B   LATTICE,NONEQUIV.ATOMS   7   88 I41/a                                      
MODE OF CALC=RELA unit=bohr                                                    
 20.843679 20.843679 22.072001 90.000000 90.000000 90.000000                   
ATOM  -1: X=0.17940000 Y=0.16440000 Z=0.37200000
          MULT= 8          ISPLIT= 8
      -1: X=0.82060000 Y=0.83560000 Z=0.62800000
      -1: X=0.08560000 Y=0.92940000 Z=0.12200000
      -1: X=0.41440000 Y=0.57060000 Z=0.37800000
      -1: X=0.82060000 Y=0.33560000 Z=0.37200000
      -1: X=0.17940000 Y=0.66440000 Z=0.62800000
      -1: X=0.41440000 Y=0.07060000 Z=0.62200000
      -1: X=0.08560000 Y=0.42940000 Z=0.87800000
Mo         NPT=  781  R0=.000010000 RMT= 1.71        Z:  42.00000              
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=0.25000000 Z=0.12500000
          MULT= 2          ISPLIT=-2
      -2: X=0.00000000 Y=0.75000000 Z=0.87500000
Zr         NPT=  781  R0=.000010000 RMT= 2.17        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  -3: X=0.38300000 Y=0.02300000 Z=0.15900000
          MULT= 8          ISPLIT= 8
      -3: X=0.61700000 Y=0.97700000 Z=0.84100000
      -3: X=0.22700000 Y=0.13300000 Z=0.90900000
      -3: X=0.27300000 Y=0.36700000 Z=0.59100000
      -3: X=0.61700000 Y=0.47700000 Z=0.15900000
      -3: X=0.38300000 Y=0.52300000 Z=0.84100000
      -3: X=0.27300000 Y=0.86700000 Z=0.40900000
      -3: X=0.22700000 Y=0.63300000 Z=0.09100000
Na         NPT=  781  R0=.000100000 RMT= 2.18        Z:  11.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -4: X=0.16800000 Y=0.04300000 Z=0.46600000
          MULT= 8          ISPLIT= 8
      -4: X=0.83200000 Y=0.95700000 Z=0.53400000
      -4: X=0.20700000 Y=0.91800000 Z=0.21600000
      -4: X=0.29300000 Y=0.58200000 Z=0.28400000
      -4: X=0.83200000 Y=0.45700000 Z=0.46600000
      -4: X=0.16800000 Y=0.54300000 Z=0.53400000
      -4: X=0.29300000 Y=0.08200000 Z=0.71600000
      -4: X=0.20700000 Y=0.41800000 Z=0.78400000
O          NPT=  781  R0=.000100000 RMT= 1.55        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=0.08100000 Y=0.08200000 Z=0.05700000
          MULT= 8          ISPLIT= 8
      -5: X=0.91900000 Y=0.91800000 Z=0.94300000
      -5: X=0.16800000 Y=0.83100000 Z=0.80700000
      -5: X=0.33200000 Y=0.66900000 Z=0.69300000
      -5: X=0.91900000 Y=0.41800000 Z=0.05700000
      -5: X=0.08100000 Y=0.58200000 Z=0.94300000
      -5: X=0.33200000 Y=0.16900000 Z=0.30700000
      -5: X=0.16800000 Y=0.33100000 Z=0.19300000
O          NPT=  781  R0=.000100000 RMT= 1.55        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=0.05900000 Y=0.13700000 Z=0.27300000
          MULT= 8          ISPLIT= 8
      -6: X=0.94100000 Y=0.86300000 Z=0.72700000
      -6: X=0.11300000 Y=0.80900000 Z=0.02300000
      -6: X=0.38700000 Y=0.69100000 Z=0.47700000
      -6: X=0.94100000 Y=0.36300000 Z=0.27300000
      -6: X=0.05900000 Y=0.63700000 Z=0.72700000
      -6: X=0.38700000 Y=0.19100000 Z=0.52300000
      -6: X=0.11300000 Y=0.30900000 Z=0.97700000
O          NPT=  781  R0=.000100000 RMT= 1.55        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  -7: X=0.35700000 Y=0.20400000 Z=0.05000000
          MULT= 8          ISPLIT= 8
      -7: X=0.64300000 Y=0.79600000 Z=0.95000000
      -7: X=0.04600000 Y=0.10700000 Z=0.80000000
      -7: X=0.45400000 Y=0.39300000 Z=0.70000000
      -7: X=0.64300000 Y=0.29600000 Z=0.05000000
      -7: X=0.35700000 Y=0.70400000 Z=0.95000000
      -7: X=0.45400000 Y=0.89300000 Z=0.30000000
      -7: X=0.04600000 Y=0.60700000 Z=0.20000000
O          NPT=  781  R0=.000100000 RMT= 1.55        Z:   8.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000