B   LATTICE,NONEQUIV.ATOMS   4  139 I4/mmm  
MODE OF CALC=RELA unit=bohr
  7.233872  7.233872 20.509198 90.000000 90.000000 90.000000
ATOM  -1: X=0.00000000 Y=0.00000000 Z=0.50000000
          MULT= 1          ISPLIT=15
Th         NPT=  781  R0=.000005000 RMT=   2.00000   Z:  90.00000
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=0.50000000 Z=0.25000000
          MULT= 2          ISPLIT=15
      -2: X=0.00000000 Y=0.50000000 Z=0.75000000
Pt         NPT=  781  R0=.000005000 RMT=   2.00000   Z:  78.00000
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=0.14800000
          MULT= 2          ISPLIT=15
      -3: X=0.00000000 Y=0.00000000 Z=0.85200000
B          NPT=  781  R0=.000100000 RMT=   2.00000   Z:   5.00000
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -4: X=0.00000000 Y=0.00000000 Z=0.00000000
          MULT= 1          ISPLIT=15
C          NPT=  781  R0=.000100000 RMT=   2.00000   Z:   6.00000
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000