B   LATTICE,NONEQUIV.ATOMS   5  140 I4/mcm  
MODE OF CALC=RELA unit=bohr
 13.056307 13.056307 21.903249 90.000000 90.000000 90.000000
ATOM  -1: X=0.00000000 Y=0.00000000 Z=0.25000000
          MULT= 2          ISPLIT=15
      -1: X=0.00000000 Y=0.00000000 Z=0.75000000
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  -2: X=0.17410000 Y=0.67410000 Z=0.00000000
          MULT= 4          ISPLIT=15
      -2: X=0.82590000 Y=0.32590000 Z=0.00000000
      -2: X=0.32590000 Y=0.17410000 Z=0.00000000
      -2: X=0.67410000 Y=0.82590000 Z=0.00000000
La         NPT=  781  R0=.000010000 RMT=   2.00000   Z:  57.00000
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=0.25000000
          MULT= 2          ISPLIT=15
      -3: X=0.00000000 Y=0.50000000 Z=0.75000000
Zn         NPT=  781  R0=.000050000 RMT=   2.00000   Z:  30.00000
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -4: X=0.64200000 Y=0.14200000 Z=0.13400000
          MULT= 8          ISPLIT=15
      -4: X=0.35800000 Y=0.85800000 Z=0.86600000
      -4: X=0.85800000 Y=0.64200000 Z=0.13400000
      -4: X=0.14200000 Y=0.35800000 Z=0.86600000
      -4: X=0.35800000 Y=0.85800000 Z=0.13400000
      -4: X=0.64200000 Y=0.14200000 Z=0.86600000
      -4: X=0.14200000 Y=0.35800000 Z=0.13400000
      -4: X=0.85800000 Y=0.64200000 Z=0.86600000
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=0.00000000 Y=0.00000000 Z=0.00000000
          MULT= 2          ISPLIT=15
      -5: X=0.00000000 Y=0.00000000 Z=0.50000000
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