B   LATTICE,NONEQUIV.ATOMS   7   88 I41/a                                      
MODE OF CALC=RELA unit=bohr                                                    
  9.703744  9.703744 64.027701 90.000000 90.000000 90.000000                   
ATOM  -1: X=0.00000000 Y=0.25000000 Z=0.62500000
          MULT= 2          ISPLIT=-2
      -1: X=0.00000000 Y=0.75000000 Z=0.37500000
Y          NPT=  781  R0=.000010000 RMT= 2.30        Z:  39.00000              
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
As         NPT=  781  R0=.000050000 RMT= 1.69        Z:  33.00000              
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=0.25000000 Z=0.45321000
          MULT= 4          ISPLIT= 8
      -3: X=0.00000000 Y=0.75000000 Z=0.54679000
      -3: X=0.00000000 Y=0.75000000 Z=0.20321000
      -3: X=0.50000000 Y=0.75000000 Z=0.29679000
W          NPT=  781  R0=.000005000 RMT= 1.79        Z:  74.00000              
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=0.29167000
          MULT= 4          ISPLIT= 8
      -4: X=0.00000000 Y=0.75000000 Z=0.70833000
      -4: X=0.00000000 Y=0.75000000 Z=0.04167000
      -4: X=0.50000000 Y=0.75000000 Z=0.45833000
Ca         NPT=  781  R0=.000050000 RMT= 2.19        Z:  20.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -5: X=0.25630000 Y=0.11470000 Z=0.01600000
          MULT= 8          ISPLIT= 8
      -5: X=0.74370000 Y=0.88530000 Z=0.98400000
      -5: X=0.13530000 Y=0.00630000 Z=0.76600000
      -5: X=0.36470000 Y=0.49370000 Z=0.73400000
      -5: X=0.74370000 Y=0.38530000 Z=0.01600000
      -5: X=0.25630000 Y=0.61470000 Z=0.98400000
      -5: X=0.36470000 Y=0.99370000 Z=0.26600000
      -5: X=0.13530000 Y=0.50630000 Z=0.23400000
O          NPT=  781  R0=.000100000 RMT= 1.52        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=0.34410000 Y=0.52160000 Z=0.07050000
          MULT= 8          ISPLIT= 8
      -6: X=0.65590000 Y=0.47840000 Z=0.92950000
      -6: X=0.72840000 Y=0.09410000 Z=0.82050000
      -6: X=0.77160000 Y=0.40590000 Z=0.67950000
      -6: X=0.65590000 Y=0.97840000 Z=0.07050000
      -6: X=0.34410000 Y=0.02160000 Z=0.92950000
      -6: X=0.77160000 Y=0.90590000 Z=0.32050000
      -6: X=0.72840000 Y=0.59410000 Z=0.17950000
O          NPT=  781  R0=.000100000 RMT= 1.52        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=0.17800000 Y=0.03400000 Z=0.09770000
          MULT= 8          ISPLIT= 8
      -7: X=0.82200000 Y=0.96600000 Z=0.90230000
      -7: X=0.21600000 Y=0.92800000 Z=0.84770000
      -7: X=0.28400000 Y=0.57200000 Z=0.65230000
      -7: X=0.82200000 Y=0.46600000 Z=0.09770000
      -7: X=0.17800000 Y=0.53400000 Z=0.90230000
      -7: X=0.28400000 Y=0.07200000 Z=0.34770000
      -7: X=0.21600000 Y=0.42800000 Z=0.15230000
O          NPT=  781  R0=.000100000 RMT= 1.52        Z:   8.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000