P   LATTICE,NONEQUIV.ATOMS   3  205 Pa-3                                       
MODE OF CALC=RELA unit=bohr                                                    
 16.848798 16.848798 16.848798 90.000000 90.000000 90.000000                   
ATOM  -1: X=0.09700000 Y=0.09700000 Z=0.09700000
          MULT= 8          ISPLIT= 4
      -1: X=0.90300000 Y=0.90300000 Z=0.90300000
      -1: X=0.40300000 Y=0.90300000 Z=0.59700000
      -1: X=0.59700000 Y=0.09700000 Z=0.40300000
      -1: X=0.59700000 Y=0.40300000 Z=0.90300000
      -1: X=0.40300000 Y=0.59700000 Z=0.09700000
      -1: X=0.90300000 Y=0.59700000 Z=0.40300000
      -1: X=0.09700000 Y=0.40300000 Z=0.59700000
Na         NPT=  781  R0=.000100000 RMT= 2.50000     Z:  11.00000              
LOCAL ROT MATRIX:    0.7071068 0.4082483 0.5773503
                    -0.7071068 0.4082483 0.5773503
                     0.0000000-0.8164966 0.5773503
ATOM  -2: X=0.13350000 Y=0.40720000 Z=0.22650000
          MULT=24          ISPLIT= 8
      -2: X=0.86650000 Y=0.59280000 Z=0.77350000
      -2: X=0.36650000 Y=0.59280000 Z=0.72650000
      -2: X=0.63350000 Y=0.40720000 Z=0.27350000
      -2: X=0.63350000 Y=0.09280000 Z=0.77350000
      -2: X=0.36650000 Y=0.90720000 Z=0.22650000
      -2: X=0.22650000 Y=0.13350000 Z=0.40720000
      -2: X=0.77350000 Y=0.86650000 Z=0.59280000
      -2: X=0.86650000 Y=0.90720000 Z=0.27350000
      -2: X=0.13350000 Y=0.09280000 Z=0.72650000
      -2: X=0.27350000 Y=0.86650000 Z=0.90720000
      -2: X=0.72650000 Y=0.13350000 Z=0.09280000
      -2: X=0.72650000 Y=0.36650000 Z=0.59280000
      -2: X=0.27350000 Y=0.63350000 Z=0.40720000
      -2: X=0.77350000 Y=0.63350000 Z=0.09280000
      -2: X=0.22650000 Y=0.36650000 Z=0.90720000
      -2: X=0.40720000 Y=0.22650000 Z=0.13350000
      -2: X=0.59280000 Y=0.77350000 Z=0.86650000
      -2: X=0.09280000 Y=0.77350000 Z=0.63350000
      -2: X=0.90720000 Y=0.22650000 Z=0.36650000
      -2: X=0.90720000 Y=0.27350000 Z=0.86650000
      -2: X=0.09280000 Y=0.72650000 Z=0.13350000
      -2: X=0.59280000 Y=0.72650000 Z=0.36650000
      -2: X=0.40720000 Y=0.27350000 Z=0.63350000
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  -3: X=0.38100000 Y=0.38100000 Z=0.38100000
          MULT= 8          ISPLIT= 4
      -3: X=0.61900000 Y=0.61900000 Z=0.61900000
      -3: X=0.11900000 Y=0.61900000 Z=0.88100000
      -3: X=0.88100000 Y=0.38100000 Z=0.11900000
      -3: X=0.88100000 Y=0.11900000 Z=0.61900000
      -3: X=0.11900000 Y=0.88100000 Z=0.38100000
      -3: X=0.61900000 Y=0.88100000 Z=0.11900000
      -3: X=0.38100000 Y=0.11900000 Z=0.88100000
Si         NPT=  781  R0=.000100000 RMT= 1.90        Z:  14.00000              
LOCAL ROT MATRIX:    0.7071068 0.4082483 0.5773503
                    -0.7071068 0.4082483 0.5773503
                     0.0000000-0.8164966 0.5773503