P   LATTICE,NONEQUIV.ATOMS   6  123 P4/mmm                                     
MODE OF CALC=RELA unit=bohr                                                    
  6.995955  6.995955 27.987600 90.000000 90.000000 90.000000                   
ATOM  -1: X=0.50000000 Y=0.50000000 Z=0.25937000
          MULT= 2          ISPLIT=-2
      -1: X=0.50000000 Y=0.50000000 Z=0.74063000
Y          NPT=  781  R0=.000010000 RMT= 2.26        Z:  39.00000              
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=0.12290000
          MULT= 2          ISPLIT=-2
      -2: X=0.00000000 Y=0.00000000 Z=0.87710000
Ti         NPT=  781  R0=.000050000 RMT= 1.79        Z:  22.00000              
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=0.50000000 Z=0.16775000
          MULT= 4          ISPLIT= 8
      -3: X=0.00000000 Y=0.50000000 Z=0.83225000
      -3: X=0.50000000 Y=0.00000000 Z=0.16775000
      -3: X=0.50000000 Y=0.00000000 Z=0.83225000
O          NPT=  781  R0=.000100000 RMT= 1.62        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  -4: X=0.00000000 Y=0.00000000 Z=0.00000000
          MULT= 1          ISPLIT=-2
O          NPT=  781  R0=.000100000 RMT= 1.62        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=0.00000000 Z=0.35100000
          MULT= 2          ISPLIT=-2
      -5: X=0.00000000 Y=0.00000000 Z=0.64900000
S          NPT=  781  R0=.000100000 RMT= 2.50000     Z:  16.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -6: X=0.50000000 Y=0.50000000 Z=0.50000000
          MULT= 1          ISPLIT=-2
K          NPT=  781  R0=.000050000 RMT= 2.50000     Z:  19.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000