R   LATTICE,NONEQUIV.ATOMS   3  167 R-3c                                       
MODE OF CALC=RELA unit=bohr                                                    
 16.322887 16.322887 22.391362 90.000000 90.000000120.000000                   
ATOM  -1: X=0.11761000 Y=0.11761000 Z=0.11761000
          MULT= 4          ISPLIT= 4
      -1: X=0.88239000 Y=0.88239000 Z=0.88239000
      -1: X=0.61761000 Y=0.61761000 Z=0.61761000
      -1: X=0.38239000 Y=0.38239000 Z=0.38239000
B          NPT=  781  R0=.000100000 RMT= 1.20        Z:   5.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -2: X=0.28120000 Y=0.96169000 Z=0.10199000
          MULT=12          ISPLIT= 8
      -2: X=0.71880000 Y=0.03831000 Z=0.89801000
      -2: X=0.96169000 Y=0.10199000 Z=0.28120000
      -2: X=0.03831000 Y=0.89801000 Z=0.71880000
      -2: X=0.78120000 Y=0.60199000 Z=0.46169000
      -2: X=0.21880000 Y=0.39801000 Z=0.53831000
      -2: X=0.10199000 Y=0.28120000 Z=0.96169000
      -2: X=0.89801000 Y=0.71880000 Z=0.03831000
      -2: X=0.60199000 Y=0.46169000 Z=0.78120000
      -2: X=0.39801000 Y=0.53831000 Z=0.21880000
      -2: X=0.46169000 Y=0.78120000 Z=0.60199000
      -2: X=0.53831000 Y=0.21880000 Z=0.39801000
O          NPT=  781  R0=.000100000 RMT= 1.40        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  -3: X=0.60814000 Y=0.89186000 Z=0.25000000
          MULT= 6          ISPLIT= 8
      -3: X=0.39186000 Y=0.10814000 Z=0.75000000
      -3: X=0.89186000 Y=0.25000000 Z=0.60814000
      -3: X=0.10814000 Y=0.75000000 Z=0.39186000
      -3: X=0.25000000 Y=0.60814000 Z=0.89186000
      -3: X=0.75000000 Y=0.39186000 Z=0.10814000
Ca         NPT=  781  R0=.000050000 RMT= 2.20        Z:  20.00000              
LOCAL ROT MATRIX:    0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
                     1.0000000 0.0000000 0.0000000