R   LATTICE,NONEQUIV.ATOMS   4  166 R-3m                                       
MODE OF CALC=RELA unit=bohr                                                    
 18.691283 18.691283 32.903912 90.000000 90.000000120.000000                   
ATOM  -1: X=0.77774000 Y=0.17064000 Z=0.77774000
          MULT= 6          ISPLIT= 8
      -1: X=0.22226000 Y=0.82936000 Z=0.22226000
      -1: X=0.17064000 Y=0.77774000 Z=0.77774000
      -1: X=0.82936000 Y=0.22226000 Z=0.22226000
      -1: X=0.77774000 Y=0.77774000 Z=0.17064000
      -1: X=0.22226000 Y=0.22226000 Z=0.82936000
Tl         NPT=  781  R0=.000005000 RMT= 2.50000     Z:  81.00000              
LOCAL ROT MATRIX:    0.0000000-0.5000000 0.8660254
                     0.0000000-0.8660254-0.5000000
                     1.0000000 0.0000000 0.0000000
ATOM  -2: X=0.53020000 Y=0.16001000 Z=0.53020000
          MULT= 6          ISPLIT= 8
      -2: X=0.46980000 Y=0.83999000 Z=0.46980000
      -2: X=0.16001000 Y=0.53020000 Z=0.53020000
      -2: X=0.83999000 Y=0.46980000 Z=0.46980000
      -2: X=0.53020000 Y=0.53020000 Z=0.16001000
      -2: X=0.46980000 Y=0.46980000 Z=0.83999000
S          NPT=  781  R0=.000100000 RMT= 1.88        Z:  16.00000              
LOCAL ROT MATRIX:    0.0000000-0.5000000 0.8660254
                     0.0000000-0.8660254-0.5000000
                     1.0000000 0.0000000 0.0000000
ATOM  -3: X=0.84810000 Y=0.52631000 Z=0.84810000
          MULT= 6          ISPLIT= 8
      -3: X=0.15190000 Y=0.47369000 Z=0.15190000
      -3: X=0.52631000 Y=0.84810000 Z=0.84810000
      -3: X=0.47369000 Y=0.15190000 Z=0.15190000
      -3: X=0.84810000 Y=0.84810000 Z=0.52631000
      -3: X=0.15190000 Y=0.15190000 Z=0.47369000
S          NPT=  781  R0=.000100000 RMT= 1.88        Z:  16.00000              
LOCAL ROT MATRIX:    0.0000000-0.5000000 0.8660254
                     0.0000000-0.8660254-0.5000000
                     1.0000000 0.0000000 0.0000000
ATOM  -4: X=0.60150000 Y=0.90971000 Z=0.60150000
          MULT= 6          ISPLIT= 8
      -4: X=0.39850000 Y=0.09029000 Z=0.39850000
      -4: X=0.90971000 Y=0.60150000 Z=0.60150000
      -4: X=0.09029000 Y=0.39850000 Z=0.39850000
      -4: X=0.60150000 Y=0.60150000 Z=0.90971000
      -4: X=0.39850000 Y=0.39850000 Z=0.09029000
B          NPT=  781  R0=.000100000 RMT= 1.70        Z:   5.00000              
LOCAL ROT MATRIX:    0.0000000-0.5000000 0.8660254
                     0.0000000-0.8660254-0.5000000
                     1.0000000 0.0000000 0.0000000