R   LATTICE,NONEQUIV.ATOMS   5  167 R-3c                                       
MODE OF CALC=RELA unit=bohr                                                    
 16.640362 16.640362 42.028643 90.000000 90.000000120.000000                   
ATOM  -1: X=0.00000000 Y=0.00000000 Z=0.00000000
          MULT= 2          ISPLIT= 4
      -1: X=0.50000000 Y=0.50000000 Z=0.50000000
Na         NPT=  781  R0=.000100000 RMT= 2.29        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  -2: X=0.14354000 Y=0.14354000 Z=0.14354000
          MULT= 4          ISPLIT= 4
      -2: X=0.85646000 Y=0.85646000 Z=0.85646000
      -2: X=0.64354000 Y=0.64354000 Z=0.64354000
      -2: X=0.35646000 Y=0.35646000 Z=0.35646000
Ti         NPT=  781  R0=.000050000 RMT= 1.86        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=0.53614000 Y=0.96386000 Z=0.25000000
          MULT= 6          ISPLIT= 8
      -3: X=0.46386000 Y=0.03614000 Z=0.75000000
      -3: X=0.96386000 Y=0.25000000 Z=0.53614000
      -3: X=0.03614000 Y=0.75000000 Z=0.46386000
      -3: X=0.25000000 Y=0.53614000 Z=0.96386000
      -3: X=0.75000000 Y=0.46386000 Z=0.03614000
As         NPT=  781  R0=.000050000 RMT= 1.64        Z:  33.00000              
LOCAL ROT MATRIX:    0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
                     1.0000000 0.0000000 0.0000000
ATOM  -4: X=0.21532000 Y=0.35482000 Z=0.99512000
          MULT=12          ISPLIT= 8
      -4: X=0.78468000 Y=0.64518000 Z=0.00488000
      -4: X=0.35482000 Y=0.99512000 Z=0.21532000
      -4: X=0.64518000 Y=0.00488000 Z=0.78468000
      -4: X=0.71532000 Y=0.49512000 Z=0.85482000
      -4: X=0.28468000 Y=0.50488000 Z=0.14518000
      -4: X=0.99512000 Y=0.21532000 Z=0.35482000
      -4: X=0.00488000 Y=0.78468000 Z=0.64518000
      -4: X=0.49512000 Y=0.85482000 Z=0.71532000
      -4: X=0.50488000 Y=0.14518000 Z=0.28468000
      -4: X=0.85482000 Y=0.71532000 Z=0.49512000
      -4: X=0.14518000 Y=0.28468000 Z=0.50488000
O          NPT=  781  R0=.000100000 RMT= 1.49        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=0.26905000 Y=0.05845000 Z=0.93155000
          MULT=12          ISPLIT= 8
      -5: X=0.73095000 Y=0.94155000 Z=0.06845000
      -5: X=0.05845000 Y=0.93155000 Z=0.26905000
      -5: X=0.94155000 Y=0.06845000 Z=0.73095000
      -5: X=0.76905000 Y=0.43155000 Z=0.55845000
      -5: X=0.23095000 Y=0.56845000 Z=0.44155000
      -5: X=0.93155000 Y=0.26905000 Z=0.05845000
      -5: X=0.06845000 Y=0.73095000 Z=0.94155000
      -5: X=0.43155000 Y=0.55845000 Z=0.76905000
      -5: X=0.56845000 Y=0.44155000 Z=0.23095000
      -5: X=0.55845000 Y=0.76905000 Z=0.43155000
      -5: X=0.44155000 Y=0.23095000 Z=0.56845000
O          NPT=  781  R0=.000100000 RMT= 1.49        Z:   8.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000