B   LATTICE,NONEQUIV.ATOMS   7   87 I4/m                                       
MODE OF CALC=RELA unit=bohr                                                    
 15.464952 15.464952 21.310820 90.000000 90.000000 90.000000                   
ATOM  -1: X=0.21441000 Y=0.36193000 Z=0.00000000
          MULT= 4          ISPLIT= 8
      -1: X=0.78559000 Y=0.63807000 Z=0.00000000
      -1: X=0.63807000 Y=0.21441000 Z=0.00000000
      -1: X=0.36193000 Y=0.78559000 Z=0.00000000
Zr         NPT=  781  R0=.000010000 RMT= 1.92        Z:  40.00000              
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=0.19482000
          MULT= 2          ISPLIT=-2
      -2: X=0.00000000 Y=0.00000000 Z=0.80518000
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=0.00000000
          MULT= 2          ISPLIT= 8
      -3: X=0.50000000 Y=0.00000000 Z=0.00000000
F          NPT=  781  R0=.000100000 RMT= 1.82        Z:   9.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -4: X=0.18800000 Y=0.11990000 Z=0.00000000
          MULT= 4          ISPLIT= 8
      -4: X=0.81200000 Y=0.88010000 Z=0.00000000
      -4: X=0.88010000 Y=0.18800000 Z=0.00000000
      -4: X=0.11990000 Y=0.81200000 Z=0.00000000
F          NPT=  781  R0=.000100000 RMT= 1.82        Z:   9.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -5: X=0.11150000 Y=0.32430000 Z=0.16360000
          MULT= 8          ISPLIT= 8
      -5: X=0.88850000 Y=0.67570000 Z=0.83640000
      -5: X=0.67570000 Y=0.11150000 Z=0.16360000
      -5: X=0.32430000 Y=0.88850000 Z=0.83640000
      -5: X=0.88850000 Y=0.67570000 Z=0.16360000
      -5: X=0.11150000 Y=0.32430000 Z=0.83640000
      -5: X=0.32430000 Y=0.88850000 Z=0.16360000
      -5: X=0.67570000 Y=0.11150000 Z=0.83640000
F          NPT=  781  R0=.000100000 RMT= 1.82        Z:   9.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -6: X=0.07230000 Y=0.20570000 Z=0.39610000
          MULT= 8          ISPLIT= 8
      -6: X=0.92770000 Y=0.79430000 Z=0.60390000
      -6: X=0.79430000 Y=0.07230000 Z=0.39610000
      -6: X=0.20570000 Y=0.92770000 Z=0.60390000
      -6: X=0.92770000 Y=0.79430000 Z=0.39610000
      -6: X=0.07230000 Y=0.20570000 Z=0.60390000
      -6: X=0.20570000 Y=0.92770000 Z=0.39610000
      -6: X=0.79430000 Y=0.07230000 Z=0.60390000
F          NPT=  781  R0=.000100000 RMT= 1.82        Z:   9.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -7: X=0.00000000 Y=0.50000000 Z=0.25000000
          MULT= 2          ISPLIT=-2
      -7: X=0.00000000 Y=0.50000000 Z=0.75000000
Li         NPT=  781  R0=.000100000 RMT= 1.61        Z:   3.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000