R   LATTICE,NONEQUIV.ATOMS   6  148 R-3                                        
MODE OF CALC=RELA unit=bohr                                                    
 21.618656 21.618656 21.625455 90.000000 90.000000120.000000                   
ATOM  -1: X=0.33120000 Y=0.33120000 Z=0.33120000
          MULT= 2          ISPLIT= 4
      -1: X=0.66880000 Y=0.66880000 Z=0.66880000
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  -2: X=0.16352000 Y=0.38653000 Z=0.79312000
          MULT= 6          ISPLIT= 8
      -2: X=0.83648000 Y=0.61347000 Z=0.20688000
      -2: X=0.38653000 Y=0.79312000 Z=0.16352000
      -2: X=0.61347000 Y=0.20688000 Z=0.83648000
      -2: X=0.79312000 Y=0.16352000 Z=0.38653000
      -2: X=0.20688000 Y=0.83648000 Z=0.61347000
I          NPT=  781  R0=.000010000 RMT= 1.78        Z:  53.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -3: X=0.00000000 Y=0.00000000 Z=0.00000000
          MULT= 1          ISPLIT= 4
Zr         NPT=  781  R0=.000010000 RMT= 2.06        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  -4: X=0.16110000 Y=0.22599000 Z=0.95050000
          MULT= 6          ISPLIT= 8
      -4: X=0.83890000 Y=0.77401000 Z=0.04950000
      -4: X=0.22599000 Y=0.95050000 Z=0.16110000
      -4: X=0.77401000 Y=0.04950000 Z=0.83890000
      -4: X=0.95050000 Y=0.16110000 Z=0.22599000
      -4: X=0.04950000 Y=0.83890000 Z=0.77401000
O          NPT=  781  R0=.000100000 RMT= 1.53        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=0.39790000 Y=0.42889000 Z=0.80510000
          MULT= 6          ISPLIT= 8
      -5: X=0.60210000 Y=0.57111000 Z=0.19490000
      -5: X=0.42889000 Y=0.80510000 Z=0.39790000
      -5: X=0.57111000 Y=0.19490000 Z=0.60210000
      -5: X=0.80510000 Y=0.39790000 Z=0.42889000
      -5: X=0.19490000 Y=0.60210000 Z=0.57111000
O          NPT=  781  R0=.000100000 RMT= 1.53        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  -6: X=0.60150000 Y=0.11251000 Z=0.21620000
          MULT= 6          ISPLIT= 8
      -6: X=0.39850000 Y=0.88749000 Z=0.78380000
      -6: X=0.11251000 Y=0.21620000 Z=0.60150000
      -6: X=0.88749000 Y=0.78380000 Z=0.39850000
      -6: X=0.21620000 Y=0.60150000 Z=0.11251000
      -6: X=0.78380000 Y=0.39850000 Z=0.88749000
O          NPT=  781  R0=.000100000 RMT= 1.53        Z:   8.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000