H   LATTICE,NONEQUIV.ATOMS   6  147 P-3                                        
MODE OF CALC=RELA unit=bohr                                                    
 10.254599 10.254599 12.851083 90.000000 90.000000120.000000                   
ATOM  -1: X=0.00000000 Y=0.00000000 Z=0.50000000
          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=0.15940000
          MULT= 2          ISPLIT= 4
      -2: X=0.66666667 Y=0.33333333 Z=0.84060000
Ca         NPT=  781  R0=.000050000 RMT= 2.13        Z:  20.00000              
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=0.00000000
          MULT= 1          ISPLIT= 4
Mg         NPT=  781  R0=.000100000 RMT= 1.96        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=0.72710000
          MULT= 2          ISPLIT= 4
      -4: X=0.66666667 Y=0.33333333 Z=0.27290000
Si         NPT=  781  R0=.000100000 RMT= 1.38        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=0.49300000
          MULT= 2          ISPLIT= 4
      -5: X=0.66666667 Y=0.33333333 Z=0.50700000
O          NPT=  781  R0=.000100000 RMT= 1.61        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=0.35970000 Y=0.12760000 Z=0.17450000
          MULT= 6          ISPLIT= 8
      -6: X=0.64030000 Y=0.87240000 Z=0.82550000
      -6: X=0.87240000 Y=0.23210000 Z=0.17450000
      -6: X=0.12760000 Y=0.76790000 Z=0.82550000
      -6: X=0.76790000 Y=0.64030000 Z=0.17450000
      -6: X=0.23210000 Y=0.35970000 Z=0.82550000
O          NPT=  781  R0=.000100000 RMT= 1.61        Z:   8.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000