P   LATTICE,NONEQUIV.ATOMS   3   61 Pbca                                       
MODE OF CALC=RELA unit=bohr                                                    
 11.869370 14.531994 22.487741 90.000000 90.000000 90.000000                   
ATOM  -1: X=0.23560000 Y=0.31850000 Z=0.41030000
          MULT= 8          ISPLIT= 8
      -1: X=0.76440000 Y=0.68150000 Z=0.58970000
      -1: X=0.73560000 Y=0.31850000 Z=0.08970000
      -1: X=0.26440000 Y=0.68150000 Z=0.91030000
      -1: X=0.26440000 Y=0.81850000 Z=0.41030000
      -1: X=0.73560000 Y=0.18150000 Z=0.58970000
      -1: X=0.76440000 Y=0.81850000 Z=0.08970000
      -1: X=0.23560000 Y=0.18150000 Z=0.91030000
Cl         NPT=  781  R0=.000100000 RMT= 1.74        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  -2: X=0.22520000 Y=0.05020000 Z=0.14740000
          MULT= 8          ISPLIT= 8
      -2: X=0.77480000 Y=0.94980000 Z=0.85260000
      -2: X=0.72520000 Y=0.05020000 Z=0.35260000
      -2: X=0.27480000 Y=0.94980000 Z=0.64740000
      -2: X=0.27480000 Y=0.55020000 Z=0.14740000
      -2: X=0.72520000 Y=0.44980000 Z=0.85260000
      -2: X=0.77480000 Y=0.55020000 Z=0.35260000
      -2: X=0.22520000 Y=0.44980000 Z=0.64740000
Cl         NPT=  781  R0=.000100000 RMT= 1.74        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=0.11680000 Y=0.05840000 Z=0.01400000
          MULT= 8          ISPLIT= 8
      -3: X=0.88320000 Y=0.94160000 Z=0.98600000
      -3: X=0.61680000 Y=0.05840000 Z=0.48600000
      -3: X=0.38320000 Y=0.94160000 Z=0.51400000
      -3: X=0.38320000 Y=0.55840000 Z=0.01400000
      -3: X=0.61680000 Y=0.44160000 Z=0.98600000
      -3: X=0.88320000 Y=0.55840000 Z=0.48600000
      -3: X=0.11680000 Y=0.44160000 Z=0.51400000
B          NPT=  781  R0=.000100000 RMT= 1.50        Z:   5.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000