R   LATTICE,NONEQUIV.ATOMS   3  148 R-3                                        
MODE OF CALC=RELA unit=bohr                                                    
 18.037814 18.037814 19.572080 90.000000 90.000000120.000000                   
ATOM  -1: X=0.27976000 Y=0.09209000 Z=0.95197000
          MULT= 6          ISPLIT= 8
      -1: X=0.72024000 Y=0.90791000 Z=0.04803000
      -1: X=0.09209000 Y=0.95197000 Z=0.27976000
      -1: X=0.90791000 Y=0.04803000 Z=0.72024000
      -1: X=0.95197000 Y=0.27976000 Z=0.09209000
      -1: X=0.04803000 Y=0.72024000 Z=0.90791000
Mo         NPT=  781  R0=.000010000 RMT= 2.42        Z:  42.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -2: X=0.12449000 Y=0.36652000 Z=0.78010000
          MULT= 6          ISPLIT= 8
      -2: X=0.87551000 Y=0.63348000 Z=0.21990000
      -2: X=0.36652000 Y=0.78010000 Z=0.12449000
      -2: X=0.63348000 Y=0.21990000 Z=0.87551000
      -2: X=0.78010000 Y=0.12449000 Z=0.36652000
      -2: X=0.21990000 Y=0.87551000 Z=0.63348000
S          NPT=  781  R0=.000100000 RMT= 2.09        Z:  16.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -3: X=0.31106000 Y=0.31106000 Z=0.31106000
          MULT= 2          ISPLIT= 4
      -3: X=0.68894000 Y=0.68894000 Z=0.68894000
Br         NPT=  781  R0=.000050000 RMT= 2.47        Z:  35.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000