P   LATTICE,NONEQUIV.ATOMS   7   29 Pca21                                      
MODE OF CALC=RELA unit=bohr                                                    
 19.974405 11.772994 11.772994 90.000000 90.000000 90.000000                   
ATOM  -1: X=0.03183000 Y=0.23877000 Z=0.25000000
          MULT= 4          ISPLIT= 8
      -1: X=0.96817000 Y=0.76123000 Z=0.75000000
      -1: X=0.46817000 Y=0.23877000 Z=0.75000000
      -1: X=0.53183000 Y=0.76123000 Z=0.25000000
Hg         NPT=  781  R0=.000005000 RMT= 2.16        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=0.58200000 Y=0.04300000 Z=0.10600000
          MULT= 4          ISPLIT= 8
      -2: X=0.41800000 Y=0.95700000 Z=0.60600000
      -2: X=0.91800000 Y=0.04300000 Z=0.60600000
      -2: X=0.08200000 Y=0.95700000 Z=0.10600000
N          NPT=  781  R0=.000100000 RMT= 1.05        Z:   7.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -3: X=0.68800000 Y=0.10700000 Z=0.12100000
          MULT= 4          ISPLIT= 8
      -3: X=0.31200000 Y=0.89300000 Z=0.62100000
      -3: X=0.81200000 Y=0.10700000 Z=0.62100000
      -3: X=0.18800000 Y=0.89300000 Z=0.12100000
N          NPT=  781  R0=.000100000 RMT= 1.05        Z:   7.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -4: X=0.78400000 Y=0.18000000 Z=0.11200000
          MULT= 4          ISPLIT= 8
      -4: X=0.21600000 Y=0.82000000 Z=0.61200000
      -4: X=0.71600000 Y=0.18000000 Z=0.61200000
      -4: X=0.28400000 Y=0.82000000 Z=0.11200000
N          NPT=  781  R0=.000100000 RMT= 1.05        Z:   7.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -5: X=0.46200000 Y=0.47100000 Z=0.39000000
          MULT= 4          ISPLIT= 8
      -5: X=0.53800000 Y=0.52900000 Z=0.89000000
      -5: X=0.03800000 Y=0.47100000 Z=0.89000000
      -5: X=0.96200000 Y=0.52900000 Z=0.39000000
N          NPT=  781  R0=.000100000 RMT= 1.05        Z:   7.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -6: X=0.38300000 Y=0.39100000 Z=0.28000000
          MULT= 4          ISPLIT= 8
      -6: X=0.61700000 Y=0.60900000 Z=0.78000000
      -6: X=0.11700000 Y=0.39100000 Z=0.78000000
      -6: X=0.88300000 Y=0.60900000 Z=0.28000000
N          NPT=  781  R0=.000100000 RMT= 1.05        Z:   7.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -7: X=0.30700000 Y=0.30000000 Z=0.17200000
          MULT= 4          ISPLIT= 8
      -7: X=0.69300000 Y=0.70000000 Z=0.67200000
      -7: X=0.19300000 Y=0.30000000 Z=0.67200000
      -7: X=0.80700000 Y=0.70000000 Z=0.17200000
N          NPT=  781  R0=.000100000 RMT= 1.05        Z:   7.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000