P   LATTICE,NONEQUIV.ATOMS   6  205 Pa-3                                       
MODE OF CALC=RELA unit=bohr                                                    
 18.709989 18.709989 18.709989 90.000000 90.000000 90.000000                   
ATOM  -1: X=0.22413000 Y=0.22413000 Z=0.22413000
          MULT= 8          ISPLIT= 4
      -1: X=0.77587000 Y=0.77587000 Z=0.77587000
      -1: X=0.27587000 Y=0.77587000 Z=0.72413000
      -1: X=0.72413000 Y=0.22413000 Z=0.27587000
      -1: X=0.72413000 Y=0.27587000 Z=0.77587000
      -1: X=0.27587000 Y=0.72413000 Z=0.22413000
      -1: X=0.77587000 Y=0.72413000 Z=0.27587000
      -1: X=0.22413000 Y=0.27587000 Z=0.72413000
Ta         NPT=  781  R0=.000005000 RMT= 1.89        Z:  73.00000              
LOCAL ROT MATRIX:    0.7071068 0.4082483 0.5773503
                    -0.7071068 0.4082483 0.5773503
                     0.0000000-0.8164966 0.5773503
ATOM  -2: X=0.00000000 Y=0.00000000 Z=0.00000000
          MULT= 4          ISPLIT= 4
      -2: X=0.50000000 Y=0.00000000 Z=0.50000000
      -2: X=0.50000000 Y=0.50000000 Z=0.00000000
      -2: X=0.00000000 Y=0.50000000 Z=0.50000000
Ba         NPT=  781  R0=.000010000 RMT= 2.49        Z:  56.00000              
LOCAL ROT MATRIX:    0.7071068 0.4082483 0.5773503
                    -0.7071068 0.4082483 0.5773503
                     0.0000000-0.8164966 0.5773503
ATOM  -3: X=0.50000000 Y=0.50000000 Z=0.50000000
          MULT= 4          ISPLIT= 4
      -3: X=0.00000000 Y=0.50000000 Z=0.00000000
      -3: X=0.00000000 Y=0.00000000 Z=0.50000000
      -3: X=0.50000000 Y=0.00000000 Z=0.00000000
Ba         NPT=  781  R0=.000010000 RMT= 2.49        Z:  56.00000              
LOCAL ROT MATRIX:    0.7071068 0.4082483 0.5773503
                    -0.7071068 0.4082483 0.5773503
                     0.0000000-0.8164966 0.5773503
ATOM  -4: X=0.05590000 Y=0.11680000 Z=0.25800000
          MULT=24          ISPLIT= 8
      -4: X=0.94410000 Y=0.88320000 Z=0.74200000
      -4: X=0.44410000 Y=0.88320000 Z=0.75800000
      -4: X=0.55590000 Y=0.11680000 Z=0.24200000
      -4: X=0.55590000 Y=0.38320000 Z=0.74200000
      -4: X=0.44410000 Y=0.61680000 Z=0.25800000
      -4: X=0.25800000 Y=0.05590000 Z=0.11680000
      -4: X=0.74200000 Y=0.94410000 Z=0.88320000
      -4: X=0.94410000 Y=0.61680000 Z=0.24200000
      -4: X=0.05590000 Y=0.38320000 Z=0.75800000
      -4: X=0.24200000 Y=0.94410000 Z=0.61680000
      -4: X=0.75800000 Y=0.05590000 Z=0.38320000
      -4: X=0.75800000 Y=0.44410000 Z=0.88320000
      -4: X=0.24200000 Y=0.55590000 Z=0.11680000
      -4: X=0.74200000 Y=0.55590000 Z=0.38320000
      -4: X=0.25800000 Y=0.44410000 Z=0.61680000
      -4: X=0.11680000 Y=0.25800000 Z=0.05590000
      -4: X=0.88320000 Y=0.74200000 Z=0.94410000
      -4: X=0.38320000 Y=0.74200000 Z=0.55590000
      -4: X=0.61680000 Y=0.25800000 Z=0.44410000
      -4: X=0.61680000 Y=0.24200000 Z=0.94410000
      -4: X=0.38320000 Y=0.75800000 Z=0.05590000
      -4: X=0.88320000 Y=0.75800000 Z=0.44410000
      -4: X=0.11680000 Y=0.24200000 Z=0.55590000
F          NPT=  781  R0=.000100000 RMT= 1.71        Z:   9.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -5: X=0.10250000 Y=0.36420000 Z=0.27910000
          MULT=24          ISPLIT= 8
      -5: X=0.89750000 Y=0.63580000 Z=0.72090000
      -5: X=0.39750000 Y=0.63580000 Z=0.77910000
      -5: X=0.60250000 Y=0.36420000 Z=0.22090000
      -5: X=0.60250000 Y=0.13580000 Z=0.72090000
      -5: X=0.39750000 Y=0.86420000 Z=0.27910000
      -5: X=0.27910000 Y=0.10250000 Z=0.36420000
      -5: X=0.72090000 Y=0.89750000 Z=0.63580000
      -5: X=0.89750000 Y=0.86420000 Z=0.22090000
      -5: X=0.10250000 Y=0.13580000 Z=0.77910000
      -5: X=0.22090000 Y=0.89750000 Z=0.86420000
      -5: X=0.77910000 Y=0.10250000 Z=0.13580000
      -5: X=0.77910000 Y=0.39750000 Z=0.63580000
      -5: X=0.22090000 Y=0.60250000 Z=0.36420000
      -5: X=0.72090000 Y=0.60250000 Z=0.13580000
      -5: X=0.27910000 Y=0.39750000 Z=0.86420000
      -5: X=0.36420000 Y=0.27910000 Z=0.10250000
      -5: X=0.63580000 Y=0.72090000 Z=0.89750000
      -5: X=0.13580000 Y=0.72090000 Z=0.60250000
      -5: X=0.86420000 Y=0.27910000 Z=0.39750000
      -5: X=0.86420000 Y=0.22090000 Z=0.89750000
      -5: X=0.13580000 Y=0.77910000 Z=0.10250000
      -5: X=0.63580000 Y=0.77910000 Z=0.39750000
      -5: X=0.36420000 Y=0.22090000 Z=0.60250000
F          NPT=  781  R0=.000100000 RMT= 1.71        Z:   9.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -6: X=0.33590000 Y=0.33590000 Z=0.33590000
          MULT= 8          ISPLIT= 4
      -6: X=0.66410000 Y=0.66410000 Z=0.66410000
      -6: X=0.16410000 Y=0.66410000 Z=0.83590000
      -6: X=0.83590000 Y=0.33590000 Z=0.16410000
      -6: X=0.83590000 Y=0.16410000 Z=0.66410000
      -6: X=0.16410000 Y=0.83590000 Z=0.33590000
      -6: X=0.66410000 Y=0.83590000 Z=0.16410000
      -6: X=0.33590000 Y=0.16410000 Z=0.83590000
F          NPT=  781  R0=.000100000 RMT= 1.71        Z:   9.00000              
LOCAL ROT MATRIX:    0.7071068 0.4082483 0.5773503
                    -0.7071068 0.4082483 0.5773503
                     0.0000000-0.8164966 0.5773503