P   LATTICE,NONEQUIV.ATOMS   4  136 P42/mnm                                    
MODE OF CALC=RELA unit=bohr                                                    
 20.042435 20.042435  9.749097 90.000000 90.000000 90.000000                   
ATOM  -1: X=0.02888000 Y=0.64052000 Z=0.00000000
          MULT= 8          ISPLIT= 8
      -1: X=0.97112000 Y=0.35948000 Z=0.00000000
      -1: X=0.85948000 Y=0.52888000 Z=0.50000000
      -1: X=0.14052000 Y=0.47112000 Z=0.50000000
      -1: X=0.47112000 Y=0.14052000 Z=0.50000000
      -1: X=0.52888000 Y=0.85948000 Z=0.50000000
      -1: X=0.35948000 Y=0.97112000 Z=0.00000000
      -1: X=0.64052000 Y=0.02888000 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=0.09567000 Y=0.09567000 Z=0.00000000
          MULT= 4          ISPLIT= 8
      -2: X=0.90433000 Y=0.90433000 Z=0.00000000
      -2: X=0.40433000 Y=0.59567000 Z=0.50000000
      -2: X=0.59567000 Y=0.40433000 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=0.31417000 Y=0.68583000 Z=0.00000000
          MULT= 4          ISPLIT= 8
      -3: X=0.68583000 Y=0.31417000 Z=0.00000000
      -3: X=0.81417000 Y=0.81417000 Z=0.50000000
      -3: X=0.18583000 Y=0.18583000 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=0.34950000 Y=0.34950000 Z=0.00000000
          MULT= 4          ISPLIT= 8
      -4: X=0.65050000 Y=0.65050000 Z=0.00000000
      -4: X=0.15050000 Y=0.84950000 Z=0.50000000
      -4: X=0.84950000 Y=0.15050000 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