P   LATTICE,NONEQUIV.ATOMS   6  205 Pa-3                                       
MODE OF CALC=RELA unit=bohr                                                    
 23.340196 23.340196 23.340196 90.000000 90.000000 90.000000                   
ATOM  -1: X=0.19296000 Y=0.30187000 Z=0.45970000
          MULT=24          ISPLIT= 8
      -1: X=0.80704000 Y=0.69813000 Z=0.54030000
      -1: X=0.30704000 Y=0.69813000 Z=0.95970000
      -1: X=0.69296000 Y=0.30187000 Z=0.04030000
      -1: X=0.69296000 Y=0.19813000 Z=0.54030000
      -1: X=0.30704000 Y=0.80187000 Z=0.45970000
      -1: X=0.45970000 Y=0.19296000 Z=0.30187000
      -1: X=0.54030000 Y=0.80704000 Z=0.69813000
      -1: X=0.80704000 Y=0.80187000 Z=0.04030000
      -1: X=0.19296000 Y=0.19813000 Z=0.95970000
      -1: X=0.04030000 Y=0.80704000 Z=0.80187000
      -1: X=0.95970000 Y=0.19296000 Z=0.19813000
      -1: X=0.95970000 Y=0.30704000 Z=0.69813000
      -1: X=0.04030000 Y=0.69296000 Z=0.30187000
      -1: X=0.54030000 Y=0.69296000 Z=0.19813000
      -1: X=0.45970000 Y=0.30704000 Z=0.80187000
      -1: X=0.30187000 Y=0.45970000 Z=0.19296000
      -1: X=0.69813000 Y=0.54030000 Z=0.80704000
      -1: X=0.19813000 Y=0.54030000 Z=0.69296000
      -1: X=0.80187000 Y=0.45970000 Z=0.30704000
      -1: X=0.80187000 Y=0.04030000 Z=0.80704000
      -1: X=0.19813000 Y=0.95970000 Z=0.19296000
      -1: X=0.69813000 Y=0.95970000 Z=0.30704000
      -1: X=0.30187000 Y=0.04030000 Z=0.69296000
Hg         NPT=  781  R0=.000005000 RMT= 2.50000     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  -2: X=0.15802000 Y=0.15802000 Z=0.15802000
          MULT= 8          ISPLIT= 4
      -2: X=0.84198000 Y=0.84198000 Z=0.84198000
      -2: X=0.34198000 Y=0.84198000 Z=0.65802000
      -2: X=0.65802000 Y=0.15802000 Z=0.34198000
      -2: X=0.65802000 Y=0.34198000 Z=0.84198000
      -2: X=0.34198000 Y=0.65802000 Z=0.15802000
      -2: X=0.84198000 Y=0.65802000 Z=0.34198000
      -2: X=0.15802000 Y=0.34198000 Z=0.65802000
As         NPT=  781  R0=.000050000 RMT= 2.26        Z:  33.00000              
LOCAL ROT MATRIX:    0.7071068 0.4082483 0.5773503
                    -0.7071068 0.4082483 0.5773503
                     0.0000000-0.8164966 0.5773503
ATOM  -3: X=0.27247000 Y=0.27247000 Z=0.27247000
          MULT= 8          ISPLIT= 4
      -3: X=0.72753000 Y=0.72753000 Z=0.72753000
      -3: X=0.22753000 Y=0.72753000 Z=0.77247000
      -3: X=0.77247000 Y=0.27247000 Z=0.22753000
      -3: X=0.77247000 Y=0.22753000 Z=0.72753000
      -3: X=0.22753000 Y=0.77247000 Z=0.27247000
      -3: X=0.72753000 Y=0.77247000 Z=0.22753000
      -3: X=0.27247000 Y=0.22753000 Z=0.77247000
As         NPT=  781  R0=.000050000 RMT= 2.26        Z:  33.00000              
LOCAL ROT MATRIX:    0.7071068 0.4082483 0.5773503
                    -0.7071068 0.4082483 0.5773503
                     0.0000000-0.8164966 0.5773503
ATOM  -4: X=0.50000000 Y=0.50000000 Z=0.50000000
          MULT= 4          ISPLIT= 4
      -4: X=0.00000000 Y=0.50000000 Z=0.00000000
      -4: X=0.00000000 Y=0.00000000 Z=0.50000000
      -4: X=0.50000000 Y=0.00000000 Z=0.00000000
In         NPT=  781  R0=.000010000 RMT= 2.50000     Z:  49.00000              
LOCAL ROT MATRIX:    0.7071068 0.4082483 0.5773503
                    -0.7071068 0.4082483 0.5773503
                     0.0000000-0.8164966 0.5773503
ATOM  -5: X=0.04323000 Y=0.45199000 Z=0.20621000
          MULT=24          ISPLIT= 8
      -5: X=0.95677000 Y=0.54801000 Z=0.79379000
      -5: X=0.45677000 Y=0.54801000 Z=0.70621000
      -5: X=0.54323000 Y=0.45199000 Z=0.29379000
      -5: X=0.54323000 Y=0.04801000 Z=0.79379000
      -5: X=0.45677000 Y=0.95199000 Z=0.20621000
      -5: X=0.20621000 Y=0.04323000 Z=0.45199000
      -5: X=0.79379000 Y=0.95677000 Z=0.54801000
      -5: X=0.95677000 Y=0.95199000 Z=0.29379000
      -5: X=0.04323000 Y=0.04801000 Z=0.70621000
      -5: X=0.29379000 Y=0.95677000 Z=0.95199000
      -5: X=0.70621000 Y=0.04323000 Z=0.04801000
      -5: X=0.70621000 Y=0.45677000 Z=0.54801000
      -5: X=0.29379000 Y=0.54323000 Z=0.45199000
      -5: X=0.79379000 Y=0.54323000 Z=0.04801000
      -5: X=0.20621000 Y=0.45677000 Z=0.95199000
      -5: X=0.45199000 Y=0.20621000 Z=0.04323000
      -5: X=0.54801000 Y=0.79379000 Z=0.95677000
      -5: X=0.04801000 Y=0.79379000 Z=0.54323000
      -5: X=0.95199000 Y=0.20621000 Z=0.45677000
      -5: X=0.95199000 Y=0.29379000 Z=0.95677000
      -5: X=0.04801000 Y=0.70621000 Z=0.04323000
      -5: X=0.54801000 Y=0.70621000 Z=0.45677000
      -5: X=0.45199000 Y=0.29379000 Z=0.54323000
Br         NPT=  781  R0=.000050000 RMT= 2.44        Z:  35.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -6: X=0.00000000 Y=0.00000000 Z=0.00000000
          MULT= 4          ISPLIT= 4
      -6: X=0.50000000 Y=0.00000000 Z=0.50000000
      -6: X=0.50000000 Y=0.50000000 Z=0.00000000
      -6: X=0.00000000 Y=0.50000000 Z=0.50000000
Br         NPT=  781  R0=.000050000 RMT= 2.44        Z:  35.00000              
LOCAL ROT MATRIX:    0.7071068 0.4082483 0.5773503
                    -0.7071068 0.4082483 0.5773503
                     0.0000000-0.8164966 0.5773503