R   LATTICE,NONEQUIV.ATOMS   4  166 R-3m    
MODE OF CALC=RELA unit=bohr
 12.325550 12.325550 20.391844 90.000000 90.000000120.000000
ATOM  -1: X=0.50000000 Y=0.50000000 Z=0.50000000
          MULT= 1          ISPLIT=15
U          NPT=  781  R0=.000005000 RMT=   2.00000   Z:  92.00000
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -2: X=0.18400000 Y=0.18400000 Z=0.18400000
          MULT= 2          ISPLIT=15
      -2: X=0.81600000 Y=0.81600000 Z=0.81600000
U          NPT=  781  R0=.000005000 RMT=   2.00000   Z:  92.00000
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -3: X=0.27600000 Y=0.72400000 Z=0.00000000
          MULT= 6          ISPLIT=15
      -3: X=0.72400000 Y=0.27600000 Z=0.00000000
      -3: X=0.72400000 Y=0.00000000 Z=0.27600000
      -3: X=0.27600000 Y=0.00000000 Z=0.72400000
      -3: X=0.00000000 Y=0.27600000 Z=0.72400000
      -3: X=0.00000000 Y=0.72400000 Z=0.27600000
B          NPT=  781  R0=.000100000 RMT=   2.00000   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  -4: X=0.50000000 Y=0.50000000 Z=0.00000000
          MULT= 3          ISPLIT=15
      -4: X=0.50000000 Y=0.00000000 Z=0.50000000
      -4: X=0.00000000 Y=0.50000000 Z=0.50000000
C          NPT=  781  R0=.000100000 RMT=   2.00000   Z:   6.00000
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000