B   LATTICE,NONEQUIV.ATOMS   8   87 I4/m                                       
MODE OF CALC=RELA unit=bohr                                                    
 21.681773 21.681773 18.672762 90.000000 90.000000 90.000000                   
ATOM  -1: X=0.07181000 Y=0.18658000 Z=0.00000000
          MULT= 4          ISPLIT= 8
      -1: X=0.92819000 Y=0.81342000 Z=0.00000000
      -1: X=0.81342000 Y=0.07181000 Z=0.00000000
      -1: X=0.18658000 Y=0.92819000 Z=0.00000000
Zr         NPT=  781  R0=.000010000 RMT= 2.42        Z:  40.00000              
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=0.23442000
          MULT= 2          ISPLIT=-2
      -2: X=0.00000000 Y=0.00000000 Z=0.76558000
Zr         NPT=  781  R0=.000010000 RMT= 2.42        Z:  40.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -3: X=0.07923000 Y=0.20835000 Z=0.25556000
          MULT= 8          ISPLIT= 8
      -3: X=0.92077000 Y=0.79165000 Z=0.74444000
      -3: X=0.79165000 Y=0.07923000 Z=0.25556000
      -3: X=0.20835000 Y=0.92077000 Z=0.74444000
      -3: X=0.92077000 Y=0.79165000 Z=0.25556000
      -3: X=0.07923000 Y=0.20835000 Z=0.74444000
      -3: X=0.20835000 Y=0.92077000 Z=0.25556000
      -3: X=0.79165000 Y=0.07923000 Z=0.74444000
Cl         NPT=  781  R0=.000100000 RMT= 2.27        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  -4: X=0.28625000 Y=0.12703000 Z=0.00000000
          MULT= 4          ISPLIT= 8
      -4: X=0.71375000 Y=0.87297000 Z=0.00000000
      -4: X=0.87297000 Y=0.28625000 Z=0.00000000
      -4: X=0.12703000 Y=0.71375000 Z=0.00000000
Cl         NPT=  781  R0=.000100000 RMT= 2.27        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=0.14036000 Y=0.40773000 Z=0.00000000
          MULT= 4          ISPLIT= 8
      -5: X=0.85964000 Y=0.59227000 Z=0.00000000
      -5: X=0.59227000 Y=0.14036000 Z=0.00000000
      -5: X=0.40773000 Y=0.85964000 Z=0.00000000
Cl         NPT=  781  R0=.000100000 RMT= 2.27        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  -6: X=0.00000000 Y=0.00000000 Z=0.50000000
          MULT= 1          ISPLIT=-2
Cl         NPT=  781  R0=.000100000 RMT= 2.27        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  -7: X=0.00000000 Y=0.50000000 Z=0.25000000
          MULT= 2          ISPLIT=-2
      -7: X=0.00000000 Y=0.50000000 Z=0.75000000
Ba         NPT=  781  R0=.000010000 RMT= 2.50000     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  -8: X=0.00000000 Y=0.00000000 Z=0.00000000
          MULT= 1          ISPLIT=-2
B          NPT=  781  R0=.000100000 RMT= 1.89        Z:   5.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000