B   LATTICE,NONEQUIV.ATOMS   5  140 I4/mcm  
MODE OF CALC=RELA unit=bohr
 15.669609 15.669609 38.025069 90.000000 90.000000 90.000000
ATOM  -1: X=0.66176000 Y=0.16176000 Z=0.11352000
          MULT= 8          ISPLIT=15
      -1: X=0.33824000 Y=0.83824000 Z=0.88648000
      -1: X=0.83824000 Y=0.66176000 Z=0.11352000
      -1: X=0.16176000 Y=0.33824000 Z=0.88648000
      -1: X=0.33824000 Y=0.83824000 Z=0.11352000
      -1: X=0.66176000 Y=0.16176000 Z=0.88648000
      -1: X=0.16176000 Y=0.33824000 Z=0.11352000
      -1: X=0.83824000 Y=0.66176000 Z=0.88648000
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  -2: X=0.00000000 Y=0.00000000 Z=0.25000000
          MULT= 2          ISPLIT=15
      -2: X=0.00000000 Y=0.00000000 Z=0.75000000
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=0.00000000 Z=0.09243000
          MULT= 4          ISPLIT=15
      -3: X=0.00000000 Y=0.00000000 Z=0.90757000
      -3: X=0.00000000 Y=0.00000000 Z=0.59243000
      -3: X=0.00000000 Y=0.00000000 Z=0.40757000
Br         NPT=  781  R0=.000050000 RMT=   2.00000   Z:  35.00000
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -4: X=0.14351000 Y=0.64351000 Z=0.00000000
          MULT= 4          ISPLIT=15
      -4: X=0.85649000 Y=0.35649000 Z=0.00000000
      -4: X=0.35649000 Y=0.14351000 Z=0.00000000
      -4: X=0.64351000 Y=0.85649000 Z=0.00000000
Br         NPT=  781  R0=.000050000 RMT=   2.00000   Z:  35.00000
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -5: X=0.14250000 Y=0.64250000 Z=0.22010000
          MULT= 8          ISPLIT=15
      -5: X=0.85750000 Y=0.35750000 Z=0.77990000
      -5: X=0.35750000 Y=0.14250000 Z=0.22010000
      -5: X=0.64250000 Y=0.85750000 Z=0.77990000
      -5: X=0.85750000 Y=0.35750000 Z=0.22010000
      -5: X=0.14250000 Y=0.64250000 Z=0.77990000
      -5: X=0.64250000 Y=0.85750000 Z=0.22010000
      -5: X=0.35750000 Y=0.14250000 Z=0.77990000
Al         NPT=  781  R0=.000100000 RMT=   2.00000   Z:  13.00000
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000