B   LATTICE,NONEQUIV.ATOMS   5  140 I4/mcm  
MODE OF CALC=RELA unit=bohr
 15.084361 15.084361 25.834068 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=0.16230000 Y=0.66230000 Z=0.00000000
          MULT= 4          ISPLIT=15
      -2: X=0.83770000 Y=0.33770000 Z=0.00000000
      -2: X=0.33770000 Y=0.16230000 Z=0.00000000
      -2: X=0.66230000 Y=0.83770000 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=0.00000000 Y=0.00000000 Z=0.00000000
          MULT= 2          ISPLIT=15
      -4: X=0.00000000 Y=0.00000000 Z=0.50000000
S          NPT=  781  R0=.000100000 RMT=   2.00000   Z:  16.00000
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -5: X=0.65100000 Y=0.15100000 Z=0.13760000
          MULT= 8          ISPLIT=15
      -5: X=0.34900000 Y=0.84900000 Z=0.86240000
      -5: X=0.84900000 Y=0.65100000 Z=0.13760000
      -5: X=0.15100000 Y=0.34900000 Z=0.86240000
      -5: X=0.34900000 Y=0.84900000 Z=0.13760000
      -5: X=0.65100000 Y=0.15100000 Z=0.86240000
      -5: X=0.15100000 Y=0.34900000 Z=0.13760000
      -5: X=0.84900000 Y=0.65100000 Z=0.86240000
S          NPT=  781  R0=.000100000 RMT=   2.00000   Z:  16.00000
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000