P   LATTICE,NONEQUIV.ATOMS   8   62 Pnma                                       
MODE OF CALC=RELA unit=bohr                                                    
 20.087789 17.931611 21.057218 90.000000 90.000000 90.000000                   
ATOM  -1: X=0.22500000 Y=0.53610000 Z=0.17550000
          MULT= 8          ISPLIT= 8
      -1: X=0.77500000 Y=0.46390000 Z=0.82450000
      -1: X=0.72500000 Y=0.53610000 Z=0.32450000
      -1: X=0.27500000 Y=0.46390000 Z=0.67550000
      -1: X=0.27500000 Y=0.03610000 Z=0.67550000
      -1: X=0.72500000 Y=0.96390000 Z=0.32450000
      -1: X=0.77500000 Y=0.03610000 Z=0.82450000
      -1: X=0.22500000 Y=0.96390000 Z=0.17550000
Sb         NPT=  781  R0=.000010000 RMT= 2.50000     Z:  51.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -2: X=0.47270000 Y=0.25000000 Z=0.05460000
          MULT= 4          ISPLIT= 8
      -2: X=0.52730000 Y=0.75000000 Z=0.94540000
      -2: X=0.97270000 Y=0.25000000 Z=0.44540000
      -2: X=0.02730000 Y=0.75000000 Z=0.55460000
Sb         NPT=  781  R0=.000010000 RMT= 2.50000     Z:  51.00000              
LOCAL ROT MATRIX:    0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
                     1.0000000 0.0000000 0.0000000
ATOM  -3: X=0.04780000 Y=0.25000000 Z=0.00890000
          MULT= 4          ISPLIT= 8
      -3: X=0.95220000 Y=0.75000000 Z=0.99110000
      -3: X=0.54780000 Y=0.25000000 Z=0.49110000
      -3: X=0.45220000 Y=0.75000000 Z=0.50890000
Sb         NPT=  781  R0=.000010000 RMT= 2.50000     Z:  51.00000              
LOCAL ROT MATRIX:    0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
                     1.0000000 0.0000000 0.0000000
ATOM  -4: X=0.01050000 Y=0.05380000 Z=0.15330000
          MULT= 8          ISPLIT= 8
      -4: X=0.98950000 Y=0.94620000 Z=0.84670000
      -4: X=0.51050000 Y=0.05380000 Z=0.34670000
      -4: X=0.48950000 Y=0.94620000 Z=0.65330000
      -4: X=0.48950000 Y=0.55380000 Z=0.65330000
      -4: X=0.51050000 Y=0.44620000 Z=0.34670000
      -4: X=0.98950000 Y=0.55380000 Z=0.84670000
      -4: X=0.01050000 Y=0.44620000 Z=0.15330000
S          NPT=  781  R0=.000100000 RMT= 2.07        Z:  16.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -5: X=0.17870000 Y=0.55090000 Z=0.48940000
          MULT= 8          ISPLIT= 8
      -5: X=0.82130000 Y=0.44910000 Z=0.51060000
      -5: X=0.67870000 Y=0.55090000 Z=0.01060000
      -5: X=0.32130000 Y=0.44910000 Z=0.98940000
      -5: X=0.32130000 Y=0.05090000 Z=0.98940000
      -5: X=0.67870000 Y=0.94910000 Z=0.01060000
      -5: X=0.82130000 Y=0.05090000 Z=0.51060000
      -5: X=0.17870000 Y=0.94910000 Z=0.48940000
S          NPT=  781  R0=.000100000 RMT= 2.07        Z:  16.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -6: X=0.31870000 Y=0.25000000 Z=0.53900000
          MULT= 4          ISPLIT= 8
      -6: X=0.68130000 Y=0.75000000 Z=0.46100000
      -6: X=0.81870000 Y=0.25000000 Z=0.96100000
      -6: X=0.18130000 Y=0.75000000 Z=0.03900000
S          NPT=  781  R0=.000100000 RMT= 2.07        Z:  16.00000              
LOCAL ROT MATRIX:    0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
                     1.0000000 0.0000000 0.0000000
ATOM  -7: X=0.01710000 Y=0.25000000 Z=0.66670000
          MULT= 4          ISPLIT= 8
      -7: X=0.98290000 Y=0.75000000 Z=0.33330000
      -7: X=0.51710000 Y=0.25000000 Z=0.83330000
      -7: X=0.48290000 Y=0.75000000 Z=0.16670000
Cl         NPT=  781  R0=.000100000 RMT= 2.18        Z:  17.00000              
LOCAL ROT MATRIX:    0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
                     1.0000000 0.0000000 0.0000000
ATOM  -8: X=0.27440000 Y=0.25000000 Z=0.24080000
          MULT= 4          ISPLIT= 8
      -8: X=0.72560000 Y=0.75000000 Z=0.75920000
      -8: X=0.77440000 Y=0.25000000 Z=0.25920000
      -8: X=0.22560000 Y=0.75000000 Z=0.74080000
Cl         NPT=  781  R0=.000100000 RMT= 2.18        Z:  17.00000              
LOCAL ROT MATRIX:    0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
                     1.0000000 0.0000000 0.0000000