P   LATTICE,NONEQUIV.ATOMS   8  123 P4/mmm                                     
MODE OF CALC=RELA unit=bohr                                                    
  7.927401  7.927401 23.481737 90.000000 90.000000 90.000000                   
ATOM  -1: X=0.50000000 Y=0.50000000 Z=0.00000000
          MULT= 1          ISPLIT=-2
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  -2: X=0.00000000 Y=0.00000000 Z=0.50000000
          MULT= 1          ISPLIT=-2
Nb         NPT=  781  R0=.000010000 RMT= 2.06        Z:  41.00000              
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=0.50000000 Z=0.32910000
          MULT= 4          ISPLIT= 8
      -3: X=0.00000000 Y=0.50000000 Z=0.67090000
      -3: X=0.50000000 Y=0.00000000 Z=0.32910000
      -3: X=0.50000000 Y=0.00000000 Z=0.67090000
Nb         NPT=  781  R0=.000010000 RMT= 2.06        Z:  41.00000              
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=0.16810000
          MULT= 2          ISPLIT=-2
      -4: X=0.00000000 Y=0.00000000 Z=0.83190000
Nb         NPT=  781  R0=.000010000 RMT= 2.06        Z:  41.00000              
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=0.50000000
          MULT= 2          ISPLIT= 8
      -5: X=0.50000000 Y=0.00000000 Z=0.50000000
O          NPT=  781  R0=.000100000 RMT= 1.86        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=0.50000000 Y=0.50000000 Z=0.33500000
          MULT= 2          ISPLIT=-2
      -6: X=0.50000000 Y=0.50000000 Z=0.66500000
O          NPT=  781  R0=.000100000 RMT= 1.86        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=0.16000000
          MULT= 4          ISPLIT= 8
      -7: X=0.00000000 Y=0.50000000 Z=0.84000000
      -7: X=0.50000000 Y=0.00000000 Z=0.16000000
      -7: X=0.50000000 Y=0.00000000 Z=0.84000000
O          NPT=  781  R0=.000100000 RMT= 1.86        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=0.00000000
          MULT= 1          ISPLIT=-2
O          NPT=  781  R0=.000100000 RMT= 1.86        Z:   8.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000