CXZ LATTICE,NONEQUIV.ATOMS   7    5 B2                                         
MODE OF CALC=RELA unit=bohr                                                    
 16.389595 11.920392 18.488892 90.000000 90.000000 80.830000                   
ATOM  -1: X=0.00000000 Y=0.50000000 Z=0.14690000
          MULT= 1          ISPLIT= 8
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  -2: X=0.00000000 Y=0.00000000 Z=0.55482000
          MULT= 1          ISPLIT= 8
Sc         NPT=  781  R0=.000050000 RMT= 2.50000     Z:  21.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -3: X=0.66416000 Y=0.29681000 Z=0.02717000
          MULT= 2          ISPLIT= 8
      -3: X=0.33584000 Y=0.70319000 Z=0.02717000
S          NPT=  781  R0=.000100000 RMT= 1.93        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  -4: X=0.79645000 Y=0.17360000 Z=0.37865000
          MULT= 2          ISPLIT= 8
      -4: X=0.20355000 Y=0.82640000 Z=0.37865000
S          NPT=  781  R0=.000100000 RMT= 1.93        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  -5: X=0.00000000 Y=0.00000000 Z=0.03560000
          MULT= 1          ISPLIT= 8
S          NPT=  781  R0=.000100000 RMT= 1.93        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  -6: X=0.36118000 Y=0.25040000 Z=0.24217000
          MULT= 2          ISPLIT= 8
      -6: X=0.63882000 Y=0.74960000 Z=0.24217000
S          NPT=  781  R0=.000100000 RMT= 1.93        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  -7: X=0.30230000 Y=0.08960000 Z=0.40581000
          MULT= 2          ISPLIT= 8
      -7: X=0.69770000 Y=0.91040000 Z=0.40581000
P          NPT=  781  R0=.000100000 RMT= 1.83        Z:  15.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000