R LATTICE,NONEQUIV.ATOMS 5 155 R32 MODE OF CALC=RELA unit=bohr 9.450521 9.450521 46.067745 90.000000 90.000000120.000000 ATOM -1: X=0.50000000 Y=0.50000000 Z=0.50000000 MULT= 1 ISPLIT= 4 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 -2: X=0.06830000 Y=0.06830000 Z=0.06830000 MULT= 2 ISPLIT= 4 -2: X=0.93170000 Y=0.93170000 Z=0.93170000 Al NPT= 781 R0=.000100000 RMT= 1.56 Z: 13.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.23710000 Y=0.23710000 Z=0.23710000 MULT= 2 ISPLIT= 4 -3: X=0.76290000 Y=0.76290000 Z=0.76290000 B NPT= 781 R0=.000100000 RMT= 1.18 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=0.00000000 MULT= 1 ISPLIT= 4 O NPT= 781 R0=.000100000 RMT= 1.38 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=0.45937000 Y=0.85857000 Z=0.97987000 MULT= 6 ISPLIT= 8 -5: X=0.85857000 Y=0.97987000 Z=0.45937000 -5: X=0.54063000 Y=0.02013000 Z=0.14143000 -5: X=0.97987000 Y=0.45937000 Z=0.85857000 -5: X=0.02013000 Y=0.14143000 Z=0.54063000 -5: X=0.14143000 Y=0.54063000 Z=0.02013000 O NPT= 781 R0=.000100000 RMT= 1.38 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000