B   LATTICE,NONEQUIV.ATOMS   6  139 I4/mmm                                     
MODE OF CALC=RELA unit=bohr                                                    
  7.555125  7.555125 59.280709 90.000000 90.000000 90.000000                   
ATOM  -1: X=0.00000000 Y=0.00000000 Z=0.00000000
          MULT= 1          ISPLIT=-2
Ba         NPT=  781  R0=.000010000 RMT= 2.28        Z:  56.00000              
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=0.42390000
          MULT= 2          ISPLIT=-2
      -2: X=0.00000000 Y=0.00000000 Z=0.57610000
Bi         NPT=  781  R0=.000005000 RMT= 2.31        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  -3: X=0.00000000 Y=0.00000000 Z=0.29910000
          MULT= 2          ISPLIT=-2
      -3: X=0.00000000 Y=0.00000000 Z=0.70090000
Bi         NPT=  781  R0=.000005000 RMT= 2.31        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  -4: X=0.00000000 Y=0.00000000 Z=0.11300000
          MULT= 2          ISPLIT=-2
      -4: X=0.00000000 Y=0.00000000 Z=0.88700000
Cl         NPT=  781  R0=.000100000 RMT= 2.50000     Z:  17.00000              
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=0.04400000
          MULT= 4          ISPLIT= 8
      -5: X=0.00000000 Y=0.50000000 Z=0.95600000
      -5: X=0.50000000 Y=0.00000000 Z=0.04400000
      -5: X=0.50000000 Y=0.00000000 Z=0.95600000
O          NPT=  781  R0=.000100000 RMT= 1.89        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=0.50000000 Z=0.25000000
          MULT= 2          ISPLIT=-2
      -6: X=0.00000000 Y=0.50000000 Z=0.75000000
O          NPT=  781  R0=.000100000 RMT= 1.89        Z:   8.00000              
LOCAL ROT MATRIX:    0.7071068-0.7071068 0.0000000
                     0.7071068 0.7071068 0.0000000
                     0.0000000 0.0000000 1.0000000