Z=0.12500000
      -2: X=0.75000000 Y=0.29830000 Z=0.87500000
O          NPT=  781  R0=.000100000 RMT= 1.37        Z:   8.00000              
LOCAL ROT MATRIX:    0.0000000 0.0000000 1.0000000
                     1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
ATOM  -3: X=0.30300000 Y=0.44350000 Z=0.25570000
          MULT= 8          ISPLIT= 8
      -3: X=0.44350000 Y=0.69700000 Z=0.74430000
      -3: X=0.30300000 Y=0.05650000 Z=0.99430000
      -3: X=0.69700000 Y=0.55650000 Z=0.25570000
      -3: X=0.55650000 Y=0.19700000 Z=0.50570000
      -3: X=0.55650000 Y=0.30300000 Z=0.74430000
      -3: X=0.69700000 Y=0.94350000 Z=0.99430000
      -3: X=0.44350000 Y=0.80300000 Z=0.50570000
O          NPT=  781  R0=.000100000 RMT= 1.37        Z:   8.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -4: X=0.10290000 Y=0.14440000 Z=0.06870000
          MULT= 8          ISPLIT= 8
      -4: X=0.14440000 Y=0.89710000 Z=0.93130000
      -4: X=0.10290000 Y=0.35560000 Z=0.18130000
      -4: X=0.89710000 Y=0.85560000 Z=0.06870000
      -4: X=0.85560000 Y=0.39710000 Z=0.31870000
      -4: X=0.85560000 Y=0.10290000 Z=0.93130000
      -4: X=0.89710000 Y=0.64440000 Z=0.18130000
      -4: X=0.14440000 Y=0.60290000 Z=0.31870000
O          NPT=  781  R0=.000100000 RMT= 1.37        Z:   8.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -5: X=0.02410000 Y=0.25000000 Z=0.12500000
          MULT= 4          ISPLIT= 8
      -5: X=0.25000000 Y=0.97590000 Z=0.87500000
      -5: X=0.97590000 Y=0.75000000 Z=0.12500000
      -5: X=0.75000000 Y=0.02410000 Z=0.87500000
B          NPT=  781  R0=.000100000 RMT= 1.18        Z:   5.00000              
LOCAL ROT MATRIX:    0.0000000 0.0000000 1.0000000
                     1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
ATOM  -6: X=0.23300000 Y=0.14920000 Z=0.06060000
          MULT= 8          ISPLIT= 8
      -6: X=0.14920000 Y=0.76700000 Z=0.93940000
      -6: X=0.23300000 Y=0.35080000 Z=0.18940000
      -6: X=0.76700000 Y=0.85080000 Z=0.06060000
      -6: X=0.85080000 Y=0.26700000 Z=0.31060000
      -6: X=0.85080000 Y=0.23300000 Z=0.93940000
      -6: X=0.76700000 Y=0.64920000 Z=0.18940000
      -6: X=0.14920000 Y=0.73300000 Z=0.31060000
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  -7: X=0.00000000 Y=0.00000000 Z=0.00000000
          MULT= 2          ISPLIT=-2
      -7: X=0.00000000 Y=0.50000000 Z=0.25000000
Li         NPT=  781  R0=.000100000 RMT= 1.65        Z:   3.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000