H   LATTICE,NONEQUIV.ATOMS   6  164 P-3m1                                      
MODE OF CALC=RELA unit=bohr                                                    
 10.382533 10.382533 13.249815 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= 2.50000     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=0.33333333 Y=0.66666667 Z=0.66250000
          MULT= 2          ISPLIT= 4
      -2: X=0.66666667 Y=0.33333333 Z=0.33750000
Sr         NPT=  781  R0=.000010000 RMT= 2.27        Z:  38.00000              
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=0.00000000 Z=0.50000000
          MULT= 1          ISPLIT= 4
Mg         NPT=  781  R0=.000100000 RMT= 1.98        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  -4: X=0.33333333 Y=0.66666667 Z=0.22980000
          MULT= 2          ISPLIT= 4
      -4: X=0.66666667 Y=0.33333333 Z=0.77020000
Si         NPT=  781  R0=.000100000 RMT= 1.36        Z:  14.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -5: X=0.33333333 Y=0.66666667 Z=0.00700000
          MULT= 2          ISPLIT= 4
      -5: X=0.66666667 Y=0.33333333 Z=0.99300000
O          NPT=  781  R0=.000100000 RMT= 1.58        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=0.18050000 Y=0.81950000 Z=0.32450000
          MULT= 6          ISPLIT= 8
      -6: X=0.81950000 Y=0.18050000 Z=0.67550000
      -6: X=0.18050000 Y=0.36100000 Z=0.32450000
      -6: X=0.81950000 Y=0.63900000 Z=0.67550000
      -6: X=0.63900000 Y=0.81950000 Z=0.32450000
      -6: X=0.36100000 Y=0.18050000 Z=0.67550000
O          NPT=  781  R0=.000100000 RMT= 1.58        Z:   8.00000              
LOCAL ROT MATRIX:    0.0000000 0.5000000 0.8660254
                     0.0000000-0.8660254 0.5000000
                     1.0000000 0.0000000 0.0000000