B   LATTICE,NONEQUIV.ATOMS   6  140 I4/mcm  
MODE OF CALC=RELA unit=bohr
 21.365622 21.365622 11.930597 90.000000 90.000000 90.000000
ATOM  -1: X=0.14422000 Y=0.64422000 Z=0.00000000
          MULT= 4          ISPLIT=15
      -1: X=0.85578000 Y=0.35578000 Z=0.00000000
      -1: X=0.35578000 Y=0.14422000 Z=0.00000000
      -1: X=0.64422000 Y=0.85578000 Z=0.00000000
Th         NPT=  781  R0=.000005000 RMT=   2.00000   Z:  90.00000
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=0.00000000 Z=0.00000000
          MULT= 2          ISPLIT=15
      -2: X=0.00000000 Y=0.00000000 Z=0.50000000
Au         NPT=  781  R0=.000005000 RMT=   2.00000   Z:  79.00000
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -3: X=0.00000000 Y=0.50000000 Z=0.00000000
          MULT= 2          ISPLIT=15
      -3: X=0.50000000 Y=0.00000000 Z=0.00000000
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=0.25000000 Y=0.25000000 Z=0.25000000
          MULT= 4          ISPLIT=15
      -4: X=0.75000000 Y=0.25000000 Z=0.25000000
      -4: X=0.75000000 Y=0.25000000 Z=0.75000000
      -4: X=0.75000000 Y=0.75000000 Z=0.25000000
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  -5: X=0.30842000 Y=0.00000000 Z=0.25000000
          MULT= 8          ISPLIT=15
      -5: X=0.69158000 Y=0.00000000 Z=0.75000000
      -5: X=0.00000000 Y=0.30842000 Z=0.25000000
      -5: X=0.00000000 Y=0.69158000 Z=0.75000000
      -5: X=0.69158000 Y=0.00000000 Z=0.25000000
      -5: X=0.30842000 Y=0.00000000 Z=0.75000000
      -5: X=0.00000000 Y=0.69158000 Z=0.25000000
      -5: X=0.00000000 Y=0.30842000 Z=0.75000000
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  -6: X=0.13408000 Y=0.10239000 Z=0.00000000
          MULT= 8          ISPLIT=15
      -6: X=0.86592000 Y=0.89761000 Z=0.00000000
      -6: X=0.89761000 Y=0.13408000 Z=0.00000000
      -6: X=0.10239000 Y=0.86592000 Z=0.00000000
      -6: X=0.86592000 Y=0.10239000 Z=0.50000000
      -6: X=0.13408000 Y=0.89761000 Z=0.50000000
      -6: X=0.89761000 Y=0.86592000 Z=0.50000000
      -6: X=0.10239000 Y=0.13408000 Z=0.50000000
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