B   LATTICE,NONEQUIV.ATOMS   5  140 I4/mcm                                     
MODE OF CALC=RELA unit=bohr                                                    
 16.129946 16.129946 28.374238 90.000000 90.000000 90.000000                   
ATOM  -1: X=0.15332000 Y=0.65332000 Z=0.00000000
          MULT= 4          ISPLIT= 8
      -1: X=0.84668000 Y=0.34668000 Z=0.00000000
      -1: X=0.34668000 Y=0.15332000 Z=0.00000000
      -1: X=0.65332000 Y=0.84668000 Z=0.00000000
Ba         NPT=  781  R0=.000010000 RMT= 2.50000     Z:  56.00000              
LOCAL ROT MATRIX:    0.0000000-0.7071068 0.7071068
                     0.0000000 0.7071068 0.7071068
                    -1.0000000 0.0000000 0.0000000
ATOM  -2: X=0.00000000 Y=0.00000000 Z=0.25000000
          MULT= 2          ISPLIT=-2
      -2: X=0.00000000 Y=0.00000000 Z=0.75000000
Ba         NPT=  781  R0=.000010000 RMT= 2.50000     Z:  56.00000              
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=0.50000000 Z=0.25000000
          MULT= 2          ISPLIT=-2
      -3: X=0.00000000 Y=0.50000000 Z=0.75000000
In         NPT=  781  R0=.000010000 RMT= 2.43        Z:  49.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -4: X=0.66114000 Y=0.16114000 Z=0.14272000
          MULT= 8          ISPLIT= 8
      -4: X=0.33886000 Y=0.83886000 Z=0.85728000
      -4: X=0.83886000 Y=0.66114000 Z=0.14272000
      -4: X=0.16114000 Y=0.33886000 Z=0.85728000
      -4: X=0.33886000 Y=0.83886000 Z=0.14272000
      -4: X=0.66114000 Y=0.16114000 Z=0.85728000
      -4: X=0.16114000 Y=0.33886000 Z=0.14272000
      -4: X=0.83886000 Y=0.66114000 Z=0.85728000
Se         NPT=  781  R0=.000050000 RMT= 2.31        Z:  34.00000              
LOCAL ROT MATRIX:    0.0000000-0.7071068-0.7071068
                     0.0000000-0.7071068 0.7071068
                    -1.0000000 0.0000000 0.0000000
ATOM  -5: X=0.00000000 Y=0.00000000 Z=0.00000000
          MULT= 2          ISPLIT=-2
      -5: X=0.00000000 Y=0.00000000 Z=0.50000000
Cl         NPT=  781  R0=.000100000 RMT= 2.50000     Z:  17.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000