R   LATTICE,NONEQUIV.ATOMS   5  166 R-3m    
MODE OF CALC=RELA unit=bohr
 17.120920 17.120920 25.008635 90.000000 90.000000120.000000
ATOM  -1: X=0.33300000 Y=0.33300000 Z=0.33300000
          MULT= 2          ISPLIT=15
      -1: X=0.66700000 Y=0.66700000 Z=0.66700000
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=0.00000000 Y=1.00000000 Z=0.50000000
          MULT= 3          ISPLIT=15
      -2: X=1.00000000 Y=0.50000000 Z=0.00000000
      -2: X=0.50000000 Y=1.00000000 Z=0.00000000
Zn         NPT=  781  R0=.000050000 RMT=   2.00000   Z:  30.00000
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -3: X=0.29700000 Y=0.70300000 Z=0.00000000
          MULT= 6          ISPLIT=15
      -3: X=0.70300000 Y=0.29700000 Z=0.00000000
      -3: X=0.70300000 Y=0.00000000 Z=0.29700000
      -3: X=0.29700000 Y=0.00000000 Z=0.70300000
      -3: X=0.00000000 Y=0.29700000 Z=0.70300000
      -3: X=0.00000000 Y=0.70300000 Z=0.29700000
Zn         NPT=  781  R0=.000050000 RMT=   2.00000   Z:  30.00000
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -4: X=0.66700000 Y=0.16601000 Z=0.66700000
          MULT= 6          ISPLIT=15
      -4: X=0.33300000 Y=0.83399000 Z=0.33300000
      -4: X=0.16601000 Y=0.66700000 Z=0.66700000
      -4: X=0.83399000 Y=0.33300000 Z=0.33300000
      -4: X=0.66700000 Y=0.66700000 Z=0.16601000
      -4: X=0.33300000 Y=0.33300000 Z=0.83399000
Zn         NPT=  781  R0=.000050000 RMT=   2.00000   Z:  30.00000
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -5: X=0.09700000 Y=0.09700000 Z=0.09700000
          MULT= 2          ISPLIT=15
      -5: X=0.90300000 Y=0.90300000 Z=0.90300000
Zn         NPT=  781  R0=.000050000 RMT=   2.00000   Z:  30.00000
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000