CXZ LATTICE,NONEQUIV.ATOMS   7    5 B2                                         
MODE OF CALC=RELA unit=bohr                                                    
 13.150604  9.102811 16.463294 90.000000 90.000000 77.950000                   
ATOM  -1: X=0.00000000 Y=0.50000000 Z=0.24590000
          MULT= 1          ISPLIT= 8
Na         NPT=  781  R0=.000100000 RMT= 2.12        Z:  11.00000              
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=0.63152000
          MULT= 1          ISPLIT= 8
Sc         NPT=  781  R0=.000050000 RMT= 2.04        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=0.71296000 Y=0.08549000 Z=0.46295000
          MULT= 2          ISPLIT= 8
      -3: X=0.28704000 Y=0.91451000 Z=0.46295000
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=0.03870000
          MULT= 1          ISPLIT= 8
O          NPT=  781  R0=.000100000 RMT= 1.48        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=0.87520000 Y=0.77880000 Z=0.45230000
          MULT= 2          ISPLIT= 8
      -5: X=0.12480000 Y=0.22120000 Z=0.45230000
O          NPT=  781  R0=.000100000 RMT= 1.48        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=0.66650000 Y=0.24460000 Z=0.29470000
          MULT= 2          ISPLIT= 8
      -6: X=0.33350000 Y=0.75540000 Z=0.29470000
O          NPT=  781  R0=.000100000 RMT= 1.48        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=0.76070000 Y=0.30360000 Z=0.59860000
          MULT= 2          ISPLIT= 8
      -7: X=0.23930000 Y=0.69640000 Z=0.59860000
O          NPT=  781  R0=.000100000 RMT= 1.48        Z:   8.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000