CXZ LATTICE,NONEQUIV.ATOMS   7    5 B2                                         
MODE OF CALC=RELA unit=bohr                                                    
 12.831240  9.155723 16.123143 90.000000 90.000000 76.250000                   
ATOM  -1: X=0.00000000 Y=0.50000000 Z=0.24850000
          MULT= 1          ISPLIT= 8
Li         NPT=  781  R0=.000100000 RMT= 1.78        Z:   3.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -2: X=0.00000000 Y=0.50000000 Z=0.62909000
          MULT= 1          ISPLIT= 8
Sc         NPT=  781  R0=.000050000 RMT= 2.00        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=0.71561000 Y=0.09065000 Z=0.46313000
          MULT= 2          ISPLIT= 8
      -3: X=0.28439000 Y=0.90935000 Z=0.46313000
As         NPT=  781  R0=.000050000 RMT= 1.63        Z:  33.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -4: X=0.00000000 Y=0.00000000 Z=0.03290000
          MULT= 1          ISPLIT= 8
O          NPT=  781  R0=.000100000 RMT= 1.47        Z:   8.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -5: X=0.88650000 Y=0.78090000 Z=0.44680000
          MULT= 2          ISPLIT= 8
      -5: X=0.11350000 Y=0.21910000 Z=0.44680000
O          NPT=  781  R0=.000100000 RMT= 1.47        Z:   8.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -6: X=0.67500000 Y=0.25010000 Z=0.29110000
          MULT= 2          ISPLIT= 8
      -6: X=0.32500000 Y=0.74990000 Z=0.29110000
O          NPT=  781  R0=.000100000 RMT= 1.47        Z:   8.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -7: X=0.74790000 Y=0.31130000 Z=0.60590000
          MULT= 2          ISPLIT= 8
      -7: X=0.25210000 Y=0.68870000 Z=0.60590000
O          NPT=  781  R0=.000100000 RMT= 1.47        Z:   8.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000