B   LATTICE,NONEQUIV.ATOMS   5  229 Im-3m   
MODE OF CALC=RELA unit=bohr
 16.484081 16.484081 16.484081 90.000000 90.000000 90.000000
ATOM  -1: X=0.00000000 Y=0.50000000 Z=0.50000000
          MULT= 3          ISPLIT=15
      -1: X=0.50000000 Y=0.00000000 Z=0.50000000
      -1: X=0.50000000 Y=0.50000000 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= 1          ISPLIT=15
Ba         NPT=  781  R0=.000010000 RMT=   2.00000   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  -3: X=0.25000000 Y=0.25000000 Z=0.25000000
          MULT= 4          ISPLIT=15
      -3: X=0.75000000 Y=0.25000000 Z=0.25000000
      -3: X=0.75000000 Y=0.75000000 Z=0.25000000
      -3: X=0.25000000 Y=0.75000000 Z=0.25000000
K          NPT=  781  R0=.000050000 RMT=   2.00000   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  -4: X=0.30500000 Y=0.00000000 Z=0.00000000
          MULT= 6          ISPLIT=15
      -4: X=0.69500000 Y=0.00000000 Z=0.00000000
      -4: X=0.00000000 Y=0.30500000 Z=0.00000000
      -4: X=0.00000000 Y=0.69500000 Z=0.00000000
      -4: X=0.00000000 Y=0.00000000 Z=0.30500000
      -4: X=0.00000000 Y=0.00000000 Z=0.69500000
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  -5: X=0.25000000 Y=0.00000000 Z=0.50000000
          MULT= 6          ISPLIT=15
      -5: X=0.75000000 Y=0.00000000 Z=0.50000000
      -5: X=0.00000000 Y=0.25000000 Z=0.50000000
      -5: X=0.00000000 Y=0.75000000 Z=0.50000000
      -5: X=0.50000000 Y=0.00000000 Z=0.25000000
      -5: X=0.50000000 Y=0.00000000 Z=0.75000000
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