P   LATTICE,NONEQUIV.ATOMS   3  221 Pm-3m                                      
MODE OF CALC=RELA unit=bohr                                                    
  9.420474  9.420474  9.420474 90.000000 90.000000 90.000000                   
ATOM   1: X=0.50000000 Y=0.50000000 Z=0.50000000
          MULT= 1          ISPLIT= 2
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=0.50000000 Y=0.00000000 Z=0.00000000
          MULT= 3          ISPLIT=-2
      -2: X=0.00000000 Y=0.50000000 Z=0.00000000
      -2: X=0.00000000 Y=0.00000000 Z=0.50000000
Ca         NPT=  781  R0=.000050000 RMT= 2.40        Z:  20.00000              
LOCAL ROT MATRIX:    0.0000000 0.0000000 1.0000000
                     0.0000000 1.0000000 0.0000000
                    -1.0000000 0.0000000 0.0000000
ATOM   3: X=0.00000000 Y=0.00000000 Z=0.00000000
          MULT= 1          ISPLIT= 2
N          NPT=  781  R0=.000100000 RMT= 2.28        Z:   7.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000