P   LATTICE,NONEQUIV.ATOMS   3   61 Pbca                                       
MODE OF CALC=RELA unit=bohr                                                    
 13.035331 13.248870 22.247746 90.000000 90.000000 90.000000                   
ATOM  -1: X=0.01177000 Y=0.39185000 Z=0.11650000
          MULT= 8          ISPLIT= 8
      -1: X=0.98823000 Y=0.60815000 Z=0.88350000
      -1: X=0.51177000 Y=0.39185000 Z=0.38350000
      -1: X=0.48823000 Y=0.60815000 Z=0.61650000
      -1: X=0.48823000 Y=0.89185000 Z=0.11650000
      -1: X=0.51177000 Y=0.10815000 Z=0.88350000
      -1: X=0.98823000 Y=0.89185000 Z=0.38350000
      -1: X=0.01177000 Y=0.10815000 Z=0.61650000
Au         NPT=  781  R0=.000005000 RMT= 2.50000     Z:  79.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -2: X=0.14742000 Y=0.25116000 Z=0.41063000
          MULT= 8          ISPLIT= 8
      -2: X=0.85258000 Y=0.74884000 Z=0.58937000
      -2: X=0.64742000 Y=0.25116000 Z=0.08937000
      -2: X=0.35258000 Y=0.74884000 Z=0.91063000
      -2: X=0.35258000 Y=0.75116000 Z=0.41063000
      -2: X=0.64742000 Y=0.24884000 Z=0.58937000
      -2: X=0.85258000 Y=0.75116000 Z=0.08937000
      -2: X=0.14742000 Y=0.24884000 Z=0.91063000
Sn         NPT=  781  R0=.000010000 RMT= 2.49        Z:  50.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -3: X=0.12914000 Y=0.02783000 Z=0.17234000
          MULT= 8          ISPLIT= 8
      -3: X=0.87086000 Y=0.97217000 Z=0.82766000
      -3: X=0.62914000 Y=0.02783000 Z=0.32766000
      -3: X=0.37086000 Y=0.97217000 Z=0.67234000
      -3: X=0.37086000 Y=0.52783000 Z=0.17234000
      -3: X=0.62914000 Y=0.47217000 Z=0.82766000
      -3: X=0.87086000 Y=0.52783000 Z=0.32766000
      -3: X=0.12914000 Y=0.47217000 Z=0.67234000
Sn         NPT=  781  R0=.000010000 RMT= 2.49        Z:  50.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000