R   LATTICE,NONEQUIV.ATOMS   5  148 R-3                                        
MODE OF CALC=RELA unit=bohr                                                    
 24.592895 24.592895 16.816668 90.000000 90.000000120.000000                   
ATOM  -1: X=0.50000000 Y=0.50000000 Z=0.50000000
          MULT= 1          ISPLIT= 4
Sc         NPT=  781  R0=.000050000 RMT= 2.46        Z:  21.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -2: X=0.31320000 Y=0.10630000 Z=0.03110000
          MULT= 6          ISPLIT= 8
      -2: X=0.68680000 Y=0.89370000 Z=0.96890000
      -2: X=0.10630000 Y=0.03110000 Z=0.31320000
      -2: X=0.89370000 Y=0.96890000 Z=0.68680000
      -2: X=0.03110000 Y=0.31320000 Z=0.10630000
      -2: X=0.96890000 Y=0.68680000 Z=0.89370000
Sc         NPT=  781  R0=.000050000 RMT= 2.46        Z:  21.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -3: X=0.31640000 Y=0.77630000 Z=0.92470000
          MULT= 6          ISPLIT= 8
      -3: X=0.68360000 Y=0.22370000 Z=0.07530000
      -3: X=0.77630000 Y=0.92470000 Z=0.31640000
      -3: X=0.22370000 Y=0.07530000 Z=0.68360000
      -3: X=0.92470000 Y=0.31640000 Z=0.77630000
      -3: X=0.07530000 Y=0.68360000 Z=0.22370000
Cl         NPT=  781  R0=.000100000 RMT= 2.27        Z:  17.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -4: X=0.38530000 Y=0.46460000 Z=0.15630000
          MULT= 6          ISPLIT= 8
      -4: X=0.61470000 Y=0.53540000 Z=0.84370000
      -4: X=0.46460000 Y=0.15630000 Z=0.38530000
      -4: X=0.53540000 Y=0.84370000 Z=0.61470000
      -4: X=0.15630000 Y=0.38530000 Z=0.46460000
      -4: X=0.84370000 Y=0.61470000 Z=0.53540000
Cl         NPT=  781  R0=.000100000 RMT= 2.27        Z:  17.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -5: X=0.00000000 Y=0.00000000 Z=0.00000000
          MULT= 1          ISPLIT= 4
B          NPT=  781  R0=.000100000 RMT= 1.91        Z:   5.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000