H   LATTICE,NONEQUIV.ATOMS   6  163 P-31c   
MODE OF CALC=RELA unit=bohr
 17.363182 17.363182 32.443007 90.000000 90.000000120.000000
ATOM  -1: X=0.04130000 Y=0.20040000 Z=0.06913000
          MULT=12          ISPLIT=15
      -1: X=0.95870000 Y=0.79960000 Z=0.93087000
      -1: X=0.79960000 Y=0.84090000 Z=0.06913000
      -1: X=0.20040000 Y=0.15910000 Z=0.93087000
      -1: X=0.20040000 Y=0.04130000 Z=0.56913000
      -1: X=0.79960000 Y=0.95870000 Z=0.43087000
      -1: X=0.15910000 Y=0.95870000 Z=0.06913000
      -1: X=0.84090000 Y=0.04130000 Z=0.93087000
      -1: X=0.95870000 Y=0.15910000 Z=0.56913000
      -1: X=0.04130000 Y=0.84090000 Z=0.43087000
      -1: X=0.84090000 Y=0.79960000 Z=0.56913000
      -1: X=0.15910000 Y=0.20040000 Z=0.43087000
Nb         NPT=  781  R0=.000010000 RMT=   2.00000   Z:  41.00000
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -2: X=0.08822000 Y=0.45251000 Z=0.16235000
          MULT=12          ISPLIT=15
      -2: X=0.91178000 Y=0.54749000 Z=0.83765000
      -2: X=0.54749000 Y=0.63571000 Z=0.16235000
      -2: X=0.45251000 Y=0.36429000 Z=0.83765000
      -2: X=0.45251000 Y=0.08822000 Z=0.66235000
      -2: X=0.54749000 Y=0.91178000 Z=0.33765000
      -2: X=0.36429000 Y=0.91178000 Z=0.16235000
      -2: X=0.63571000 Y=0.08822000 Z=0.83765000
      -2: X=0.91178000 Y=0.36429000 Z=0.66235000
      -2: X=0.08822000 Y=0.63571000 Z=0.33765000
      -2: X=0.63571000 Y=0.54749000 Z=0.66235000
      -2: X=0.36429000 Y=0.45251000 Z=0.33765000
Cl         NPT=  781  R0=.000100000 RMT=   2.00000   Z:  17.00000
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -3: X=0.42266000 Y=0.14197000 Z=0.00136000
          MULT=12          ISPLIT=15
      -3: X=0.57734000 Y=0.85803000 Z=0.99864000
      -3: X=0.85803000 Y=0.28069000 Z=0.00136000
      -3: X=0.14197000 Y=0.71931000 Z=0.99864000
      -3: X=0.14197000 Y=0.42266000 Z=0.50136000
      -3: X=0.85803000 Y=0.57734000 Z=0.49864000
      -3: X=0.71931000 Y=0.57734000 Z=0.00136000
      -3: X=0.28069000 Y=0.42266000 Z=0.99864000
      -3: X=0.57734000 Y=0.71931000 Z=0.50136000
      -3: X=0.42266000 Y=0.28069000 Z=0.49864000
      -3: X=0.28069000 Y=0.85803000 Z=0.50136000
      -3: X=0.71931000 Y=0.14197000 Z=0.49864000
Cl         NPT=  781  R0=.000100000 RMT=   2.00000   Z:  17.00000
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -4: X=0.23627000 Y=0.18890000 Z=0.16187000
          MULT=12          ISPLIT=15
      -4: X=0.76373000 Y=0.81110000 Z=0.83813000
      -4: X=0.81110000 Y=0.04737000 Z=0.16187000
      -4: X=0.18890000 Y=0.95263000 Z=0.83813000
      -4: X=0.18890000 Y=0.23627000 Z=0.66187000
      -4: X=0.81110000 Y=0.76373000 Z=0.33813000
      -4: X=0.95263000 Y=0.76373000 Z=0.16187000
      -4: X=0.04737000 Y=0.23627000 Z=0.83813000
      -4: X=0.76373000 Y=0.95263000 Z=0.66187000
      -4: X=0.23627000 Y=0.04737000 Z=0.33813000
      -4: X=0.04737000 Y=0.81110000 Z=0.66187000
      -4: X=0.95263000 Y=0.18890000 Z=0.33813000
Cl         NPT=  781  R0=.000100000 RMT=   2.00000   Z:  17.00000
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -5: X=0.33333333 Y=0.66666667 Z=0.25000000
          MULT= 2          ISPLIT=15
      -5: X=0.66666667 Y=0.33333333 Z=0.75000000
Lu         NPT=  781  R0=.000010000 RMT=   2.00000   Z:  71.00000
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -6: X=0.66666667 Y=0.33333333 Z=0.25000000
          MULT= 2          ISPLIT=15
      -6: X=0.33333333 Y=0.66666667 Z=0.75000000
Cs         NPT=  781  R0=.000010000 RMT=   2.00000   Z:  55.00000
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000