P   LATTICE,NONEQUIV.ATOMS  12   29 Pca21                                      
MODE OF CALC=RELA unit=bohr                                                    
 27.937711  7.418120 26.301208 90.000000 90.000000 90.000000                   
ATOM  -1: X=0.33176000 Y=0.69880000 Z=0.01512000
          MULT= 4          ISPLIT= 8
      -1: X=0.66824000 Y=0.30120000 Z=0.51512000
      -1: X=0.16824000 Y=0.69880000 Z=0.51512000
      -1: X=0.83176000 Y=0.30120000 Z=0.01512000
C          NPT=  781  R0=.000100000 RMT= 1.05        Z:   6.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -2: X=0.67324000 Y=0.26580000 Z=0.00243000
          MULT= 4          ISPLIT= 8
      -2: X=0.32676000 Y=0.73420000 Z=0.50243000
      -2: X=0.82676000 Y=0.26580000 Z=0.50243000
      -2: X=0.17324000 Y=0.73420000 Z=0.00243000
C          NPT=  781  R0=.000100000 RMT= 1.05        Z:   6.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -3: X=0.38805000 Y=0.18070000 Z=0.24564000
          MULT= 4          ISPLIT= 8
      -3: X=0.61195000 Y=0.81930000 Z=0.74564000
      -3: X=0.11195000 Y=0.18070000 Z=0.74564000
      -3: X=0.88805000 Y=0.81930000 Z=0.24564000
C          NPT=  781  R0=.000100000 RMT= 1.05        Z:   6.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -4: X=0.22994000 Y=0.23480000 Z=0.25737000
          MULT= 4          ISPLIT= 8
      -4: X=0.77006000 Y=0.76520000 Z=0.75737000
      -4: X=0.27006000 Y=0.23480000 Z=0.75737000
      -4: X=0.72994000 Y=0.76520000 Z=0.25737000
C          NPT=  781  R0=.000100000 RMT= 1.05        Z:   6.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -5: X=0.61149000 Y=0.09480000 Z=0.05228000
          MULT= 4          ISPLIT= 8
      -5: X=0.38851000 Y=0.90520000 Z=0.55228000
      -5: X=0.88851000 Y=0.09480000 Z=0.55228000
      -5: X=0.11149000 Y=0.90520000 Z=0.05228000
F          NPT=  781  R0=.000100000 RMT= 1.33        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=0.16884000 Y=0.40830000 Z=0.20850000
          MULT= 4          ISPLIT= 8
      -6: X=0.83116000 Y=0.59170000 Z=0.70850000
      -6: X=0.33116000 Y=0.40830000 Z=0.70850000
      -6: X=0.66884000 Y=0.59170000 Z=0.20850000
F          NPT=  781  R0=.000100000 RMT= 1.33        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  -7: X=0.75802000 Y=0.18610000 Z=0.03584000
          MULT= 4          ISPLIT= 8
      -7: X=0.24198000 Y=0.81390000 Z=0.53584000
      -7: X=0.74198000 Y=0.18610000 Z=0.53584000
      -7: X=0.25802000 Y=0.81390000 Z=0.03584000
N          NPT=  781  R0=.000100000 RMT= 1.17        Z:   7.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -8: X=0.31496000 Y=0.30350000 Z=0.22424000
          MULT= 4          ISPLIT= 8
      -8: X=0.68504000 Y=0.69650000 Z=0.72424000
      -8: X=0.18504000 Y=0.30350000 Z=0.72424000
      -8: X=0.81496000 Y=0.69650000 Z=0.22424000
N          NPT=  781  R0=.000100000 RMT= 1.17        Z:   7.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -9: X=0.34799000 Y=0.54480000 Z=0.44101000
          MULT= 4          ISPLIT= 8
      -9: X=0.65201000 Y=0.45520000 Z=0.94101000
      -9: X=0.15201000 Y=0.54480000 Z=0.94101000
      -9: X=0.84799000 Y=0.45520000 Z=0.44101000
O          NPT=  781  R0=.000100000 RMT= 1.16        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 -10: X=0.20838000 Y=0.04630000 Z=0.31960000
          MULT= 4          ISPLIT= 8
     -10: X=0.79162000 Y=0.95370000 Z=0.81960000
     -10: X=0.29162000 Y=0.04630000 Z=0.81960000
     -10: X=0.70838000 Y=0.95370000 Z=0.31960000
O          NPT=  781  R0=.000100000 RMT= 1.16        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 -11: X=0.07048000 Y=0.57839000 Z=0.49705000
          MULT= 4          ISPLIT= 8
     -11: X=0.92952000 Y=0.42161000 Z=0.99705000
     -11: X=0.42952000 Y=0.57839000 Z=0.99705000
     -11: X=0.57048000 Y=0.42161000 Z=0.49705000
S          NPT=  781  R0=.000100000 RMT= 1.48        Z:  16.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM -12: X=0.48470000 Y=0.05175000 Z=0.26436000
          MULT= 4          ISPLIT= 8
     -12: X=0.51530000 Y=0.94825000 Z=0.76436000
     -12: X=0.01530000 Y=0.05175000 Z=0.76436000
     -12: X=0.98470000 Y=0.94825000 Z=0.26436000
S          NPT=  781  R0=.000100000 RMT= 1.48        Z:  16.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000