B   LATTICE,NONEQUIV.ATOMS  11  121 I-42m                                      
MODE OF CALC=RELA unit=bohr                                                    
 27.374006 27.374006 25.606923 90.000000 90.000000 90.000000                   
ATOM  -1: X=0.12531000 Y=0.36680000 Z=0.41535000
          MULT= 8          ISPLIT= 8
      -1: X=0.36680000 Y=0.87469000 Z=0.58465000
      -1: X=0.12531000 Y=0.63320000 Z=0.58465000
      -1: X=0.87469000 Y=0.63320000 Z=0.41535000
      -1: X=0.63320000 Y=0.87469000 Z=0.41535000
      -1: X=0.63320000 Y=0.12531000 Z=0.58465000
      -1: X=0.87469000 Y=0.36680000 Z=0.58465000
      -1: X=0.36680000 Y=0.12531000 Z=0.41535000
Ba         NPT=  781  R0=.000010000 RMT= 2.50000     Z:  56.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -2: X=0.33236000 Y=0.33236000 Z=0.17512000
          MULT= 4          ISPLIT= 8
      -2: X=0.33236000 Y=0.66764000 Z=0.82488000
      -2: X=0.66764000 Y=0.66764000 Z=0.17512000
      -2: X=0.66764000 Y=0.33236000 Z=0.82488000
Ba         NPT=  781  R0=.000010000 RMT= 2.50000     Z:  56.00000              
LOCAL ROT MATRIX:    0.0000000-0.7071068-0.7071068
                     0.0000000-0.7071068 0.7071068
                    -1.0000000 0.0000000 0.0000000
ATOM  -3: X=0.00000000 Y=0.00000000 Z=0.00000000
          MULT= 1          ISPLIT=-2
Ba         NPT=  781  R0=.000010000 RMT= 2.50000     Z:  56.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -4: X=0.08448000 Y=0.08448000 Z=0.39991000
          MULT= 4          ISPLIT= 8
      -4: X=0.08448000 Y=0.91552000 Z=0.60009000
      -4: X=0.91552000 Y=0.91552000 Z=0.39991000
      -4: X=0.91552000 Y=0.08448000 Z=0.60009000
Si         NPT=  781  R0=.000100000 RMT= 1.93        Z:  14.00000              
LOCAL ROT MATRIX:    0.0000000-0.7071068-0.7071068
                     0.0000000-0.7071068 0.7071068
                    -1.0000000 0.0000000 0.0000000
ATOM  -5: X=0.00000000 Y=0.50000000 Z=0.25000000
          MULT= 2          ISPLIT=-2
      -5: X=0.00000000 Y=0.50000000 Z=0.75000000
Si         NPT=  781  R0=.000100000 RMT= 1.93        Z:  14.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -6: X=0.04959000 Y=0.22779000 Z=0.16576000
          MULT= 8          ISPLIT= 8
      -6: X=0.22779000 Y=0.95041000 Z=0.83424000
      -6: X=0.04959000 Y=0.77221000 Z=0.83424000
      -6: X=0.95041000 Y=0.77221000 Z=0.16576000
      -6: X=0.77221000 Y=0.95041000 Z=0.16576000
      -6: X=0.77221000 Y=0.04959000 Z=0.83424000
      -6: X=0.95041000 Y=0.22779000 Z=0.83424000
      -6: X=0.22779000 Y=0.04959000 Z=0.16576000
Sn         NPT=  781  R0=.000010000 RMT= 2.50000     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  -7: X=0.10207000 Y=0.40761000 Z=0.15578000
          MULT= 8          ISPLIT= 8
      -7: X=0.40761000 Y=0.89793000 Z=0.84422000
      -7: X=0.10207000 Y=0.59239000 Z=0.84422000
      -7: X=0.89793000 Y=0.59239000 Z=0.15578000
      -7: X=0.59239000 Y=0.89793000 Z=0.15578000
      -7: X=0.59239000 Y=0.10207000 Z=0.84422000
      -7: X=0.89793000 Y=0.40761000 Z=0.84422000
      -7: X=0.40761000 Y=0.10207000 Z=0.15578000
As         NPT=  781  R0=.000050000 RMT= 2.48        Z:  33.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -8: X=0.18681000 Y=0.00000000 Z=0.50000000
          MULT= 4          ISPLIT= 8
      -8: X=0.00000000 Y=0.81319000 Z=0.50000000
      -8: X=0.81319000 Y=0.00000000 Z=0.50000000
      -8: X=0.00000000 Y=0.18681000 Z=0.50000000
As         NPT=  781  R0=.000050000 RMT= 2.48        Z:  33.00000              
LOCAL ROT MATRIX:    0.0000000 0.0000000 1.0000000
                     1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
ATOM  -9: X=0.17912000 Y=0.17912000 Z=0.30085000
          MULT= 4          ISPLIT= 8
      -9: X=0.17912000 Y=0.82088000 Z=0.69915000
      -9: X=0.82088000 Y=0.82088000 Z=0.30085000
      -9: X=0.82088000 Y=0.17912000 Z=0.69915000
As         NPT=  781  R0=.000050000 RMT= 2.48        Z:  33.00000              
LOCAL ROT MATRIX:    0.0000000-0.7071068-0.7071068
                     0.0000000-0.7071068 0.7071068
                    -1.0000000 0.0000000 0.0000000
ATOM -10: X=0.16915000 Y=0.16915000 Z=0.02468000
          MULT= 4          ISPLIT= 8
     -10: X=0.16915000 Y=0.83085000 Z=0.97532000
     -10: X=0.83085000 Y=0.83085000 Z=0.02468000
     -10: X=0.83085000 Y=0.16915000 Z=0.97532000
As         NPT=  781  R0=.000050000 RMT= 2.48        Z:  33.00000              
LOCAL ROT MATRIX:    0.0000000-0.7071068-0.7071068
                     0.0000000-0.7071068 0.7071068
                    -1.0000000 0.0000000 0.0000000
ATOM -11: X=0.00000000 Y=0.00000000 Z=0.28258000
          MULT= 2          ISPLIT= 8
     -11: X=0.00000000 Y=0.00000000 Z=0.71742000
As         NPT=  781  R0=.000050000 RMT= 2.48        Z:  33.00000              
LOCAL ROT MATRIX:    0.7071068 0.7071068 0.0000000
                    -0.7071068 0.7071068 0.0000000
                     0.0000000 0.0000000 1.0000000