B   LATTICE,NONEQUIV.ATOMS   4  122 I-42d   
MODE OF CALC=RELA unit=bohr
 21.648703 21.648703  9.817127 90.000000 90.000000 90.000000
ATOM  -1: X=0.08760000 Y=0.25000000 Z=0.12500000
          MULT= 4          ISPLIT=15
      -1: X=0.25000000 Y=0.91240000 Z=0.87500000
      -1: X=0.91240000 Y=0.75000000 Z=0.12500000
      -1: X=0.75000000 Y=0.08760000 Z=0.87500000
U          NPT=  781  R0=.000005000 RMT=   2.00000   Z:  92.00000
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -2: X=0.03910000 Y=0.16860000 Z=0.43890000
          MULT= 8          ISPLIT=15
      -2: X=0.16860000 Y=0.96090000 Z=0.56110000
      -2: X=0.03910000 Y=0.33140000 Z=0.81110000
      -2: X=0.96090000 Y=0.83140000 Z=0.43890000
      -2: X=0.83140000 Y=0.46090000 Z=0.68890000
      -2: X=0.83140000 Y=0.03910000 Z=0.56110000
      -2: X=0.96090000 Y=0.66860000 Z=0.81110000
      -2: X=0.16860000 Y=0.53910000 Z=0.68890000
F          NPT=  781  R0=.000100000 RMT=   2.00000   Z:   9.00000
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -3: X=0.72640000 Y=0.25000000 Z=0.12500000
          MULT= 4          ISPLIT=15
      -3: X=0.25000000 Y=0.27360000 Z=0.87500000
      -3: X=0.27360000 Y=0.75000000 Z=0.12500000
      -3: X=0.75000000 Y=0.72640000 Z=0.87500000
F          NPT=  781  R0=.000100000 RMT=   2.00000   Z:   9.00000
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -4: X=0.14560000 Y=0.07570000 Z=0.00360000
          MULT= 8          ISPLIT=15
      -4: X=0.07570000 Y=0.85440000 Z=0.99640000
      -4: X=0.14560000 Y=0.42430000 Z=0.24640000
      -4: X=0.85440000 Y=0.92430000 Z=0.00360000
      -4: X=0.92430000 Y=0.35440000 Z=0.25360000
      -4: X=0.92430000 Y=0.14560000 Z=0.99640000
      -4: X=0.85440000 Y=0.57570000 Z=0.24640000
      -4: X=0.07570000 Y=0.64560000 Z=0.25360000
F          NPT=  781  R0=.000100000 RMT=   2.00000   Z:   9.00000
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000