H   LATTICE,NONEQUIV.ATOMS   4  163 P-31c                                      
MODE OF CALC=RELA unit=bohr                                                    
  9.461859  9.461859 18.220739 90.000000 90.000000120.000000                   
ATOM  -1: X=0.00000000 Y=0.00000000 Z=0.00000000
          MULT= 2          ISPLIT= 4
      -1: X=0.00000000 Y=0.00000000 Z=0.50000000
Ca         NPT=  781  R0=.000050000 RMT= 2.09        Z:  20.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -2: X=0.33333333 Y=0.66666667 Z=0.25000000
          MULT= 2          ISPLIT= 4
      -2: X=0.66666667 Y=0.33333333 Z=0.75000000
Al         NPT=  781  R0=.000100000 RMT= 1.65        Z:  13.00000              
LOCAL ROT MATRIX:    0.0000000 1.0000000 0.0000000
                    -1.0000000 0.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -3: X=0.66666667 Y=0.33333333 Z=0.25000000
          MULT= 2          ISPLIT= 4
      -3: X=0.33333333 Y=0.66666667 Z=0.75000000
Li         NPT=  781  R0=.000100000 RMT= 1.65        Z:   3.00000              
LOCAL ROT MATRIX:    0.0000000 1.0000000 0.0000000
                    -1.0000000 0.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -4: X=0.03110000 Y=0.37690000 Z=0.14340000
          MULT=12          ISPLIT= 8
      -4: X=0.96890000 Y=0.62310000 Z=0.85660000
      -4: X=0.62310000 Y=0.65420000 Z=0.14340000
      -4: X=0.37690000 Y=0.34580000 Z=0.85660000
      -4: X=0.37690000 Y=0.03110000 Z=0.64340000
      -4: X=0.62310000 Y=0.96890000 Z=0.35660000
      -4: X=0.34580000 Y=0.96890000 Z=0.14340000
      -4: X=0.65420000 Y=0.03110000 Z=0.85660000
      -4: X=0.96890000 Y=0.34580000 Z=0.64340000
      -4: X=0.03110000 Y=0.65420000 Z=0.35660000
      -4: X=0.65420000 Y=0.62310000 Z=0.64340000
      -4: X=0.34580000 Y=0.37690000 Z=0.35660000
F          NPT=  781  R0=.000100000 RMT= 1.74        Z:   9.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000