P   LATTICE,NONEQUIV.ATOMS   4  135 P42/mbc                                    
MODE OF CALC=RELA unit=bohr                                                    
 12.568569 12.568569 12.780218 90.000000 90.000000 90.000000                   
ATOM  -1: X=0.18700000 Y=0.68700000 Z=0.25000000
          MULT= 8          ISPLIT= 8
      -1: X=0.81300000 Y=0.31300000 Z=0.75000000
      -1: X=0.31300000 Y=0.18700000 Z=0.75000000
      -1: X=0.68700000 Y=0.81300000 Z=0.25000000
      -1: X=0.31300000 Y=0.18700000 Z=0.25000000
      -1: X=0.68700000 Y=0.81300000 Z=0.75000000
      -1: X=0.81300000 Y=0.31300000 Z=0.25000000
      -1: X=0.18700000 Y=0.68700000 Z=0.75000000
Sc         NPT=  781  R0=.000050000 RMT= 2.50000     Z:  21.00000              
LOCAL ROT MATRIX:    0.0000000 0.7071068 0.7071068
                     0.0000000-0.7071068 0.7071068
                     1.0000000 0.0000000 0.0000000
ATOM  -2: X=0.09500000 Y=0.40500000 Z=0.00000000
          MULT= 8          ISPLIT= 8
      -2: X=0.90500000 Y=0.59500000 Z=0.00000000
      -2: X=0.59500000 Y=0.09500000 Z=0.50000000
      -2: X=0.40500000 Y=0.90500000 Z=0.50000000
      -2: X=0.40500000 Y=0.90500000 Z=0.00000000
      -2: X=0.59500000 Y=0.09500000 Z=0.00000000
      -2: X=0.09500000 Y=0.40500000 Z=0.50000000
      -2: X=0.90500000 Y=0.59500000 Z=0.50000000
B          NPT=  781  R0=.000100000 RMT= 1.42        Z:   5.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -3: X=0.03500000 Y=0.14000000 Z=0.00000000
          MULT= 8          ISPLIT= 8
      -3: X=0.96500000 Y=0.86000000 Z=0.00000000
      -3: X=0.86000000 Y=0.03500000 Z=0.50000000
      -3: X=0.14000000 Y=0.96500000 Z=0.50000000
      -3: X=0.46500000 Y=0.64000000 Z=0.00000000
      -3: X=0.53500000 Y=0.36000000 Z=0.00000000
      -3: X=0.36000000 Y=0.46500000 Z=0.50000000
      -3: X=0.64000000 Y=0.53500000 Z=0.50000000
B          NPT=  781  R0=.000100000 RMT= 1.42        Z:   5.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -4: X=0.32200000 Y=0.45600000 Z=0.00000000
          MULT= 8          ISPLIT= 8
      -4: X=0.67800000 Y=0.54400000 Z=0.00000000
      -4: X=0.54400000 Y=0.32200000 Z=0.50000000
      -4: X=0.45600000 Y=0.67800000 Z=0.50000000
      -4: X=0.17800000 Y=0.95600000 Z=0.00000000
      -4: X=0.82200000 Y=0.04400000 Z=0.00000000
      -4: X=0.04400000 Y=0.17800000 Z=0.50000000
      -4: X=0.95600000 Y=0.82200000 Z=0.50000000
C          NPT=  781  R0=.000100000 RMT= 1.49        Z:   6.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000