H   LATTICE,NONEQUIV.ATOMS   8  164 P-3m1                                      
MODE OF CALC=RELA unit=bohr                                                    
 10.951341 10.951341 22.282895 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=0.79170000
          MULT= 2          ISPLIT= 4
      -2: X=0.66666667 Y=0.33333333 Z=0.20830000
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  -3: X=0.33333333 Y=0.66666667 Z=0.42840000
          MULT= 2          ISPLIT= 4
      -3: X=0.66666667 Y=0.33333333 Z=0.57160000
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  -4: X=0.00000000 Y=0.00000000 Z=0.31740000
          MULT= 2          ISPLIT= 4
      -4: X=0.00000000 Y=0.00000000 Z=0.68260000
Nb         NPT=  781  R0=.000010000 RMT= 1.81        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  -5: X=0.33333333 Y=0.66666667 Z=0.10570000
          MULT= 2          ISPLIT= 4
      -5: X=0.66666667 Y=0.33333333 Z=0.89430000
Nb         NPT=  781  R0=.000010000 RMT= 1.81        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  -6: X=0.50000000 Y=0.00000000 Z=0.00000000
          MULT= 3          ISPLIT= 8
      -6: X=0.00000000 Y=0.50000000 Z=0.00000000
      -6: X=0.50000000 Y=0.50000000 Z=0.00000000
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  -7: X=0.17010000 Y=0.82990000 Z=0.19200000
          MULT= 6          ISPLIT= 8
      -7: X=0.82990000 Y=0.17010000 Z=0.80800000
      -7: X=0.17010000 Y=0.34020000 Z=0.19200000
      -7: X=0.82990000 Y=0.65980000 Z=0.80800000
      -7: X=0.65980000 Y=0.82990000 Z=0.19200000
      -7: X=0.34020000 Y=0.17010000 Z=0.80800000
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  -8: X=0.83610000 Y=0.16390000 Z=0.38710000
          MULT= 6          ISPLIT= 8
      -8: X=0.16390000 Y=0.83610000 Z=0.61290000
      -8: X=0.83610000 Y=0.67220000 Z=0.38710000
      -8: X=0.16390000 Y=0.32780000 Z=0.61290000
      -8: X=0.32780000 Y=0.16390000 Z=0.38710000
      -8: X=0.67220000 Y=0.83610000 Z=0.61290000
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