P   LATTICE,NONEQUIV.ATOMS   6   62 Pnma                                       
MODE OF CALC=RELA unit=bohr                                                    
 16.807224 20.512977 17.156824 90.000000 90.000000 90.000000                   
ATOM  -1: X=0.06120000 Y=0.04940000 Z=0.30420000
          MULT= 8          ISPLIT= 8
      -1: X=0.93880000 Y=0.95060000 Z=0.69580000
      -1: X=0.56120000 Y=0.04940000 Z=0.19580000
      -1: X=0.43880000 Y=0.95060000 Z=0.80420000
      -1: X=0.43880000 Y=0.54940000 Z=0.80420000
      -1: X=0.56120000 Y=0.45060000 Z=0.19580000
      -1: X=0.93880000 Y=0.54940000 Z=0.69580000
      -1: X=0.06120000 Y=0.45060000 Z=0.30420000
Tl         NPT=  781  R0=.000005000 RMT= 2.50000     Z:  81.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -2: X=0.38370000 Y=0.25000000 Z=0.60940000
          MULT= 4          ISPLIT= 8
      -2: X=0.61630000 Y=0.75000000 Z=0.39060000
      -2: X=0.88370000 Y=0.25000000 Z=0.89060000
      -2: X=0.11630000 Y=0.75000000 Z=0.10940000
Tl         NPT=  781  R0=.000005000 RMT= 2.50000     Z:  81.00000              
LOCAL ROT MATRIX:    0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
                     1.0000000 0.0000000 0.0000000
ATOM  -3: X=0.28070000 Y=0.25000000 Z=0.02560000
          MULT= 4          ISPLIT= 8
      -3: X=0.71930000 Y=0.75000000 Z=0.97440000
      -3: X=0.78070000 Y=0.25000000 Z=0.47440000
      -3: X=0.21930000 Y=0.75000000 Z=0.52560000
As         NPT=  781  R0=.000050000 RMT= 2.18        Z:  33.00000              
LOCAL ROT MATRIX:    0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
                     1.0000000 0.0000000 0.0000000
ATOM  -4: X=0.30600000 Y=0.25000000 Z=0.26620000
          MULT= 4          ISPLIT= 8
      -4: X=0.69400000 Y=0.75000000 Z=0.73380000
      -4: X=0.80600000 Y=0.25000000 Z=0.23380000
      -4: X=0.19400000 Y=0.75000000 Z=0.76620000
S          NPT=  781  R0=.000100000 RMT= 1.88        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  -5: X=0.00400000 Y=0.25000000 Z=0.56800000
          MULT= 4          ISPLIT= 8
      -5: X=0.99600000 Y=0.75000000 Z=0.43200000
      -5: X=0.50400000 Y=0.25000000 Z=0.93200000
      -5: X=0.49600000 Y=0.75000000 Z=0.06800000
S          NPT=  781  R0=.000100000 RMT= 1.88        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  -6: X=0.34430000 Y=0.58690000 Z=0.46460000
          MULT= 8          ISPLIT= 8
      -6: X=0.65570000 Y=0.41310000 Z=0.53540000
      -6: X=0.84430000 Y=0.58690000 Z=0.03540000
      -6: X=0.15570000 Y=0.41310000 Z=0.96460000
      -6: X=0.15570000 Y=0.08690000 Z=0.96460000
      -6: X=0.84430000 Y=0.91310000 Z=0.03540000
      -6: X=0.65570000 Y=0.08690000 Z=0.53540000
      -6: X=0.34430000 Y=0.91310000 Z=0.46460000
S          NPT=  781  R0=.000100000 RMT= 1.88        Z:  16.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000