P   LATTICE,NONEQUIV.ATOMS   2  136 P42/mnm                                    
MODE OF CALC=RELA unit=bohr                                                    
 12.870925 12.870925  8.348243 90.000000 90.000000 90.000000                   
ATOM  -1: X=0.00000000 Y=0.00000000 Z=0.00000000
          MULT= 2          ISPLIT= 8
      -1: X=0.50000000 Y=0.50000000 Z=0.50000000
Ca         NPT=  781  R0=.000050000 RMT= 2.50000     Z:  20.00000              
LOCAL ROT MATRIX:    0.7071068 0.7071068 0.0000000
                    -0.7071068 0.7071068 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -2: X=0.30386000 Y=0.30386000 Z=0.00000000
          MULT= 4          ISPLIT= 8
      -2: X=0.69614000 Y=0.69614000 Z=0.00000000
      -2: X=0.19614000 Y=0.80386000 Z=0.50000000
      -2: X=0.80386000 Y=0.19614000 Z=0.50000000
Br         NPT=  781  R0=.000050000 RMT= 2.50000     Z:  35.00000              
LOCAL ROT MATRIX:    0.0000000-0.7071068 0.7071068
                     0.0000000 0.7071068 0.7071068
                    -1.0000000 0.0000000 0.0000000