P   LATTICE,NONEQUIV.ATOMS   5   62 Pnma    
MODE OF CALC=RELA unit=bohr
 21.864131  8.069131 21.429494 90.000000 90.000000 90.000000
ATOM  -1: X=0.01700000 Y=0.25000000 Z=0.68700000
          MULT= 4          ISPLIT=15
      -1: X=0.98300000 Y=0.75000000 Z=0.31300000
      -1: X=0.51700000 Y=0.25000000 Z=0.81300000
      -1: X=0.48300000 Y=0.75000000 Z=0.18700000
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  -2: X=0.30300000 Y=0.25000000 Z=0.49900000
          MULT= 4          ISPLIT=15
      -2: X=0.69700000 Y=0.75000000 Z=0.50100000
      -2: X=0.80300000 Y=0.25000000 Z=0.00100000
      -2: X=0.19700000 Y=0.75000000 Z=0.99900000
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=0.04500000 Y=0.25000000 Z=0.12400000
          MULT= 4          ISPLIT=15
      -3: X=0.95500000 Y=0.75000000 Z=0.87600000
      -3: X=0.54500000 Y=0.25000000 Z=0.37600000
      -3: X=0.45500000 Y=0.75000000 Z=0.62400000
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=0.38100000 Y=0.25000000 Z=0.05800000
          MULT= 4          ISPLIT=15
      -4: X=0.61900000 Y=0.75000000 Z=0.94200000
      -4: X=0.88100000 Y=0.25000000 Z=0.44200000
      -4: X=0.11900000 Y=0.75000000 Z=0.55800000
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=0.22500000 Y=0.25000000 Z=0.79800000
          MULT= 4          ISPLIT=15
      -5: X=0.77500000 Y=0.75000000 Z=0.20200000
      -5: X=0.72500000 Y=0.25000000 Z=0.70200000
      -5: X=0.27500000 Y=0.75000000 Z=0.29800000
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