B   LATTICE,NONEQUIV.ATOMS   3   88 I41/a                                      
MODE OF CALC=RELA unit=bohr                                                    
  9.586581  9.586581 22.098457 90.000000 90.000000 90.000000                   
ATOM  -1: X=0.00000000 Y=0.25000000 Z=0.12500000
          MULT= 2          ISPLIT=-2
      -1: X=0.00000000 Y=0.75000000 Z=0.87500000
Ca         NPT=  781  R0=.000050000 RMT= 1.56        Z:  20.00000              
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=0.25000000 Z=0.62500000
          MULT= 2          ISPLIT=-2
      -2: X=0.00000000 Y=0.75000000 Z=0.37500000
Se         NPT=  781  R0=.000050000 RMT= 2.41        Z:  34.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -3: X=0.13390000 Y=0.00777000 Z=0.20159000
          MULT= 8          ISPLIT= 8
      -3: X=0.86610000 Y=0.99223000 Z=0.79841000
      -3: X=0.24223000 Y=0.88390000 Z=0.95159000
      -3: X=0.25777000 Y=0.61610000 Z=0.54841000
      -3: X=0.86610000 Y=0.49223000 Z=0.20159000
      -3: X=0.13390000 Y=0.50777000 Z=0.79841000
      -3: X=0.25777000 Y=0.11610000 Z=0.45159000
      -3: X=0.24223000 Y=0.38390000 Z=0.04841000
O          NPT=  781  R0=.000100000 RMT= 1.56        Z:   8.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000