H   LATTICE,NONEQUIV.ATOMS   3  180 P6222                                      
MODE OF CALC=RELA unit=bohr                                                    
 13.170257 13.170257 11.911511 90.000000 90.000000120.000000                   
ATOM  -1: X=0.50000000 Y=0.00000000 Z=0.00000000
          MULT= 3          ISPLIT= 8
      -1: X=0.50000000 Y=0.50000000 Z=0.33333333
      -1: X=0.00000000 Y=0.50000000 Z=0.66666669
Ca         NPT=  781  R0=.000050000 RMT= 2.24        Z:  20.00000              
LOCAL ROT MATRIX:    0.8660254 0.5000000 0.0000000
                    -0.5000000 0.8660254 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -2: X=0.50000000 Y=0.00000000 Z=0.50000000
          MULT= 3          ISPLIT= 8
      -2: X=0.50000000 Y=0.50000000 Z=0.83333333
      -2: X=0.00000000 Y=0.50000000 Z=0.16666669
S          NPT=  781  R0=.000100000 RMT= 1.35        Z:  16.00000              
LOCAL ROT MATRIX:    0.8660254 0.5000000 0.0000000
                    -0.5000000 0.8660254 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -3: X=0.13470000 Y=0.44580000 Z=0.30887000
          MULT=12          ISPLIT= 8
      -3: X=0.68890000 Y=0.13470000 Z=0.64220333
      -3: X=0.55420000 Y=0.86530000 Z=0.35779669
      -3: X=0.55420000 Y=0.68890000 Z=0.97553667
      -3: X=0.68890000 Y=0.55420000 Z=0.69113000
      -3: X=0.86530000 Y=0.55420000 Z=0.30887000
      -3: X=0.13470000 Y=0.68890000 Z=0.02446333
      -3: X=0.31110000 Y=0.86530000 Z=0.64220333
      -3: X=0.44580000 Y=0.13470000 Z=0.35779667
      -3: X=0.44580000 Y=0.31110000 Z=0.97553667
      -3: X=0.31110000 Y=0.44580000 Z=0.69113000
      -3: X=0.86530000 Y=0.31110000 Z=0.02446333
O          NPT=  781  R0=.000100000 RMT= 1.42        Z:   8.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000