B   LATTICE,NONEQUIV.ATOMS   6  139 I4/mmm                                     
MODE OF CALC=RELA unit=bohr                                                    
 11.218548 11.218548 28.803773 90.000000 90.000000 90.000000                   
ATOM  -1: X=0.00000000 Y=0.00000000 Z=0.50000000
          MULT= 1          ISPLIT=-2
Au         NPT=  781  R0=.000005000 RMT= 2.06        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  -2: X=0.00000000 Y=0.00000000 Z=0.00000000
          MULT= 1          ISPLIT=-2
K          NPT=  781  R0=.000050000 RMT= 2.07        Z:  19.00000              
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=0.11770000
          MULT= 4          ISPLIT= 8
      -3: X=0.00000000 Y=0.50000000 Z=0.88230000
      -3: X=0.50000000 Y=0.00000000 Z=0.11770000
      -3: X=0.50000000 Y=0.00000000 Z=0.88230000
Ba         NPT=  781  R0=.000010000 RMT= 2.50000     Z:  56.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -4: X=0.00000000 Y=0.00000000 Z=0.23900000
          MULT= 2          ISPLIT=-2
      -4: X=0.00000000 Y=0.00000000 Z=0.76100000
C          NPT=  781  R0=.000100000 RMT= 1.19        Z:   6.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -5: X=0.00000000 Y=0.00000000 Z=0.15600000
          MULT= 2          ISPLIT=-2
      -5: X=0.00000000 Y=0.00000000 Z=0.84400000
C          NPT=  781  R0=.000100000 RMT= 1.19        Z:   6.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -6: X=0.26300000 Y=0.26300000 Z=0.00000000
          MULT= 4          ISPLIT= 8
      -6: X=0.73700000 Y=0.73700000 Z=0.00000000
      -6: X=0.73700000 Y=0.26300000 Z=0.00000000
      -6: X=0.26300000 Y=0.73700000 Z=0.00000000
O          NPT=  781  R0=.000100000 RMT= 1.68        Z:   8.00000              
LOCAL ROT MATRIX:    0.0000000-0.7071068 0.7071068
                     0.0000000 0.7071068 0.7071068
                    -1.0000000 0.0000000 0.0000000