R   LATTICE,NONEQUIV.ATOMS   4  166 R-3m                                       
MODE OF CALC=RELA unit=bohr                                                    
 10.170884 10.170884 34.309866 90.000000 90.000000120.000000                   
ATOM  -1: X=0.20927000 Y=0.20927000 Z=0.20927000
          MULT= 2          ISPLIT= 4
      -1: X=0.79073000 Y=0.79073000 Z=0.79073000
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
ATOM  -2: X=0.00000000 Y=0.00000000 Z=0.00000000
          MULT= 1          ISPLIT= 4
Ca         NPT=  781  R0=.000050000 RMT= 2.18        Z:  20.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -3: X=0.41169000 Y=0.41169000 Z=0.41169000
          MULT= 2          ISPLIT= 4
      -3: X=0.58831000 Y=0.58831000 Z=0.58831000
C          NPT=  781  R0=.000100000 RMT= 1.15        Z:   6.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -4: X=0.72528000 Y=0.31201000 Z=0.72528000
          MULT= 6          ISPLIT= 8
      -4: X=0.27472000 Y=0.68799000 Z=0.27472000
      -4: X=0.31201000 Y=0.72528000 Z=0.72528000
      -4: X=0.68799000 Y=0.27472000 Z=0.27472000
      -4: X=0.72528000 Y=0.72528000 Z=0.31201000
      -4: X=0.27472000 Y=0.27472000 Z=0.68799000
O          NPT=  781  R0=.000100000 RMT= 1.27        Z:   8.00000              
LOCAL ROT MATRIX:    0.0000000-0.5000000 0.8660254
                     0.0000000-0.8660254-0.5000000
                     1.0000000 0.0000000 0.0000000