B   LATTICE,NONEQUIV.ATOMS   4  139 I4/mmm                                     
MODE OF CALC=RELA unit=bohr                                                    
  8.488650  8.488650 28.510298 90.000000 90.000000 90.000000                   
ATOM  -1: X=0.00000000 Y=0.50000000 Z=0.00000000
          MULT= 2          ISPLIT= 8
      -1: X=0.50000000 Y=0.00000000 Z=0.00000000
Ca         NPT=  781  R0=.000050000 RMT= 2.11        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=0.00000000 Z=0.17250000
          MULT= 2          ISPLIT=-2
      -2: X=0.00000000 Y=0.00000000 Z=0.82750000
Ca         NPT=  781  R0=.000050000 RMT= 2.11        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  -3: X=0.00000000 Y=0.00000000 Z=0.36610000
          MULT= 2          ISPLIT=-2
      -3: X=0.00000000 Y=0.00000000 Z=0.63390000
P          NPT=  781  R0=.000100000 RMT= 2.50000     Z:  15.00000              
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=0.00000000
          MULT= 1          ISPLIT=-2
O          NPT=  781  R0=.000100000 RMT= 2.11        Z:   8.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000