B   LATTICE,NONEQUIV.ATOMS   4   71 Immm    
MODE OF CALC=RELA unit=bohr
  7.917764 10.646150 41.309413 90.000000 90.000000 90.000000
ATOM  -1: X=0.50000000 Y=0.00000000 Z=0.32250000
          MULT= 2          ISPLIT=15
      -1: X=0.50000000 Y=0.00000000 Z=0.67750000
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=0.24200000 Z=0.39760000
          MULT= 4          ISPLIT=15
      -2: X=0.00000000 Y=0.75800000 Z=0.60240000
      -2: X=0.00000000 Y=0.24200000 Z=0.60240000
      -2: X=0.00000000 Y=0.75800000 Z=0.39760000
Se         NPT=  781  R0=.000050000 RMT=   2.00000   Z:  34.00000
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=0.22670000
          MULT= 2          ISPLIT=15
      -3: X=0.00000000 Y=0.00000000 Z=0.77330000
Se         NPT=  781  R0=.000050000 RMT=   2.00000   Z:  34.00000
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
K          NPT=  781  R0=.000050000 RMT=   2.00000   Z:  19.00000
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000