B   LATTICE,NONEQUIV.ATOMS   3   82 I-4                                        
MODE OF CALC=RELA unit=bohr                                                    
  8.439139  8.439139 12.876405 90.000000 90.000000 90.000000                   
ATOM  -1: X=0.00000000 Y=0.00000000 Z=0.00000000
          MULT= 1          ISPLIT=-2
B          NPT=  781  R0=.000100000 RMT= 1.28        Z:   5.00000              
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=0.50000000 Z=0.25000000
          MULT= 1          ISPLIT=-2
As         NPT=  781  R0=.000050000 RMT= 1.65        Z:  33.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -3: X=0.15784000 Y=0.22649000 Z=0.11762000
          MULT= 4          ISPLIT= 8
      -3: X=0.22649000 Y=0.84216000 Z=0.88238000
      -3: X=0.84216000 Y=0.77351000 Z=0.11762000
      -3: X=0.77351000 Y=0.15784000 Z=0.88238000
O          NPT=  781  R0=.000100000 RMT= 1.48        Z:   8.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000