R   LATTICE,NONEQUIV.ATOMS   5  167 R-3c                                       
MODE OF CALC=RELA unit=bohr                                                    
 17.060449 17.060449 46.107429 90.000000 90.000000120.000000                   
ATOM  -1: X=0.14700000 Y=0.14700000 Z=0.14700000
          MULT= 4          ISPLIT= 4
      -1: X=0.85300000 Y=0.85300000 Z=0.85300000
      -1: X=0.64700000 Y=0.64700000 Z=0.64700000
      -1: X=0.35300000 Y=0.35300000 Z=0.35300000
Zr         NPT=  781  R0=.000010000 RMT= 2.02        Z:  40.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -2: X=0.53460000 Y=0.96540000 Z=0.25000000
          MULT= 6          ISPLIT= 8
      -2: X=0.46540000 Y=0.03460000 Z=0.75000000
      -2: X=0.96540000 Y=0.25000000 Z=0.53460000
      -2: X=0.03460000 Y=0.75000000 Z=0.46540000
      -2: X=0.25000000 Y=0.53460000 Z=0.96540000
      -2: X=0.75000000 Y=0.46540000 Z=0.03460000
As         NPT=  781  R0=.000050000 RMT= 1.64        Z:  33.00000              
LOCAL ROT MATRIX:    0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
                     1.0000000 0.0000000 0.0000000
ATOM  -3: X=0.00000000 Y=0.00000000 Z=0.00000000
          MULT= 2          ISPLIT= 4
      -3: X=0.50000000 Y=0.50000000 Z=0.50000000
K          NPT=  781  R0=.000050000 RMT= 2.50000     Z:  19.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -4: X=0.23810000 Y=0.35580000 Z=0.99080000
          MULT=12          ISPLIT= 8
      -4: X=0.76190000 Y=0.64420000 Z=0.00920000
      -4: X=0.35580000 Y=0.99080000 Z=0.23810000
      -4: X=0.64420000 Y=0.00920000 Z=0.76190000
      -4: X=0.73810000 Y=0.49080000 Z=0.85580000
      -4: X=0.26190000 Y=0.50920000 Z=0.14420000
      -4: X=0.99080000 Y=0.23810000 Z=0.35580000
      -4: X=0.00920000 Y=0.76190000 Z=0.64420000
      -4: X=0.49080000 Y=0.85580000 Z=0.73810000
      -4: X=0.50920000 Y=0.14420000 Z=0.26190000
      -4: X=0.85580000 Y=0.73810000 Z=0.49080000
      -4: X=0.14420000 Y=0.26190000 Z=0.50920000
O          NPT=  781  R0=.000100000 RMT= 1.49        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=0.28540000 Y=0.06750000 Z=0.93240000
          MULT=12          ISPLIT= 8
      -5: X=0.71460000 Y=0.93250000 Z=0.06760000
      -5: X=0.06750000 Y=0.93240000 Z=0.28540000
      -5: X=0.93250000 Y=0.06760000 Z=0.71460000
      -5: X=0.78540000 Y=0.43240000 Z=0.56750000
      -5: X=0.21460000 Y=0.56760000 Z=0.43250000
      -5: X=0.93240000 Y=0.28540000 Z=0.06750000
      -5: X=0.06760000 Y=0.71460000 Z=0.93250000
      -5: X=0.43240000 Y=0.56750000 Z=0.78540000
      -5: X=0.56760000 Y=0.43250000 Z=0.21460000
      -5: X=0.56750000 Y=0.78540000 Z=0.43240000
      -5: X=0.43250000 Y=0.21460000 Z=0.56760000
O          NPT=  781  R0=.000100000 RMT= 1.49        Z:   8.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000