P   LATTICE,NONEQUIV.ATOMS   6   14 P21/n                                      
MODE OF CALC=RELA unit=bohr                                                    
 17.705033 17.737725 17.384158 90.000000 90.000000108.250000                   
ATOM  -1: X=0.03660000 Y=0.58284000 Z=0.21350000
          MULT= 4          ISPLIT= 8
      -1: X=0.96340000 Y=0.41716000 Z=0.78650000
      -1: X=0.46340000 Y=0.91716000 Z=0.71350000
      -1: X=0.53660000 Y=0.08284000 Z=0.28650000
Ba         NPT=  781  R0=.000010000 RMT= 2.23        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=0.20964000 Y=0.08591000 Z=0.08884000
          MULT= 4          ISPLIT= 8
      -2: X=0.79036000 Y=0.91409000 Z=0.91116000
      -2: X=0.29036000 Y=0.41409000 Z=0.58884000
      -2: X=0.70964000 Y=0.58591000 Z=0.41116000
K          NPT=  781  R0=.000050000 RMT= 1.91        Z:  19.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -3: X=0.12584000 Y=0.25246000 Z=0.45101000
          MULT= 4          ISPLIT= 8
      -3: X=0.87416000 Y=0.74754000 Z=0.54899000
      -3: X=0.37416000 Y=0.24754000 Z=0.95101000
      -3: X=0.62584000 Y=0.75246000 Z=0.04899000
Sb         NPT=  781  R0=.000010000 RMT= 2.22        Z:  51.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -4: X=0.09136000 Y=0.13970000 Z=0.70516000
          MULT= 4          ISPLIT= 8
      -4: X=0.90864000 Y=0.86030000 Z=0.29484000
      -4: X=0.40864000 Y=0.36030000 Z=0.20516000
      -4: X=0.59136000 Y=0.63970000 Z=0.79484000
Se         NPT=  781  R0=.000050000 RMT= 1.99        Z:  34.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -5: X=0.27699000 Y=0.46346000 Z=0.01666000
          MULT= 4          ISPLIT= 8
      -5: X=0.72301000 Y=0.53654000 Z=0.98334000
      -5: X=0.22301000 Y=0.03654000 Z=0.51666000
      -5: X=0.77699000 Y=0.96346000 Z=0.48334000
Se         NPT=  781  R0=.000050000 RMT= 1.99        Z:  34.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -6: X=0.38260000 Y=0.22886000 Z=0.39628000
          MULT= 4          ISPLIT= 8
      -6: X=0.61740000 Y=0.77114000 Z=0.60372000
      -6: X=0.11740000 Y=0.27114000 Z=0.89628000
      -6: X=0.88260000 Y=0.72886000 Z=0.10372000
Se         NPT=  781  R0=.000050000 RMT= 1.99        Z:  34.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000