H   LATTICE,NONEQUIV.ATOMS   8  144 P31                                        
MODE OF CALC=RELA unit=bohr                                                    
 13.731884 13.731884 13.428961 90.000000 90.000000120.000000                   
ATOM  -1: X=0.72510000 Y=0.05850000 Z=0.16333000
          MULT= 3          ISPLIT= 8
      -1: X=0.94150000 Y=0.66660000 Z=0.49666333
      -1: X=0.33340000 Y=0.27490000 Z=0.82999667
Ba         NPT=  781  R0=.000010000 RMT= 2.46        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  -2: X=0.24460000 Y=0.57730000 Z=0.16680000
          MULT= 3          ISPLIT= 8
      -2: X=0.42270000 Y=0.66730000 Z=0.50013333
      -2: X=0.33270000 Y=0.75540000 Z=0.83346667
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  -3: X=0.33310000 Y=0.26920000 Z=0.32813000
          MULT= 3          ISPLIT= 8
      -3: X=0.73080000 Y=0.06390000 Z=0.66146333
      -3: X=0.93610000 Y=0.66690000 Z=0.99479667
As         NPT=  781  R0=.000050000 RMT= 1.60        Z:  33.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -4: X=0.18980000 Y=0.34350000 Z=0.18563000
          MULT= 3          ISPLIT= 8
      -4: X=0.65650000 Y=0.84630000 Z=0.51896333
      -4: X=0.15370000 Y=0.81020000 Z=0.85229667
O          NPT=  781  R0=.000100000 RMT= 1.41        Z:   8.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -5: X=0.18500000 Y=0.08040000 Z=0.48353000
          MULT= 3          ISPLIT= 8
      -5: X=0.91960000 Y=0.10460000 Z=0.81686333
      -5: X=0.89540000 Y=0.81500000 Z=0.15019667
O          NPT=  781  R0=.000100000 RMT= 1.41        Z:   8.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -6: X=0.01220000 Y=0.51970000 Z=0.13990000
          MULT= 3          ISPLIT= 8
      -6: X=0.48030000 Y=0.49250000 Z=0.47323333
      -6: X=0.50750000 Y=0.98780000 Z=0.80656667
O          NPT=  781  R0=.000100000 RMT= 1.41        Z:   8.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -7: X=0.48080000 Y=0.23030000 Z=0.18123000
          MULT= 3          ISPLIT= 8
      -7: X=0.76970000 Y=0.25050000 Z=0.51456333
      -7: X=0.74950000 Y=0.51920000 Z=0.84789667
O          NPT=  781  R0=.000100000 RMT= 1.41        Z:   8.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -8: X=0.33640000 Y=0.69870000 Z=0.32810000
          MULT= 3          ISPLIT= 8
      -8: X=0.30130000 Y=0.63770000 Z=0.66143333
      -8: X=0.36230000 Y=0.66360000 Z=0.99476667
O          NPT=  781  R0=.000100000 RMT= 1.41        Z:   8.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000