B   LATTICE,NONEQUIV.ATOMS   4  122 I-42d   
MODE OF CALC=RELA unit=bohr
 21.683285 21.683285  9.487181 90.000000 90.000000 90.000000
ATOM  -1: X=0.08610000 Y=0.25000000 Z=0.12500000
          MULT= 4          ISPLIT=15
      -1: X=0.25000000 Y=0.91390000 Z=0.87500000
      -1: X=0.91390000 Y=0.75000000 Z=0.12500000
      -1: X=0.75000000 Y=0.08610000 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=0.24900000 Y=0.25000000 Z=0.12500000
          MULT= 4          ISPLIT=15
      -2: X=0.25000000 Y=0.75100000 Z=0.87500000
      -2: X=0.75100000 Y=0.75000000 Z=0.12500000
      -2: X=0.75000000 Y=0.24900000 Z=0.87500000
O          NPT=  781  R0=.000100000 RMT=   2.00000   Z:   8.00000
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -3: X=0.14200000 Y=0.07700000 Z=0.00300000
          MULT= 8          ISPLIT=15
      -3: X=0.07700000 Y=0.85800000 Z=0.99700000
      -3: X=0.14200000 Y=0.42300000 Z=0.24700000
      -3: X=0.85800000 Y=0.92300000 Z=0.00300000
      -3: X=0.92300000 Y=0.35800000 Z=0.25300000
      -3: X=0.92300000 Y=0.14200000 Z=0.99700000
      -3: X=0.85800000 Y=0.57700000 Z=0.24700000
      -3: X=0.07700000 Y=0.64200000 Z=0.25300000
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=0.03600000 Y=0.18100000 Z=0.44200000
          MULT= 8          ISPLIT=15
      -4: X=0.18100000 Y=0.96400000 Z=0.55800000
      -4: X=0.03600000 Y=0.31900000 Z=0.80800000
      -4: X=0.96400000 Y=0.81900000 Z=0.44200000
      -4: X=0.81900000 Y=0.46400000 Z=0.69200000
      -4: X=0.81900000 Y=0.03600000 Z=0.55800000
      -4: X=0.96400000 Y=0.68100000 Z=0.80800000
      -4: X=0.18100000 Y=0.53600000 Z=0.69200000
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