H   LATTICE,NONEQUIV.ATOMS   5  147 P-3     
MODE OF CALC=RELA unit=bohr
 11.919070 11.919070 14.911262 90.000000 90.000000120.000000
ATOM  -1: X=0.33333333 Y=0.66666667 Z=0.60800000
          MULT= 2          ISPLIT=15
      -1: X=0.66666667 Y=0.33333333 Z=0.39200000
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
ATOM  -2: X=0.00000000 Y=0.00000000 Z=0.23600000
          MULT= 2          ISPLIT=15
      -2: X=0.00000000 Y=0.00000000 Z=0.76400000
Na         NPT=  781  R0=.000100000 RMT=   2.00000   Z:  11.00000
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -3: X=0.33333333 Y=0.66666667 Z=0.12210000
          MULT= 2          ISPLIT=15
      -3: X=0.66666667 Y=0.33333333 Z=0.87790000
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  -4: X=0.27700000 Y=0.38100000 Z=0.32200000
          MULT= 6          ISPLIT=15
      -4: X=0.72300000 Y=0.61900000 Z=0.67800000
      -4: X=0.61900000 Y=0.89600000 Z=0.32200000
      -4: X=0.38100000 Y=0.10400000 Z=0.67800000
      -4: X=0.10400000 Y=0.72300000 Z=0.32200000
      -4: X=0.89600000 Y=0.27700000 Z=0.67800000
F          NPT=  781  R0=.000100000 RMT=   2.00000   Z:   9.00000
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -5: X=0.39500000 Y=0.07600000 Z=0.09700000
          MULT= 6          ISPLIT=15
      -5: X=0.60500000 Y=0.92400000 Z=0.90300000
      -5: X=0.92400000 Y=0.31900000 Z=0.09700000
      -5: X=0.07600000 Y=0.68100000 Z=0.90300000
      -5: X=0.68100000 Y=0.60500000 Z=0.09700000
      -5: X=0.31900000 Y=0.39500000 Z=0.90300000
F          NPT=  781  R0=.000100000 RMT=   2.00000   Z:   9.00000
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000