B   LATTICE,NONEQUIV.ATOMS   6  140 I4/mcm  
MODE OF CALC=RELA unit=bohr
 21.398692 21.398692 11.961777 90.000000 90.000000 90.000000
ATOM  -1: X=0.14427000 Y=0.64427000 Z=0.00000000
          MULT= 4          ISPLIT=15
      -1: X=0.85573000 Y=0.35573000 Z=0.00000000
      -1: X=0.35573000 Y=0.14427000 Z=0.00000000
      -1: X=0.64427000 Y=0.85573000 Z=0.00000000
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=0.00000000 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=0.30580000 Y=0.00000000 Z=0.25000000
          MULT= 8          ISPLIT=15
      -5: X=0.69420000 Y=0.00000000 Z=0.75000000
      -5: X=0.00000000 Y=0.30580000 Z=0.25000000
      -5: X=0.00000000 Y=0.69420000 Z=0.75000000
      -5: X=0.69420000 Y=0.00000000 Z=0.25000000
      -5: X=0.30580000 Y=0.00000000 Z=0.75000000
      -5: X=0.00000000 Y=0.69420000 Z=0.25000000
      -5: X=0.00000000 Y=0.30580000 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=0.13380000 Y=0.10020000 Z=0.00000000
          MULT= 8          ISPLIT=15
      -6: X=0.86620000 Y=0.89980000 Z=0.00000000
      -6: X=0.89980000 Y=0.13380000 Z=0.00000000
      -6: X=0.10020000 Y=0.86620000 Z=0.00000000
      -6: X=0.86620000 Y=0.10020000 Z=0.50000000
      -6: X=0.13380000 Y=0.89980000 Z=0.50000000
      -6: X=0.89980000 Y=0.86620000 Z=0.50000000
      -6: X=0.10020000 Y=0.13380000 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