B   LATTICE,NONEQUIV.ATOMS   6   82 I-4                                        
MODE OF CALC=RELA unit=bohr                                                    
 18.080900 18.080900 12.710298 90.000000 90.000000 90.000000                   
ATOM  -1: X=0.00000000 Y=0.50000000 Z=0.25000000
          MULT= 1          ISPLIT=-2
Cs         NPT=  781  R0=.000010000 RMT= 2.50000     Z:  55.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -2: X=0.19489000 Y=0.01653000 Z=0.23568000
          MULT= 4          ISPLIT= 8
      -2: X=0.01653000 Y=0.80511000 Z=0.76432000
      -2: X=0.80511000 Y=0.98347000 Z=0.23568000
      -2: X=0.98347000 Y=0.19489000 Z=0.76432000
As         NPT=  781  R0=.000050000 RMT= 1.66        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=0.00000000 Y=0.00000000 Z=0.00000000
          MULT= 1          ISPLIT=-2
F          NPT=  781  R0=.000100000 RMT= 1.58        Z:   9.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -4: X=0.33260000 Y=0.07700000 Z=0.38680000
          MULT= 4          ISPLIT= 8
      -4: X=0.07700000 Y=0.66740000 Z=0.61320000
      -4: X=0.66740000 Y=0.92300000 Z=0.38680000
      -4: X=0.92300000 Y=0.33260000 Z=0.61320000
F          NPT=  781  R0=.000100000 RMT= 1.58        Z:   9.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -5: X=0.25940000 Y=0.11380000 Z=0.03980000
          MULT= 4          ISPLIT= 8
      -5: X=0.11380000 Y=0.74060000 Z=0.96020000
      -5: X=0.74060000 Y=0.88620000 Z=0.03980000
      -5: X=0.88620000 Y=0.25940000 Z=0.96020000
F          NPT=  781  R0=.000100000 RMT= 1.58        Z:   9.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -6: X=0.08690000 Y=0.14690000 Z=0.32420000
          MULT= 4          ISPLIT= 8
      -6: X=0.14690000 Y=0.91310000 Z=0.67580000
      -6: X=0.91310000 Y=0.85310000 Z=0.32420000
      -6: X=0.85310000 Y=0.08690000 Z=0.67580000
F          NPT=  781  R0=.000100000 RMT= 1.58        Z:   9.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000