B   LATTICE,NONEQUIV.ATOMS   8  140 I4/mcm                                     
MODE OF CALC=RELA unit=bohr                                                    
 29.400359 29.400359 21.194979 90.000000 90.000000 90.000000                   
ATOM  -1: X=0.62509000 Y=0.12509000 Z=0.20241000
          MULT= 8          ISPLIT= 8
      -1: X=0.37491000 Y=0.87491000 Z=0.79759000
      -1: X=0.87491000 Y=0.62509000 Z=0.20241000
      -1: X=0.12509000 Y=0.37491000 Z=0.79759000
      -1: X=0.37491000 Y=0.87491000 Z=0.20241000
      -1: X=0.62509000 Y=0.12509000 Z=0.79759000
      -1: X=0.12509000 Y=0.37491000 Z=0.20241000
      -1: X=0.87491000 Y=0.62509000 Z=0.79759000
Ba         NPT=  781  R0=.000010000 RMT= 2.50000     Z:  56.00000              
LOCAL ROT MATRIX:    0.0000000-0.7071068-0.7071068
                     0.0000000-0.7071068 0.7071068
                    -1.0000000 0.0000000 0.0000000
ATOM  -2: X=0.23004000 Y=0.73004000 Z=0.00000000
          MULT= 4          ISPLIT= 8
      -2: X=0.76996000 Y=0.26996000 Z=0.00000000
      -2: X=0.26996000 Y=0.23004000 Z=0.00000000
      -2: X=0.73004000 Y=0.76996000 Z=0.00000000
Ba         NPT=  781  R0=.000010000 RMT= 2.50000     Z:  56.00000              
LOCAL ROT MATRIX:    0.0000000-0.7071068 0.7071068
                     0.0000000 0.7071068 0.7071068
                    -1.0000000 0.0000000 0.0000000
ATOM  -3: X=0.00000000 Y=0.00000000 Z=0.00000000
          MULT= 2          ISPLIT=-2
      -3: X=0.00000000 Y=0.00000000 Z=0.50000000
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=0.12729000 Y=0.12729000 Z=0.25000000
          MULT= 8          ISPLIT= 8
      -4: X=0.87271000 Y=0.87271000 Z=0.75000000
      -4: X=0.87271000 Y=0.12729000 Z=0.25000000
      -4: X=0.12729000 Y=0.87271000 Z=0.75000000
      -4: X=0.87271000 Y=0.12729000 Z=0.75000000
      -4: X=0.12729000 Y=0.87271000 Z=0.25000000
      -4: X=0.87271000 Y=0.87271000 Z=0.25000000
      -4: X=0.12729000 Y=0.12729000 Z=0.75000000
Ba         NPT=  781  R0=.000010000 RMT= 2.50000     Z:  56.00000              
LOCAL ROT MATRIX:    0.0000000 0.7071068 0.7071068
                     0.0000000-0.7071068 0.7071068
                     1.0000000 0.0000000 0.0000000
ATOM  -5: X=0.06554000 Y=0.56554000 Z=0.00000000
          MULT= 4          ISPLIT= 8
      -5: X=0.93446000 Y=0.43446000 Z=0.00000000
      -5: X=0.43446000 Y=0.06554000 Z=0.00000000
      -5: X=0.56554000 Y=0.93446000 Z=0.00000000
In         NPT=  781  R0=.000010000 RMT= 2.50000     Z:  49.00000              
LOCAL ROT MATRIX:    0.0000000-0.7071068 0.7071068
                     0.0000000 0.7071068 0.7071068
                    -1.0000000 0.0000000 0.0000000
ATOM  -6: X=0.24385000 Y=0.00132000 Z=0.00000000
          MULT= 8          ISPLIT= 8
      -6: X=0.75615000 Y=0.99868000 Z=0.00000000
      -6: X=0.99868000 Y=0.24385000 Z=0.00000000
      -6: X=0.00132000 Y=0.75615000 Z=0.00000000
      -6: X=0.75615000 Y=0.00132000 Z=0.50000000
      -6: X=0.24385000 Y=0.99868000 Z=0.50000000
      -6: X=0.99868000 Y=0.75615000 Z=0.50000000
      -6: X=0.00132000 Y=0.24385000 Z=0.50000000
In         NPT=  781  R0=.000010000 RMT= 2.50000     Z:  49.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -7: X=0.25000000 Y=0.25000000 Z=0.25000000
          MULT= 4          ISPLIT= 8
      -7: X=0.75000000 Y=0.25000000 Z=0.25000000
      -7: X=0.75000000 Y=0.25000000 Z=0.75000000
      -7: X=0.75000000 Y=0.75000000 Z=0.25000000
O          NPT=  781  R0=.000100000 RMT= 2.50000     Z:   8.00000              
LOCAL ROT MATRIX:    0.0000000 0.7071068 0.7071068
                     0.0000000-0.7071068 0.7071068
                     1.0000000 0.0000000 0.0000000
ATOM  -8: X=0.00000000 Y=0.00000000 Z=0.25000000
          MULT= 2          ISPLIT=-2
      -8: X=0.00000000 Y=0.00000000 Z=0.75000000
O          NPT=  781  R0=.000100000 RMT= 2.50000     Z:   8.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000