H   LATTICE,NONEQUIV.ATOMS   5  164 P-3m1                                      
MODE OF CALC=RELA unit=bohr                                                    
 10.476075 10.476075 13.965643 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=0.00000000 Y=0.00000000 Z=0.50000000
          MULT= 1          ISPLIT= 4
Al         NPT=  781  R0=.000100000 RMT= 1.78        Z:  13.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -3: X=0.33333333 Y=0.66666667 Z=0.27800000
          MULT= 2          ISPLIT= 4
      -3: X=0.66666667 Y=0.33333333 Z=0.72200000
Mo         NPT=  781  R0=.000010000 RMT= 1.72        Z:  42.00000              
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=0.03500000
          MULT= 2          ISPLIT= 4
      -4: X=0.66666667 Y=0.33333333 Z=0.96500000
O          NPT=  781  R0=.000100000 RMT= 1.55        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  -5: X=0.16150000 Y=0.83850000 Z=0.35290000
          MULT= 6          ISPLIT= 8
      -5: X=0.83850000 Y=0.16150000 Z=0.64710000
      -5: X=0.16150000 Y=0.32300000 Z=0.35290000
      -5: X=0.83850000 Y=0.67700000 Z=0.64710000
      -5: X=0.67700000 Y=0.83850000 Z=0.35290000
      -5: X=0.32300000 Y=0.16150000 Z=0.64710000
O          NPT=  781  R0=.000100000 RMT= 1.55        Z:   8.00000              
LOCAL ROT MATRIX:    0.0000000 0.5000000 0.8660254
                     0.0000000-0.8660254 0.5000000
                     1.0000000 0.0000000 0.0000000