P   LATTICE,NONEQUIV.ATOMS   6   51 Pmma    
MODE OF CALC=RELA unit=bohr
 18.451286  7.878268 22.873245 90.000000 90.000000 90.000000
ATOM  -1: X=0.25000000 Y=0.00000000 Z=0.74290000
          MULT= 2          ISPLIT=15
      -1: X=0.75000000 Y=0.00000000 Z=0.25710000
Ca         NPT=  781  R0=.000050000 RMT=   2.00000   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  -2: X=0.25000000 Y=0.50000000 Z=0.24310000
          MULT= 2          ISPLIT=15
      -2: X=0.75000000 Y=0.50000000 Z=0.75690000
Th         NPT=  781  R0=.000005000 RMT=   2.00000   Z:  90.00000
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -3: X=0.25000000 Y=0.00000000 Z=0.07480000
          MULT= 2          ISPLIT=15
      -3: X=0.75000000 Y=0.00000000 Z=0.92520000
Br         NPT=  781  R0=.000050000 RMT=   2.00000   Z:  35.00000
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -4: X=0.25000000 Y=0.50000000 Z=0.55990000
          MULT= 2          ISPLIT=15
      -4: X=0.75000000 Y=0.50000000 Z=0.44010000
Br         NPT=  781  R0=.000050000 RMT=   2.00000   Z:  35.00000
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -5: X=0.55890000 Y=0.50000000 Z=0.13960000
          MULT= 4          ISPLIT=15
      -5: X=0.44110000 Y=0.50000000 Z=0.86040000
      -5: X=0.05890000 Y=0.50000000 Z=0.86040000
      -5: X=0.94110000 Y=0.50000000 Z=0.13960000
Br         NPT=  781  R0=.000050000 RMT=   2.00000   Z:  35.00000
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -6: X=0.06210000 Y=0.00000000 Z=0.33480000
          MULT= 4          ISPLIT=15
      -6: X=0.93790000 Y=0.00000000 Z=0.66520000
      -6: X=0.56210000 Y=0.00000000 Z=0.66520000
      -6: X=0.43790000 Y=0.00000000 Z=0.33480000
Br         NPT=  781  R0=.000050000 RMT=   2.00000   Z:  35.00000
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000