H   LATTICE,NONEQUIV.ATOMS   4  162 P-31m                                      
MODE OF CALC=RELA unit=bohr                                                    
  9.486425  9.486425 14.513097 90.000000 90.000000120.000000                   
ATOM  -1: X=0.00000000 Y=0.00000000 Z=0.00000000
          MULT= 1          ISPLIT= 4
Hg         NPT=  781  R0=.000005000 RMT= 2.50000     Z:  80.00000              
LOCAL ROT MATRIX:    0.0000000 1.0000000 0.0000000
                    -1.0000000 0.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -2: X=0.33333333 Y=0.66666667 Z=0.00000000
          MULT= 2          ISPLIT= 4
      -2: X=0.66666667 Y=0.33333333 Z=0.00000000
Hg         NPT=  781  R0=.000005000 RMT= 2.50000     Z:  80.00000              
LOCAL ROT MATRIX:    0.0000000 1.0000000 0.0000000
                    -1.0000000 0.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -3: X=0.00000000 Y=0.00000000 Z=0.50000000
          MULT= 1          ISPLIT= 4
Nb         NPT=  781  R0=.000010000 RMT= 1.83        Z:  41.00000              
LOCAL ROT MATRIX:    0.0000000 1.0000000 0.0000000
                    -1.0000000 0.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -4: X=0.30900000 Y=0.00000000 Z=0.35700000
          MULT= 6          ISPLIT= 8
      -4: X=0.69100000 Y=0.00000000 Z=0.64300000
      -4: X=0.00000000 Y=0.30900000 Z=0.35700000
      -4: X=0.00000000 Y=0.69100000 Z=0.64300000
      -4: X=0.69100000 Y=0.69100000 Z=0.35700000
      -4: X=0.30900000 Y=0.30900000 Z=0.64300000
F          NPT=  781  R0=.000100000 RMT= 1.74        Z:   9.00000              
LOCAL ROT MATRIX:    0.0000000 0.8660254 0.5000000
                     0.0000000-0.5000000 0.8660254
                     1.0000000 0.0000000 0.0000000