H   LATTICE,NONEQUIV.ATOMS   5  164 P-3m1                                      
MODE OF CALC=RELA unit=bohr                                                    
 10.911279 10.911279 13.641933 90.000000 90.000000120.000000                   
ATOM  -1: X=0.00000000 Y=0.00000000 Z=0.00000000
          MULT= 1          ISPLIT= 4
K          NPT=  781  R0=.000050000 RMT= 2.50000     Z:  19.00000              
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=0.00000000 Z=0.50000000
          MULT= 1          ISPLIT= 4
Sc         NPT=  781  R0=.000050000 RMT= 1.98        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=0.33333333 Y=0.66666667 Z=0.24775000
          MULT= 2          ISPLIT= 4
      -3: X=0.66666667 Y=0.33333333 Z=0.75225000
Mo         NPT=  781  R0=.000010000 RMT= 1.72        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  -4: X=0.33333333 Y=0.66666667 Z=0.00590000
          MULT= 2          ISPLIT= 4
      -4: X=0.66666667 Y=0.33333333 Z=0.99410000
O          NPT=  781  R0=.000100000 RMT= 1.56        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=0.15700000 Y=0.84300000 Z=0.32620000
          MULT= 6          ISPLIT= 8
      -5: X=0.84300000 Y=0.15700000 Z=0.67380000
      -5: X=0.15700000 Y=0.31400000 Z=0.32620000
      -5: X=0.84300000 Y=0.68600000 Z=0.67380000
      -5: X=0.68600000 Y=0.84300000 Z=0.32620000
      -5: X=0.31400000 Y=0.15700000 Z=0.67380000
O          NPT=  781  R0=.000100000 RMT= 1.56        Z:   8.00000              
LOCAL ROT MATRIX:    0.0000000 0.5000000 0.8660254
                     0.0000000-0.8660254 0.5000000
                     1.0000000 0.0000000 0.0000000