R   LATTICE,NONEQUIV.ATOMS   6  161 R3c                                        
MODE OF CALC=RELA unit=bohr                                                    
  9.764215  9.764215 64.086281 90.000000 90.000000120.000000                   
ATOM  -1: X=0.00000000 Y=0.00000000 Z=0.00000000
          MULT= 2          ISPLIT= 4
      -1: X=0.50000000 Y=0.50000000 Z=0.50000000
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=0.25011000 Y=0.25011000 Z=0.25011000
          MULT= 2          ISPLIT= 4
      -2: X=0.75011000 Y=0.75011000 Z=0.75011000
Zr         NPT=  781  R0=.000010000 RMT= 2.04        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=0.11900000 Y=0.11900000 Z=0.11900000
          MULT= 2          ISPLIT= 4
      -3: X=0.61900000 Y=0.61900000 Z=0.61900000
B          NPT=  781  R0=.000100000 RMT= 1.18        Z:   5.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -4: X=0.38070000 Y=0.38070000 Z=0.38070000
          MULT= 2          ISPLIT= 4
      -4: X=0.88070000 Y=0.88070000 Z=0.88070000
B          NPT=  781  R0=.000100000 RMT= 1.18        Z:   5.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -5: X=0.42100000 Y=0.91460000 Z=0.02350000
          MULT= 6          ISPLIT= 8
      -5: X=0.91460000 Y=0.02350000 Z=0.42100000
      -5: X=0.92100000 Y=0.52350000 Z=0.41460000
      -5: X=0.02350000 Y=0.42100000 Z=0.91460000
      -5: X=0.52350000 Y=0.41460000 Z=0.92100000
      -5: X=0.41460000 Y=0.92100000 Z=0.52350000
O          NPT=  781  R0=.000100000 RMT= 1.38        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=0.58160000 Y=0.97519000 Z=0.08260000
          MULT= 6          ISPLIT= 8
      -6: X=0.97519000 Y=0.08260000 Z=0.58160000
      -6: X=0.08160000 Y=0.58260000 Z=0.47519000
      -6: X=0.08260000 Y=0.58160000 Z=0.97519000
      -6: X=0.58260000 Y=0.47519000 Z=0.08160000
      -6: X=0.47519000 Y=0.08160000 Z=0.58260000
O          NPT=  781  R0=.000100000 RMT= 1.38        Z:   8.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000