B   LATTICE,NONEQUIV.ATOMS   6   87 I4/m                                       
MODE OF CALC=RELA unit=bohr                                                    
 21.847124 21.847124 19.861022 90.000000 90.000000 90.000000                   
ATOM  -1: X=0.20430000 Y=0.38610000 Z=0.13900000
          MULT= 8          ISPLIT= 8
      -1: X=0.79570000 Y=0.61390000 Z=0.86100000
      -1: X=0.61390000 Y=0.20430000 Z=0.13900000
      -1: X=0.38610000 Y=0.79570000 Z=0.86100000
      -1: X=0.79570000 Y=0.61390000 Z=0.13900000
      -1: X=0.20430000 Y=0.38610000 Z=0.86100000
      -1: X=0.38610000 Y=0.79570000 Z=0.13900000
      -1: X=0.61390000 Y=0.20430000 Z=0.86100000
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=0.00000000 Y=0.50000000 Z=0.25000000
          MULT= 2          ISPLIT=-2
      -2: X=0.00000000 Y=0.50000000 Z=0.75000000
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  -3: X=0.07910000 Y=0.17360000 Z=0.21430000
          MULT= 8          ISPLIT= 8
      -3: X=0.92090000 Y=0.82640000 Z=0.78570000
      -3: X=0.82640000 Y=0.07910000 Z=0.21430000
      -3: X=0.17360000 Y=0.92090000 Z=0.78570000
      -3: X=0.92090000 Y=0.82640000 Z=0.21430000
      -3: X=0.07910000 Y=0.17360000 Z=0.78570000
      -3: X=0.17360000 Y=0.92090000 Z=0.21430000
      -3: X=0.82640000 Y=0.07910000 Z=0.78570000
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  -4: X=0.00000000 Y=0.00000000 Z=0.00000000
          MULT= 1          ISPLIT=-2
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  -5: X=0.32640000 Y=0.11990000 Z=0.00000000
          MULT= 4          ISPLIT= 8
      -5: X=0.67360000 Y=0.88010000 Z=0.00000000
      -5: X=0.88010000 Y=0.32640000 Z=0.00000000
      -5: X=0.11990000 Y=0.67360000 Z=0.00000000
Rb         NPT=  781  R0=.000010000 RMT= 2.50000     Z:  37.00000              
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=0.50000000
          MULT= 1          ISPLIT=-2
Rb         NPT=  781  R0=.000010000 RMT= 2.50000     Z:  37.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000