R LATTICE,NONEQUIV.ATOMS 5 155 R32 MODE OF CALC=RELA unit=bohr 10.308456 10.308456 44.924457 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=0.27918000 Y=0.27918000 Z=0.27918000 MULT= 2 ISPLIT= 4 -2: X=0.72082000 Y=0.72082000 Z=0.72082000 Sb NPT= 781 R0=.000010000 RMT= 1.96 Z: 51.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.07220000 Y=0.07220000 Z=0.07220000 MULT= 2 ISPLIT= 4 -3: X=0.92780000 Y=0.92780000 Z=0.92780000 Al NPT= 781 R0=.000100000 RMT= 1.61 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 -4: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 4 O NPT= 781 R0=.000100000 RMT= 1.61 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=0.43140000 Y=0.84140000 Z=0.01940000 MULT= 6 ISPLIT= 8 -5: X=0.84140000 Y=0.01940000 Z=0.43140000 -5: X=0.56860000 Y=0.98060000 Z=0.15860000 -5: X=0.01940000 Y=0.43140000 Z=0.84140000 -5: X=0.98060000 Y=0.15860000 Z=0.56860000 -5: X=0.15860000 Y=0.56860000 Z=0.98060000 O NPT= 781 R0=.000100000 RMT= 1.61 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000