B   LATTICE,NONEQUIV.ATOMS   3   82 I-4                                        
MODE OF CALC=RELA unit=bohr                                                    
 12.886609 12.886609 10.548640 90.000000 90.000000 90.000000                   
ATOM  -1: X=0.00000000 Y=0.00000000 Z=0.00000000
          MULT= 1          ISPLIT=-2
C          NPT=  781  R0=.000100000 RMT= 1.33        Z:   6.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -2: X=0.17543000 Y=0.03635000 Z=0.15429000
          MULT= 4          ISPLIT= 8
      -2: X=0.03635000 Y=0.82457000 Z=0.84571000
      -2: X=0.82457000 Y=0.96365000 Z=0.15429000
      -2: X=0.96365000 Y=0.17543000 Z=0.84571000
O          NPT=  781  R0=.000100000 RMT= 1.47        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  -3: X=0.22416000 Y=0.40998000 Z=0.09358000
          MULT= 4          ISPLIT= 8
      -3: X=0.40998000 Y=0.77584000 Z=0.90642000
      -3: X=0.77584000 Y=0.59002000 Z=0.09358000
      -3: X=0.59002000 Y=0.22416000 Z=0.90642000
K          NPT=  781  R0=.000050000 RMT= 2.42        Z:  19.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000