B   LATTICE,NONEQUIV.ATOMS   8  139 I4/mmm                                     
MODE OF CALC=RELA unit=bohr                                                    
  7.345743  7.345743 54.150102 90.000000 90.000000 90.000000                   
ATOM  -1: X=0.00000000 Y=0.00000000 Z=0.28200000
          MULT= 2          ISPLIT=-2
      -1: X=0.00000000 Y=0.00000000 Z=0.71800000
Na         NPT=  781  R0=.000100000 RMT= 2.15        Z:  11.00000              
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=0.42000000
          MULT= 2          ISPLIT=-2
      -2: X=0.00000000 Y=0.00000000 Z=0.58000000
Ca         NPT=  781  R0=.000050000 RMT= 2.15        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=0.00000000
          MULT= 1          ISPLIT=-2
Ta         NPT=  781  R0=.000005000 RMT= 1.64        Z:  73.00000              
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=0.14520000
          MULT= 2          ISPLIT=-2
      -4: X=0.00000000 Y=0.00000000 Z=0.85480000
Ta         NPT=  781  R0=.000005000 RMT= 1.64        Z:  73.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -5: X=0.00000000 Y=0.50000000 Z=0.00000000
          MULT= 2          ISPLIT= 8
      -5: X=0.50000000 Y=0.00000000 Z=0.00000000
O          NPT=  781  R0=.000100000 RMT= 1.41        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  -6: X=0.00000000 Y=0.00000000 Z=0.06700000
          MULT= 2          ISPLIT=-2
      -6: X=0.00000000 Y=0.00000000 Z=0.93300000
O          NPT=  781  R0=.000100000 RMT= 1.41        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  -7: X=0.00000000 Y=0.50000000 Z=0.12200000
          MULT= 4          ISPLIT= 8
      -7: X=0.00000000 Y=0.50000000 Z=0.87800000
      -7: X=0.50000000 Y=0.00000000 Z=0.12200000
      -7: X=0.50000000 Y=0.00000000 Z=0.87800000
O          NPT=  781  R0=.000100000 RMT= 1.41        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  -8: X=0.00000000 Y=0.00000000 Z=0.20200000
          MULT= 2          ISPLIT=-2
      -8: X=0.00000000 Y=0.00000000 Z=0.79800000
O          NPT=  781  R0=.000100000 RMT= 1.41        Z:   8.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000