P   LATTICE,NONEQUIV.ATOMS   6  127 P4/mbm                                     
MODE OF CALC=RELA unit=bohr                                                    
 22.382294 22.382294  8.100311 90.000000 90.000000 90.000000                   
ATOM  -1: X=0.63520000 Y=0.13520000 Z=0.50000000
          MULT= 4          ISPLIT= 8
      -1: X=0.36480000 Y=0.86480000 Z=0.50000000
      -1: X=0.86480000 Y=0.63520000 Z=0.50000000
      -1: X=0.13520000 Y=0.36480000 Z=0.50000000
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  -2: X=0.17280000 Y=0.07890000 Z=0.00000000
          MULT= 8          ISPLIT= 8
      -2: X=0.82720000 Y=0.92110000 Z=0.00000000
      -2: X=0.92110000 Y=0.17280000 Z=0.00000000
      -2: X=0.07890000 Y=0.82720000 Z=0.00000000
      -2: X=0.32720000 Y=0.57890000 Z=0.00000000
      -2: X=0.67280000 Y=0.42110000 Z=0.00000000
      -2: X=0.42110000 Y=0.32720000 Z=0.00000000
      -2: X=0.57890000 Y=0.67280000 Z=0.00000000
Hg         NPT=  781  R0=.000005000 RMT= 2.09        Z:  80.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -3: X=0.00000000 Y=0.50000000 Z=0.00000000
          MULT= 2          ISPLIT= 8
      -3: X=0.50000000 Y=0.00000000 Z=0.00000000
Cl         NPT=  781  R0=.000100000 RMT= 2.50000     Z:  17.00000              
LOCAL ROT MATRIX:    0.7071068 0.7071068 0.0000000
                    -0.7071068 0.7071068 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -4: X=0.17300000 Y=0.67300000 Z=0.50000000
          MULT= 4          ISPLIT= 8
      -4: X=0.82700000 Y=0.32700000 Z=0.50000000
      -4: X=0.32700000 Y=0.17300000 Z=0.50000000
      -4: X=0.67300000 Y=0.82700000 Z=0.50000000
Cl         NPT=  781  R0=.000100000 RMT= 2.50000     Z:  17.00000              
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=0.00000000 Z=0.50000000
          MULT= 2          ISPLIT=-2
      -5: X=0.50000000 Y=0.50000000 Z=0.50000000
Cl         NPT=  781  R0=.000100000 RMT= 2.50000     Z:  17.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -6: X=0.08900000 Y=0.22800000 Z=0.00000000
          MULT= 8          ISPLIT= 8
      -6: X=0.91100000 Y=0.77200000 Z=0.00000000
      -6: X=0.77200000 Y=0.08900000 Z=0.00000000
      -6: X=0.22800000 Y=0.91100000 Z=0.00000000
      -6: X=0.41100000 Y=0.72800000 Z=0.00000000
      -6: X=0.58900000 Y=0.27200000 Z=0.00000000
      -6: X=0.27200000 Y=0.41100000 Z=0.00000000
      -6: X=0.72800000 Y=0.58900000 Z=0.00000000
O          NPT=  781  R0=.000100000 RMT= 1.71        Z:   8.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000