P   LATTICE,NONEQUIV.ATOMS   6   54 Pcca                                       
MODE OF CALC=RELA unit=bohr                                                    
 18.989858 10.913168 20.163378 90.000000 90.000000 90.000000                   
ATOM  -1: X=0.00000000 Y=0.39520000 Z=0.25000000
          MULT= 4          ISPLIT= 8
      -1: X=0.00000000 Y=0.60480000 Z=0.75000000
      -1: X=0.50000000 Y=0.39520000 Z=0.75000000
      -1: X=0.50000000 Y=0.60480000 Z=0.25000000
Ta         NPT=  781  R0=.000005000 RMT= 1.80        Z:  73.00000              
LOCAL ROT MATRIX:    0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
                     1.0000000 0.0000000 0.0000000
ATOM  -2: X=0.25000000 Y=0.00000000 Z=0.03730000
          MULT= 4          ISPLIT= 8
      -2: X=0.75000000 Y=0.00000000 Z=0.96270000
      -2: X=0.25000000 Y=0.00000000 Z=0.53730000
      -2: X=0.75000000 Y=0.00000000 Z=0.46270000
Cl         NPT=  781  R0=.000100000 RMT= 1.41        Z:  17.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -3: X=0.39260000 Y=0.38450000 Z=0.18150000
          MULT= 8          ISPLIT= 8
      -3: X=0.60740000 Y=0.61550000 Z=0.81850000
      -3: X=0.89260000 Y=0.38450000 Z=0.81850000
      -3: X=0.10740000 Y=0.61550000 Z=0.18150000
      -3: X=0.10740000 Y=0.38450000 Z=0.68150000
      -3: X=0.89260000 Y=0.61550000 Z=0.31850000
      -3: X=0.60740000 Y=0.38450000 Z=0.31850000
      -3: X=0.39260000 Y=0.61550000 Z=0.68150000
F          NPT=  781  R0=.000100000 RMT= 1.48        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  -4: X=0.10960000 Y=0.15600000 Z=0.17730000
          MULT= 8          ISPLIT= 8
      -4: X=0.89040000 Y=0.84400000 Z=0.82270000
      -4: X=0.60960000 Y=0.15600000 Z=0.82270000
      -4: X=0.39040000 Y=0.84400000 Z=0.17730000
      -4: X=0.39040000 Y=0.15600000 Z=0.67730000
      -4: X=0.60960000 Y=0.84400000 Z=0.32270000
      -4: X=0.89040000 Y=0.15600000 Z=0.32270000
      -4: X=0.10960000 Y=0.84400000 Z=0.67730000
F          NPT=  781  R0=.000100000 RMT= 1.48        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=0.10280000 Y=0.36970000 Z=0.39610000
          MULT= 8          ISPLIT= 8
      -5: X=0.89720000 Y=0.63030000 Z=0.60390000
      -5: X=0.60280000 Y=0.36970000 Z=0.60390000
      -5: X=0.39720000 Y=0.63030000 Z=0.39610000
      -5: X=0.39720000 Y=0.36970000 Z=0.89610000
      -5: X=0.60280000 Y=0.63030000 Z=0.10390000
      -5: X=0.89720000 Y=0.36970000 Z=0.10390000
      -5: X=0.10280000 Y=0.63030000 Z=0.89610000
F          NPT=  781  R0=.000100000 RMT= 1.48        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=0.34750000 Y=0.10950000 Z=0.44270000
          MULT= 8          ISPLIT= 8
      -6: X=0.65250000 Y=0.89050000 Z=0.55730000
      -6: X=0.84750000 Y=0.10950000 Z=0.55730000
      -6: X=0.15250000 Y=0.89050000 Z=0.44270000
      -6: X=0.15250000 Y=0.10950000 Z=0.94270000
      -6: X=0.84750000 Y=0.89050000 Z=0.05730000
      -6: X=0.65250000 Y=0.10950000 Z=0.05730000
      -6: X=0.34750000 Y=0.89050000 Z=0.94270000
F          NPT=  781  R0=.000100000 RMT= 1.48        Z:   9.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000