B   LATTICE,NONEQUIV.ATOMS   5  141 I41/amd 
MODE OF CALC=RELA unit=bohr
 13.833740 13.833740 35.192559 90.000000 90.000000 90.000000
ATOM  -1: X=0.00000000 Y=0.25000000 Z=0.37500000
          MULT= 2          ISPLIT=15
      -1: X=0.00000000 Y=0.75000000 Z=0.62500000
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=0.25000000 Z=0.20002000
          MULT= 4          ISPLIT=15
      -2: X=0.00000000 Y=0.75000000 Z=0.79998000
      -2: X=0.00000000 Y=0.75000000 Z=0.45002000
      -2: X=0.50000000 Y=0.75000000 Z=0.04998000
As         NPT=  781  R0=.000050000 RMT=   2.00000   Z:  33.00000
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=0.00000000
          MULT= 4          ISPLIT=15
      -3: X=0.25000000 Y=0.75000000 Z=0.25000000
      -3: X=0.00000000 Y=0.50000000 Z=0.00000000
      -3: X=0.25000000 Y=0.25000000 Z=0.75000000
Cs         NPT=  781  R0=.000010000 RMT=   2.00000   Z:  55.00000
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=0.06740000 Z=0.60430000
          MULT= 8          ISPLIT=15
      -4: X=0.00000000 Y=0.93260000 Z=0.39570000
      -4: X=0.18260000 Y=0.75000000 Z=0.85430000
      -4: X=0.31740000 Y=0.75000000 Z=0.64570000
      -4: X=0.00000000 Y=0.43260000 Z=0.60430000
      -4: X=0.00000000 Y=0.56740000 Z=0.39570000
      -4: X=0.31740000 Y=0.25000000 Z=0.35430000
      -4: X=0.18260000 Y=0.25000000 Z=0.14570000
O          NPT=  781  R0=.000100000 RMT=   2.00000   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=0.00000000 Y=0.07310000 Z=0.25800000
          MULT= 8          ISPLIT=15
      -5: X=0.00000000 Y=0.92690000 Z=0.74200000
      -5: X=0.17690000 Y=0.75000000 Z=0.50800000
      -5: X=0.32310000 Y=0.75000000 Z=0.99200000
      -5: X=0.00000000 Y=0.42690000 Z=0.25800000
      -5: X=0.00000000 Y=0.57310000 Z=0.74200000
      -5: X=0.32310000 Y=0.25000000 Z=0.00800000
      -5: X=0.17690000 Y=0.25000000 Z=0.49200000
O          NPT=  781  R0=.000100000 RMT=   2.00000   Z:   8.00000
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000