B   LATTICE,NONEQUIV.ATOMS   7   88 I41/a   
MODE OF CALC=RELA unit=bohr
 21.093690 21.093690 23.205648 90.000000 90.000000 90.000000
ATOM  -1: X=0.17540000 Y=0.16170000 Z=0.37630000
          MULT= 8          ISPLIT=15
      -1: X=0.82460000 Y=0.83830000 Z=0.62370000
      -1: X=0.08830000 Y=0.92540000 Z=0.12630000
      -1: X=0.41170000 Y=0.57460000 Z=0.37370000
      -1: X=0.82460000 Y=0.33830000 Z=0.37630000
      -1: X=0.17540000 Y=0.66170000 Z=0.62370000
      -1: X=0.41170000 Y=0.07460000 Z=0.62630000
      -1: X=0.08830000 Y=0.42540000 Z=0.87370000
Mo         NPT=  781  R0=.000010000 RMT=   2.00000   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=15
      -2: X=0.00000000 Y=0.75000000 Z=0.87500000
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  -3: X=0.39000000 Y=0.02400000 Z=0.15600000
          MULT= 8          ISPLIT=15
      -3: X=0.61000000 Y=0.97600000 Z=0.84400000
      -3: X=0.22600000 Y=0.14000000 Z=0.90600000
      -3: X=0.27400000 Y=0.36000000 Z=0.59400000
      -3: X=0.61000000 Y=0.47600000 Z=0.15600000
      -3: X=0.39000000 Y=0.52400000 Z=0.84400000
      -3: X=0.27400000 Y=0.86000000 Z=0.40600000
      -3: X=0.22600000 Y=0.64000000 Z=0.09400000
Na         NPT=  781  R0=.000100000 RMT=   2.00000   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=0.08400000 Y=0.06500000 Z=0.05800000
          MULT= 8          ISPLIT=15
      -4: X=0.91600000 Y=0.93500000 Z=0.94200000
      -4: X=0.18500000 Y=0.83400000 Z=0.80800000
      -4: X=0.31500000 Y=0.66600000 Z=0.69200000
      -4: X=0.91600000 Y=0.43500000 Z=0.05800000
      -4: X=0.08400000 Y=0.56500000 Z=0.94200000
      -4: X=0.31500000 Y=0.16600000 Z=0.30800000
      -4: X=0.18500000 Y=0.33400000 Z=0.19200000
O          NPT=  781  R0=.000100000 RMT=   2.00000   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=0.35900000 Y=0.21400000 Z=0.04600000
          MULT= 8          ISPLIT=15
      -5: X=0.64100000 Y=0.78600000 Z=0.95400000
      -5: X=0.03600000 Y=0.10900000 Z=0.79600000
      -5: X=0.46400000 Y=0.39100000 Z=0.70400000
      -5: X=0.64100000 Y=0.28600000 Z=0.04600000
      -5: X=0.35900000 Y=0.71400000 Z=0.95400000
      -5: X=0.46400000 Y=0.89100000 Z=0.29600000
      -5: X=0.03600000 Y=0.60900000 Z=0.20400000
O          NPT=  781  R0=.000100000 RMT=   2.00000   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=0.06400000 Y=0.12900000 Z=0.28100000
          MULT= 8          ISPLIT=15
      -6: X=0.93600000 Y=0.87100000 Z=0.71900000
      -6: X=0.12100000 Y=0.81400000 Z=0.03100000
      -6: X=0.37900000 Y=0.68600000 Z=0.46900000
      -6: X=0.93600000 Y=0.37100000 Z=0.28100000
      -6: X=0.06400000 Y=0.62900000 Z=0.71900000
      -6: X=0.37900000 Y=0.18600000 Z=0.53100000
      -6: X=0.12100000 Y=0.31400000 Z=0.96900000
O          NPT=  781  R0=.000100000 RMT=   2.00000   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=0.16100000 Y=0.03600000 Z=0.46800000
          MULT= 8          ISPLIT=15
      -7: X=0.83900000 Y=0.96400000 Z=0.53200000
      -7: X=0.21400000 Y=0.91100000 Z=0.21800000
      -7: X=0.28600000 Y=0.58900000 Z=0.28200000
      -7: X=0.83900000 Y=0.46400000 Z=0.46800000
      -7: X=0.16100000 Y=0.53600000 Z=0.53200000
      -7: X=0.28600000 Y=0.08900000 Z=0.71800000
      -7: X=0.21400000 Y=0.41100000 Z=0.78200000
O          NPT=  781  R0=.000100000 RMT=   2.00000   Z:   8.00000
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000