B   LATTICE,NONEQUIV.ATOMS   3  206 Ia-3                                       
MODE OF CALC=RELA unit=bohr                                                    
 21.614688 21.614688 21.614688 90.000000 90.000000 90.000000                   
ATOM  -1: X=0.10200000 Y=0.35500000 Z=0.14100000
          MULT=24          ISPLIT= 8
      -1: X=0.89800000 Y=0.64500000 Z=0.85900000
      -1: X=0.89800000 Y=0.14500000 Z=0.14100000
      -1: X=0.10200000 Y=0.85500000 Z=0.85900000
      -1: X=0.10200000 Y=0.64500000 Z=0.35900000
      -1: X=0.89800000 Y=0.35500000 Z=0.64100000
      -1: X=0.14100000 Y=0.10200000 Z=0.35500000
      -1: X=0.85900000 Y=0.89800000 Z=0.64500000
      -1: X=0.89800000 Y=0.85500000 Z=0.35900000
      -1: X=0.10200000 Y=0.14500000 Z=0.64100000
      -1: X=0.85900000 Y=0.39800000 Z=0.35500000
      -1: X=0.14100000 Y=0.60200000 Z=0.64500000
      -1: X=0.14100000 Y=0.89800000 Z=0.14500000
      -1: X=0.85900000 Y=0.10200000 Z=0.85500000
      -1: X=0.85900000 Y=0.60200000 Z=0.14500000
      -1: X=0.14100000 Y=0.39800000 Z=0.85500000
      -1: X=0.35500000 Y=0.14100000 Z=0.10200000
      -1: X=0.64500000 Y=0.85900000 Z=0.89800000
      -1: X=0.64500000 Y=0.35900000 Z=0.10200000
      -1: X=0.35500000 Y=0.64100000 Z=0.89800000
      -1: X=0.35500000 Y=0.85900000 Z=0.39800000
      -1: X=0.64500000 Y=0.14100000 Z=0.60200000
      -1: X=0.64500000 Y=0.64100000 Z=0.39800000
      -1: X=0.35500000 Y=0.35900000 Z=0.60200000
Ca         NPT=  781  R0=.000050000 RMT= 2.24        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=0.30600000 Y=0.00000000 Z=0.25000000
          MULT=12          ISPLIT= 8
      -2: X=0.69400000 Y=0.00000000 Z=0.75000000
      -2: X=0.69400000 Y=0.50000000 Z=0.25000000
      -2: X=0.30600000 Y=0.50000000 Z=0.75000000
      -2: X=0.25000000 Y=0.30600000 Z=0.00000000
      -2: X=0.75000000 Y=0.69400000 Z=0.00000000
      -2: X=0.75000000 Y=0.19400000 Z=0.00000000
      -2: X=0.25000000 Y=0.80600000 Z=0.00000000
      -2: X=0.00000000 Y=0.25000000 Z=0.30600000
      -2: X=0.00000000 Y=0.75000000 Z=0.69400000
      -2: X=0.00000000 Y=0.75000000 Z=0.19400000
      -2: X=0.00000000 Y=0.25000000 Z=0.80600000
N          NPT=  781  R0=.000100000 RMT= 2.13        Z:   7.00000              
LOCAL ROT MATRIX:    0.0000000 0.0000000 1.0000000
                     1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
ATOM  -3: X=0.00000000 Y=0.00000000 Z=0.00000000
          MULT= 4          ISPLIT= 4
      -3: X=0.00000000 Y=0.50000000 Z=0.00000000
      -3: X=0.00000000 Y=0.00000000 Z=0.50000000
      -3: X=0.00000000 Y=0.50000000 Z=0.50000000
N          NPT=  781  R0=.000100000 RMT= 2.13        Z:   7.00000              
LOCAL ROT MATRIX:    0.7071068 0.4082483 0.5773503
                    -0.7071068 0.4082483 0.5773503
                     0.0000000-0.8164966 0.5773503