R   LATTICE,NONEQUIV.ATOMS   4  166 R-3m                                       
MODE OF CALC=RELA unit=bohr                                                    
 10.096807 10.096807 31.218275 90.000000 90.000000120.000000                   
ATOM  -1: X=0.22414000 Y=0.22414000 Z=0.22414000
          MULT= 2          ISPLIT= 4
      -1: X=0.77586000 Y=0.77586000 Z=0.77586000
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=0.00000000
          MULT= 1          ISPLIT= 4
Mg         NPT=  781  R0=.000100000 RMT= 1.99        Z:  12.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -3: X=0.40990000 Y=0.40990000 Z=0.40990000
          MULT= 2          ISPLIT= 4
      -3: X=0.59010000 Y=0.59010000 Z=0.59010000
B          NPT=  781  R0=.000100000 RMT= 1.20        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=0.73940000 Y=0.29169000 Z=0.73940000
          MULT= 6          ISPLIT= 8
      -4: X=0.26060000 Y=0.70831000 Z=0.26060000
      -4: X=0.29169000 Y=0.73940000 Z=0.73940000
      -4: X=0.70831000 Y=0.26060000 Z=0.26060000
      -4: X=0.73940000 Y=0.73940000 Z=0.29169000
      -4: X=0.26060000 Y=0.26060000 Z=0.70831000
O          NPT=  781  R0=.000100000 RMT= 1.39        Z:   8.00000              
LOCAL ROT MATRIX:    0.0000000-0.5000000 0.8660254
                     0.0000000-0.8660254-0.5000000
                     1.0000000 0.0000000 0.0000000