H   LATTICE,NONEQUIV.ATOMS   5  176 P63/m   
MODE OF CALC=RELA unit=bohr
 13.807095 13.807095 20.038656 90.000000 90.000000120.000000
ATOM  -1: X=0.00000000 Y=0.00000000 Z=0.00000000
          MULT= 2          ISPLIT=15
      -1: X=0.00000000 Y=0.00000000 Z=0.50000000
Th         NPT=  781  R0=.000005000 RMT=   2.00000   Z:  90.00000
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=0.05932000
          MULT= 4          ISPLIT=15
      -2: X=0.66666667 Y=0.33333333 Z=0.94068000
      -2: X=0.66666666 Y=0.33333333 Z=0.55932000
      -2: X=0.33333334 Y=0.66666667 Z=0.44068000
Rb         NPT=  781  R0=.000010000 RMT=   2.00000   Z:  37.00000
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -3: X=0.40150000 Y=0.13400000 Z=0.25000000
          MULT= 6          ISPLIT=15
      -3: X=0.59850000 Y=0.86600000 Z=0.75000000
      -3: X=0.26750000 Y=0.40150000 Z=0.75000000
      -3: X=0.73250000 Y=0.59850000 Z=0.25000000
      -3: X=0.86600000 Y=0.26750000 Z=0.25000000
      -3: X=0.13400000 Y=0.73250000 Z=0.75000000
Si         NPT=  781  R0=.000100000 RMT=   2.00000   Z:  14.00000
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -4: X=0.27460000 Y=0.03200000 Z=0.12240000
          MULT=12          ISPLIT=15
      -4: X=0.72540000 Y=0.96800000 Z=0.87760000
      -4: X=0.24260000 Y=0.27460000 Z=0.62240000
      -4: X=0.75740000 Y=0.72540000 Z=0.37760000
      -4: X=0.96800000 Y=0.24260000 Z=0.12240000
      -4: X=0.03200000 Y=0.75740000 Z=0.87760000
      -4: X=0.72540000 Y=0.96800000 Z=0.62240000
      -4: X=0.27460000 Y=0.03200000 Z=0.37760000
      -4: X=0.75740000 Y=0.72540000 Z=0.12240000
      -4: X=0.24260000 Y=0.27460000 Z=0.87760000
      -4: X=0.03200000 Y=0.75740000 Z=0.62240000
      -4: X=0.96800000 Y=0.24260000 Z=0.37760000
O          NPT=  781  R0=.000100000 RMT=   2.00000   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=0.61010000 Y=0.10320000 Z=0.25000000
          MULT= 6          ISPLIT=15
      -5: X=0.38990000 Y=0.89680000 Z=0.75000000
      -5: X=0.50690000 Y=0.61010000 Z=0.75000000
      -5: X=0.49310000 Y=0.38990000 Z=0.25000000
      -5: X=0.89680000 Y=0.50690000 Z=0.25000000
      -5: X=0.10320000 Y=0.49310000 Z=0.75000000
O          NPT=  781  R0=.000100000 RMT=   2.00000   Z:   8.00000
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000