B   LATTICE,NONEQUIV.ATOMS   3  121 I-42m                                      
MODE OF CALC=RELA unit=bohr                                                    
  9.614549  9.614549 20.433798 90.000000 90.000000 90.000000                   
ATOM  -1: X=0.00000000 Y=0.00000000 Z=0.00000000
          MULT= 1          ISPLIT=-2
C          NPT=  781  R0=.000100000 RMT= 1.29        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  -2: X=0.16239000 Y=0.16239000 Z=0.07919000
          MULT= 4          ISPLIT= 8
      -2: X=0.16239000 Y=0.83761000 Z=0.92081000
      -2: X=0.83761000 Y=0.83761000 Z=0.07919000
      -2: X=0.83761000 Y=0.16239000 Z=0.92081000
O          NPT=  781  R0=.000100000 RMT= 1.43        Z:   8.00000              
LOCAL ROT MATRIX:    0.0000000-0.7071068-0.7071068
                     0.0000000-0.7071068 0.7071068
                    -1.0000000 0.0000000 0.0000000
ATOM  -3: X=0.19365000 Y=0.19365000 Z=0.35442000
          MULT= 4          ISPLIT= 8
      -3: X=0.19365000 Y=0.80635000 Z=0.64558000
      -3: X=0.80635000 Y=0.80635000 Z=0.35442000
      -3: X=0.80635000 Y=0.19365000 Z=0.64558000
K          NPT=  781  R0=.000050000 RMT= 2.44        Z:  19.00000              
LOCAL ROT MATRIX:    0.0000000-0.7071068-0.7071068
                     0.0000000-0.7071068 0.7071068
                    -1.0000000 0.0000000 0.0000000