CXY LATTICE,NONEQUIV.ATOMS   7   66 Cccm    
MODE OF CALC=RELA unit=bohr
 16.506758 38.355771 27.705275 90.000000 90.000000 90.000000
ATOM  -1: X=0.00000000 Y=0.00000000 Z=0.00000000
          MULT= 2          ISPLIT=15
      -1: X=0.00000000 Y=0.00000000 Z=0.50000000
Th         NPT=  781  R0=.000005000 RMT=   2.00000   Z:  90.00000
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -2: X=0.00000000 Y=0.00000000 Z=0.25000000
          MULT= 2          ISPLIT=15
      -2: X=0.00000000 Y=0.00000000 Z=0.75000000
Th         NPT=  781  R0=.000005000 RMT=   2.00000   Z:  90.00000
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -3: X=0.17300000 Y=0.17160000 Z=0.00000000
          MULT= 4          ISPLIT=15
      -3: X=0.82700000 Y=0.82840000 Z=0.00000000
      -3: X=0.82700000 Y=0.17160000 Z=0.50000000
      -3: X=0.17300000 Y=0.82840000 Z=0.50000000
Th         NPT=  781  R0=.000005000 RMT=   2.00000   Z:  90.00000
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -4: X=0.25000000 Y=0.25000000 Z=0.18260000
          MULT= 4          ISPLIT=15
      -4: X=0.75000000 Y=0.75000000 Z=0.81740000
      -4: X=0.75000000 Y=0.25000000 Z=0.68260000
      -4: X=0.25000000 Y=0.75000000 Z=0.31740000
I          NPT=  781  R0=.000010000 RMT=   2.00000   Z:  53.00000
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -5: X=0.28940000 Y=0.04900000 Z=0.13020000
          MULT= 8          ISPLIT=15
      -5: X=0.71060000 Y=0.95100000 Z=0.86980000
      -5: X=0.28940000 Y=0.04900000 Z=0.86980000
      -5: X=0.71060000 Y=0.95100000 Z=0.13020000
      -5: X=0.71060000 Y=0.04900000 Z=0.63020000
      -5: X=0.28940000 Y=0.95100000 Z=0.36980000
      -5: X=0.71060000 Y=0.04900000 Z=0.36980000
      -5: X=0.28940000 Y=0.95100000 Z=0.63020000
I          NPT=  781  R0=.000010000 RMT=   2.00000   Z:  53.00000
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -6: X=0.11330000 Y=0.12270000 Z=0.37080000
          MULT= 8          ISPLIT=15
      -6: X=0.88670000 Y=0.87730000 Z=0.62920000
      -6: X=0.11330000 Y=0.12270000 Z=0.62920000
      -6: X=0.88670000 Y=0.87730000 Z=0.37080000
      -6: X=0.88670000 Y=0.12270000 Z=0.87080000
      -6: X=0.11330000 Y=0.87730000 Z=0.12920000
      -6: X=0.88670000 Y=0.12270000 Z=0.12920000
      -6: X=0.11330000 Y=0.87730000 Z=0.87080000
I          NPT=  781  R0=.000010000 RMT=   2.00000   Z:  53.00000
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -7: X=0.53180000 Y=0.19940000 Z=0.00000000
          MULT= 4          ISPLIT=15
      -7: X=0.46820000 Y=0.80060000 Z=0.00000000
      -7: X=0.46820000 Y=0.19940000 Z=0.50000000
      -7: X=0.53180000 Y=0.80060000 Z=0.50000000
I          NPT=  781  R0=.000010000 RMT=   2.00000   Z:  53.00000
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000