H   LATTICE,NONEQUIV.ATOMS   5  164 P-3m1                                      
MODE OF CALC=RELA unit=bohr                                                    
 10.814903 10.814903 13.636264 90.000000 90.000000120.000000                   
ATOM  -1: X=0.00000000 Y=0.00000000 Z=0.00000000
          MULT= 1          ISPLIT= 4
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=0.33333333 Y=0.66666667 Z=0.61310000
          MULT= 2          ISPLIT= 4
      -2: X=0.66666667 Y=0.33333333 Z=0.38690000
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=0.00000000 Z=0.50000000
          MULT= 1          ISPLIT= 4
Na         NPT=  781  R0=.000100000 RMT= 2.33        Z:  11.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -4: X=0.33333333 Y=0.66666667 Z=0.19750000
          MULT= 2          ISPLIT= 4
      -4: X=0.66666667 Y=0.33333333 Z=0.80250000
S          NPT=  781  R0=.000100000 RMT= 1.38        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=0.19560000 Y=0.80440000 Z=0.28630000
          MULT= 6          ISPLIT= 8
      -5: X=0.80440000 Y=0.19560000 Z=0.71370000
      -5: X=0.19560000 Y=0.39120000 Z=0.28630000
      -5: X=0.80440000 Y=0.60880000 Z=0.71370000
      -5: X=0.60880000 Y=0.80440000 Z=0.28630000
      -5: X=0.39120000 Y=0.19560000 Z=0.71370000
O          NPT=  781  R0=.000100000 RMT= 1.45        Z:   8.00000              
LOCAL ROT MATRIX:    0.0000000 0.5000000 0.8660254
                     0.0000000-0.8660254 0.5000000
                     1.0000000 0.0000000 0.0000000