B   LATTICE,NONEQUIV.ATOMS   6  109 I41md                                      
MODE OF CALC=RELA unit=bohr                                                    
 13.273436 13.273436 18.808444 90.000000 90.000000 90.000000                   
ATOM  -1: X=0.00000000 Y=0.00000000 Z=0.85190000
          MULT= 2          ISPLIT= 8
      -1: X=0.00000000 Y=0.50000000 Z=0.10190000
Se         NPT=  781  R0=.000050000 RMT= 2.50000     Z:  34.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -2: X=0.00000000 Y=0.26810000 Z=0.50000000
          MULT= 4          ISPLIT= 8
      -2: X=0.73190000 Y=0.50000000 Z=0.75000000
      -2: X=0.00000000 Y=0.73190000 Z=0.50000000
      -2: X=0.26810000 Y=0.50000000 Z=0.75000000
N          NPT=  781  R0=.000100000 RMT= 1.97        Z:   7.00000              
LOCAL ROT MATRIX:    0.0000000 0.0000000 1.0000000
                     1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
ATOM  -3: X=0.31800000 Y=0.27500000 Z=0.17300000
          MULT= 8          ISPLIT= 8
      -3: X=0.72500000 Y=0.81800000 Z=0.42300000
      -3: X=0.68200000 Y=0.27500000 Z=0.17300000
      -3: X=0.68200000 Y=0.72500000 Z=0.17300000
      -3: X=0.72500000 Y=0.18200000 Z=0.42300000
      -3: X=0.27500000 Y=0.18200000 Z=0.42300000
      -3: X=0.31800000 Y=0.72500000 Z=0.17300000
      -3: X=0.27500000 Y=0.81800000 Z=0.42300000
Li         NPT=  781  R0=.000100000 RMT= 1.69        Z:   3.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -4: X=0.00000000 Y=0.15400000 Z=0.30100000
          MULT= 4          ISPLIT= 8
      -4: X=0.84600000 Y=0.50000000 Z=0.55100000
      -4: X=0.00000000 Y=0.84600000 Z=0.30100000
      -4: X=0.15400000 Y=0.50000000 Z=0.55100000
Li         NPT=  781  R0=.000100000 RMT= 1.69        Z:   3.00000              
LOCAL ROT MATRIX:    0.0000000 0.0000000 1.0000000
                     1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
ATOM  -5: X=0.00000000 Y=0.00000000 Z=0.55000000
          MULT= 2          ISPLIT= 8
      -5: X=0.00000000 Y=0.50000000 Z=0.80000000
Li         NPT=  781  R0=.000100000 RMT= 1.69        Z:   3.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -6: X=0.00000000 Y=0.00000000 Z=0.10200000
          MULT= 2          ISPLIT= 8
      -6: X=0.00000000 Y=0.50000000 Z=0.35200000
Li         NPT=  781  R0=.000100000 RMT= 1.69        Z:   3.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000