B   LATTICE,NONEQUIV.ATOMS   8   88 I41/a   
MODE OF CALC=RELA unit=bohr
 17.423275 17.423275 34.657577 90.000000 90.000000 90.000000
ATOM  -1: X=0.00000000 Y=0.25000000 Z=0.62500000
          MULT= 2          ISPLIT=15
      -1: X=0.00000000 Y=0.75000000 Z=0.37500000
K          NPT=  781  R0=.000050000 RMT=   2.00000   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=0.00000000 Y=0.25000000 Z=0.12500000
          MULT= 2          ISPLIT=15
      -2: X=0.00000000 Y=0.75000000 Z=0.87500000
K          NPT=  781  R0=.000050000 RMT=   2.00000   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  -3: X=0.29000000 Y=0.00900000 Z=0.01100000
          MULT= 8          ISPLIT=15
      -3: X=0.71000000 Y=0.99100000 Z=0.98900000
      -3: X=0.24100000 Y=0.04000000 Z=0.76100000
      -3: X=0.25900000 Y=0.46000000 Z=0.73900000
      -3: X=0.71000000 Y=0.49100000 Z=0.01100000
      -3: X=0.29000000 Y=0.50900000 Z=0.98900000
      -3: X=0.25900000 Y=0.96000000 Z=0.26100000
      -3: X=0.24100000 Y=0.54000000 Z=0.23900000
K          NPT=  781  R0=.000050000 RMT=   2.00000   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=0.00000000 Y=0.25000000 Z=0.35400000
          MULT= 4          ISPLIT=15
      -4: X=0.00000000 Y=0.75000000 Z=0.64600000
      -4: X=0.00000000 Y=0.75000000 Z=0.10400000
      -4: X=0.50000000 Y=0.75000000 Z=0.39600000
U          NPT=  781  R0=.000005000 RMT=   2.00000   Z:  92.00000
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -5: X=0.00000000 Y=0.25000000 Z=0.47700000
          MULT= 4          ISPLIT=15
      -5: X=0.00000000 Y=0.75000000 Z=0.52300000
      -5: X=0.00000000 Y=0.75000000 Z=0.22700000
      -5: X=0.50000000 Y=0.75000000 Z=0.27300000
F          NPT=  781  R0=.000100000 RMT=   2.00000   Z:   9.00000
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -6: X=0.01800000 Y=0.10900000 Z=0.25500000
          MULT= 8          ISPLIT=15
      -6: X=0.98200000 Y=0.89100000 Z=0.74500000
      -6: X=0.14100000 Y=0.76800000 Z=0.00500000
      -6: X=0.35900000 Y=0.73200000 Z=0.49500000
      -6: X=0.98200000 Y=0.39100000 Z=0.25500000
      -6: X=0.01800000 Y=0.60900000 Z=0.74500000
      -6: X=0.35900000 Y=0.23200000 Z=0.50500000
      -6: X=0.14100000 Y=0.26800000 Z=0.99500000
F          NPT=  781  R0=.000100000 RMT=   2.00000   Z:   9.00000
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -7: X=0.04800000 Y=0.02100000 Z=0.39300000
          MULT= 8          ISPLIT=15
      -7: X=0.95200000 Y=0.97900000 Z=0.60700000
      -7: X=0.22900000 Y=0.79800000 Z=0.14300000
      -7: X=0.27100000 Y=0.70200000 Z=0.35700000
      -7: X=0.95200000 Y=0.47900000 Z=0.39300000
      -7: X=0.04800000 Y=0.52100000 Z=0.60700000
      -7: X=0.27100000 Y=0.20200000 Z=0.64300000
      -7: X=0.22900000 Y=0.29800000 Z=0.85700000
F          NPT=  781  R0=.000100000 RMT=   2.00000   Z:   9.00000
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -8: X=0.27500000 Y=0.15000000 Z=0.14600000
          MULT= 8          ISPLIT=15
      -8: X=0.72500000 Y=0.85000000 Z=0.85400000
      -8: X=0.10000000 Y=0.02500000 Z=0.89600000
      -8: X=0.40000000 Y=0.47500000 Z=0.60400000
      -8: X=0.72500000 Y=0.35000000 Z=0.14600000
      -8: X=0.27500000 Y=0.65000000 Z=0.85400000
      -8: X=0.40000000 Y=0.97500000 Z=0.39600000
      -8: X=0.10000000 Y=0.52500000 Z=0.10400000
F          NPT=  781  R0=.000100000 RMT=   2.00000   Z:   9.00000
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000