P   LATTICE,NONEQUIV.ATOMS   4  136 P42/mnm                                    
MODE OF CALC=RELA unit=bohr                                                    
 20.018436 20.018436  9.749853 90.000000 90.000000 90.000000                   
ATOM  -1: X=0.02890000 Y=0.64120000 Z=0.00000000
          MULT= 8          ISPLIT= 8
      -1: X=0.97110000 Y=0.35880000 Z=0.00000000
      -1: X=0.85880000 Y=0.52890000 Z=0.50000000
      -1: X=0.14120000 Y=0.47110000 Z=0.50000000
      -1: X=0.47110000 Y=0.14120000 Z=0.50000000
      -1: X=0.52890000 Y=0.85880000 Z=0.50000000
      -1: X=0.35880000 Y=0.97110000 Z=0.00000000
      -1: X=0.64120000 Y=0.02890000 Z=0.00000000
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=0.09520000 Y=0.09520000 Z=0.00000000
          MULT= 4          ISPLIT= 8
      -2: X=0.90480000 Y=0.90480000 Z=0.00000000
      -2: X=0.40480000 Y=0.59520000 Z=0.50000000
      -2: X=0.59520000 Y=0.40480000 Z=0.50000000
Hg         NPT=  781  R0=.000005000 RMT= 2.50000     Z:  80.00000              
LOCAL ROT MATRIX:    0.0000000-0.7071068 0.7071068
                     0.0000000 0.7071068 0.7071068
                    -1.0000000 0.0000000 0.0000000
ATOM  -3: X=0.31460000 Y=0.68540000 Z=0.00000000
          MULT= 4          ISPLIT= 8
      -3: X=0.68540000 Y=0.31460000 Z=0.00000000
      -3: X=0.81460000 Y=0.81460000 Z=0.50000000
      -3: X=0.18540000 Y=0.18540000 Z=0.50000000
Hg         NPT=  781  R0=.000005000 RMT= 2.50000     Z:  80.00000              
LOCAL ROT MATRIX:    0.0000000 0.7071068-0.7071068
                     0.0000000 0.7071068 0.7071068
                     1.0000000 0.0000000 0.0000000
ATOM  -4: X=0.34860000 Y=0.34860000 Z=0.00000000
          MULT= 4          ISPLIT= 8
      -4: X=0.65140000 Y=0.65140000 Z=0.00000000
      -4: X=0.15140000 Y=0.84860000 Z=0.50000000
      -4: X=0.84860000 Y=0.15140000 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