R   LATTICE,NONEQUIV.ATOMS   5  166 R-3m                                       
MODE OF CALC=RELA unit=bohr                                                    
 11.428498 11.428498 40.230382 90.000000 90.000000120.000000                   
ATOM  -1: X=0.00000000 Y=0.00000000 Z=0.00000000
          MULT= 1          ISPLIT= 4
Ba         NPT=  781  R0=.000010000 RMT= 2.36        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=0.19987000 Y=0.19987000 Z=0.19987000
          MULT= 2          ISPLIT= 4
      -2: X=0.80013000 Y=0.80013000 Z=0.80013000
Ba         NPT=  781  R0=.000010000 RMT= 2.36        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  -3: X=0.40525000 Y=0.40525000 Z=0.40525000
          MULT= 2          ISPLIT= 4
      -3: X=0.59475000 Y=0.59475000 Z=0.59475000
Nb         NPT=  781  R0=.000010000 RMT= 1.82        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=0.73040000 Y=0.23469000 Z=0.73040000
          MULT= 6          ISPLIT= 8
      -4: X=0.26960000 Y=0.76531000 Z=0.26960000
      -4: X=0.23469000 Y=0.73040000 Z=0.73040000
      -4: X=0.76531000 Y=0.26960000 Z=0.26960000
      -4: X=0.73040000 Y=0.73040000 Z=0.23469000
      -4: X=0.26960000 Y=0.26960000 Z=0.76531000
O          NPT=  781  R0=.000100000 RMT= 1.64        Z:   8.00000              
LOCAL ROT MATRIX:    0.0000000-0.5000000 0.8660254
                     0.0000000-0.8660254-0.5000000
                     1.0000000 0.0000000 0.0000000
ATOM  -5: X=0.31783000 Y=0.31783000 Z=0.31783000
          MULT= 2          ISPLIT= 4
      -5: X=0.68217000 Y=0.68217000 Z=0.68217000
O          NPT=  781  R0=.000100000 RMT= 1.64        Z:   8.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000