B   LATTICE,NONEQUIV.ATOMS   4  139 I4/mmm                                     
MODE OF CALC=RELA unit=bohr                                                    
  7.118598  7.118598 40.988160 90.000000 90.000000 90.000000                   
ATOM  -1: X=0.00000000 Y=0.00000000 Z=0.19000000
          MULT= 2          ISPLIT=-2
      -1: X=0.00000000 Y=0.00000000 Z=0.81000000
Bi         NPT=  781  R0=.000005000 RMT= 2.37        Z:  83.00000              
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= 2          ISPLIT=-2
      -2: X=0.00000000 Y=0.50000000 Z=0.75000000
O          NPT=  781  R0=.000100000 RMT= 1.94        Z:   8.00000              
LOCAL ROT MATRIX:    0.7071068-0.7071068 0.0000000
                     0.7071068 0.7071068 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -3: X=0.00000000 Y=0.00000000 Z=0.00000000
          MULT= 1          ISPLIT=-2
Ca         NPT=  781  R0=.000050000 RMT= 2.50000     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  -4: X=0.00000000 Y=0.00000000 Z=0.40000000
          MULT= 2          ISPLIT=-2
      -4: X=0.00000000 Y=0.00000000 Z=0.60000000
C          NPT=  781  R0=.000100000 RMT= 2.50000     Z:   6.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000