P   LATTICE,NONEQUIV.ATOMS   6   85 P4/n    
MODE OF CALC=RELA unit=bohr
 20.220070 20.220070 12.472192 90.000000 90.000000 90.000000
ATOM  -1: X=0.09201000 Y=0.59602000 Z=0.25023000
          MULT= 8          ISPLIT=15
      -1: X=0.90799000 Y=0.40398000 Z=0.74977000
      -1: X=0.90398000 Y=0.09201000 Z=0.25023000
      -1: X=0.09602000 Y=0.90799000 Z=0.74977000
      -1: X=0.40799000 Y=0.90398000 Z=0.25023000
      -1: X=0.59201000 Y=0.09602000 Z=0.74977000
      -1: X=0.59602000 Y=0.40799000 Z=0.25023000
      -1: X=0.40398000 Y=0.59201000 Z=0.74977000
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  -2: X=0.25000000 Y=0.25000000 Z=0.35809000
          MULT= 2          ISPLIT=15
      -2: X=0.75000000 Y=0.75000000 Z=0.64191000
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=0.04123000 Y=0.16188000 Z=0.61300000
          MULT= 8          ISPLIT=15
      -3: X=0.95877000 Y=0.83812000 Z=0.38700000
      -3: X=0.33812000 Y=0.04123000 Z=0.61300000
      -3: X=0.66188000 Y=0.95877000 Z=0.38700000
      -3: X=0.45877000 Y=0.33812000 Z=0.61300000
      -3: X=0.54123000 Y=0.66188000 Z=0.38700000
      -3: X=0.16188000 Y=0.45877000 Z=0.61300000
      -3: X=0.83812000 Y=0.54123000 Z=0.38700000
Se         NPT=  781  R0=.000050000 RMT=   2.00000   Z:  34.00000
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -4: X=0.16145000 Y=0.03958000 Z=0.11912000
          MULT= 8          ISPLIT=15
      -4: X=0.83855000 Y=0.96042000 Z=0.88088000
      -4: X=0.46042000 Y=0.16145000 Z=0.11912000
      -4: X=0.53958000 Y=0.83855000 Z=0.88088000
      -4: X=0.33855000 Y=0.46042000 Z=0.11912000
      -4: X=0.66145000 Y=0.53958000 Z=0.88088000
      -4: X=0.03958000 Y=0.33855000 Z=0.11912000
      -4: X=0.96042000 Y=0.66145000 Z=0.88088000
Se         NPT=  781  R0=.000050000 RMT=   2.00000   Z:  34.00000
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -5: X=0.25000000 Y=0.75000000 Z=0.50000000
          MULT= 2          ISPLIT=15
      -5: X=0.75000000 Y=0.25000000 Z=0.50000000
Se         NPT=  781  R0=.000050000 RMT=   2.00000   Z:  34.00000
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -6: X=0.25000000 Y=0.75000000 Z=0.00000000
          MULT= 2          ISPLIT=15
      -6: X=0.75000000 Y=0.25000000 Z=0.00000000
Se         NPT=  781  R0=.000050000 RMT=   2.00000   Z:  34.00000
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000