P   LATTICE,NONEQUIV.ATOMS   5  123 P4/mmm                                     
MODE OF CALC=RELA unit=bohr                                                    
  6.707394  6.707394 15.521455 90.000000 90.000000 90.000000                   
ATOM  -1: X=0.50000000 Y=0.50000000 Z=0.22220000
          MULT= 2          ISPLIT=-2
      -1: X=0.50000000 Y=0.50000000 Z=0.77780000
Ca         NPT=  781  R0=.000050000 RMT= 2.20        Z:  20.00000              
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=-2
Ca         NPT=  781  R0=.000050000 RMT= 2.20        Z:  20.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -3: X=0.00000000 Y=0.00000000 Z=0.00000000
          MULT= 1          ISPLIT=-2
B          NPT=  781  R0=.000100000 RMT= 1.21        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=0.00000000 Y=0.00000000 Z=0.16460000
          MULT= 2          ISPLIT=-2
      -4: X=0.00000000 Y=0.00000000 Z=0.83540000
N          NPT=  781  R0=.000100000 RMT= 1.33        Z:   7.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -5: X=0.50000000 Y=0.50000000 Z=0.50000000
          MULT= 1          ISPLIT=-2
N          NPT=  781  R0=.000100000 RMT= 1.33        Z:   7.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000