CXZ LATTICE,NONEQUIV.ATOMS   6   12 B2/m                                       
MODE OF CALC=RELA unit=bohr                                                    
 23.881792 19.849683  7.141464 90.000000 90.000000 72.469000                   
ATOM  -1: X=0.99659000 Y=0.13736000 Z=0.00000000
          MULT= 2          ISPLIT= 8
      -1: X=0.00341000 Y=0.86264000 Z=0.00000000
W          NPT=  781  R0=.000005000 RMT= 1.91        Z:  74.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -2: X=0.49670000 Y=0.13660000 Z=0.00000000
          MULT= 2          ISPLIT= 8
      -2: X=0.50330000 Y=0.86340000 Z=0.00000000
O          NPT=  781  R0=.000100000 RMT= 1.64        Z:   8.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -3: X=0.84105000 Y=0.05292000 Z=0.00000000
          MULT= 2          ISPLIT= 8
      -3: X=0.15895000 Y=0.94708000 Z=0.00000000
Cl         NPT=  781  R0=.000100000 RMT= 2.07        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  -4: X=0.85822000 Y=0.35053000 Z=0.00000000
          MULT= 2          ISPLIT= 8
      -4: X=0.14178000 Y=0.64947000 Z=0.00000000
Cl         NPT=  781  R0=.000100000 RMT= 2.07        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  -5: X=0.87050000 Y=0.74175000 Z=0.00000000
          MULT= 2          ISPLIT= 8
      -5: X=0.12950000 Y=0.25825000 Z=0.00000000
Cl         NPT=  781  R0=.000100000 RMT= 2.07        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  -6: X=0.00000000 Y=0.50000000 Z=0.50000000
          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