CXY LATTICE,NONEQUIV.ATOMS   5   63 Cmcm                                       
MODE OF CALC=RELA unit=bohr                                                    
 19.333788 15.801701 20.074561 90.000000 90.000000 90.000000                   
ATOM  -1: X=0.00000000 Y=0.02220000 Z=0.25000000
          MULT= 2          ISPLIT= 8
      -1: X=0.00000000 Y=0.97780000 Z=0.75000000
Tl         NPT=  781  R0=.000005000 RMT= 2.50000     Z:  81.00000              
LOCAL ROT MATRIX:    0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
                     1.0000000 0.0000000 0.0000000
ATOM  -2: X=0.28595000 Y=0.23548000 Z=0.25000000
          MULT= 4          ISPLIT= 8
      -2: X=0.71405000 Y=0.76452000 Z=0.75000000
      -2: X=0.71405000 Y=0.23548000 Z=0.25000000
      -2: X=0.28595000 Y=0.76452000 Z=0.75000000
Tl         NPT=  781  R0=.000005000 RMT= 2.50000     Z:  81.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -3: X=0.00000000 Y=0.29626000 Z=0.53741000
          MULT= 4          ISPLIT= 8
      -3: X=0.00000000 Y=0.70374000 Z=0.46259000
      -3: X=0.00000000 Y=0.29626000 Z=0.96259000
      -3: X=0.00000000 Y=0.70374000 Z=0.03741000
Tl         NPT=  781  R0=.000005000 RMT= 2.50000     Z:  81.00000              
LOCAL ROT MATRIX:    0.0000000 0.0000000 1.0000000
                     1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
ATOM  -4: X=0.00000000 Y=0.41210000 Z=0.25000000
          MULT= 2          ISPLIT= 8
      -4: X=0.00000000 Y=0.58790000 Z=0.75000000
Ca         NPT=  781  R0=.000050000 RMT= 2.50000     Z:  20.00000              
LOCAL ROT MATRIX:    0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
                     1.0000000 0.0000000 0.0000000
ATOM  -5: X=0.21390000 Y=0.00000000 Z=0.00000000
          MULT= 4          ISPLIT= 8
      -5: X=0.78610000 Y=0.00000000 Z=0.00000000
      -5: X=0.21390000 Y=0.00000000 Z=0.50000000
      -5: X=0.78610000 Y=0.00000000 Z=0.50000000
Ca         NPT=  781  R0=.000050000 RMT= 2.50000     Z:  20.00000              
LOCAL ROT MATRIX:    0.0000000 0.0000000 1.0000000
                     1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000