P LATTICE,NONEQUIV.ATOMS 6 62 Pnma MODE OF CALC=RELA unit=bohr 18.666715 10.724196 8.178735 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 4 ISPLIT= 8 -1: X=0.50000000 Y=0.00000000 Z=0.50000000 -1: X=0.50000000 Y=0.50000000 Z=0.50000000 -1: X=0.00000000 Y=0.50000000 Z=0.00000000 Al NPT= 781 R0=.000100000 RMT= 1.74 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 -2: X=0.22380000 Y=0.25000000 Z=0.51640000 MULT= 4 ISPLIT= 8 -2: X=0.77620000 Y=0.75000000 Z=0.48360000 -2: X=0.72380000 Y=0.25000000 Z=0.98360000 -2: X=0.27620000 Y=0.75000000 Z=0.01640000 Mg NPT= 781 R0=.000100000 RMT= 1.92 Z: 12.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.41160000 Y=0.25000000 Z=0.09430000 MULT= 4 ISPLIT= 8 -3: X=0.58840000 Y=0.75000000 Z=0.90570000 -3: X=0.91160000 Y=0.25000000 Z=0.40570000 -3: X=0.08840000 Y=0.75000000 Z=0.59430000 B NPT= 781 R0=.000100000 RMT= 1.27 Z: 5.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.42020000 Y=0.25000000 Z=0.75820000 MULT= 4 ISPLIT= 8 -4: X=0.57980000 Y=0.75000000 Z=0.24180000 -4: X=0.92020000 Y=0.25000000 Z=0.74180000 -4: X=0.07980000 Y=0.75000000 Z=0.25820000 O NPT= 781 R0=.000100000 RMT= 1.47 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -5: X=0.05500000 Y=0.25000000 Z=0.24410000 MULT= 4 ISPLIT= 8 -5: X=0.94500000 Y=0.75000000 Z=0.75590000 -5: X=0.55500000 Y=0.25000000 Z=0.25590000 -5: X=0.44500000 Y=0.75000000 Z=0.74410000 O NPT= 781 R0=.000100000 RMT= 1.47 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -6: X=0.35130000 Y=0.04100000 Z=0.23420000 MULT= 8 ISPLIT= 8 -6: X=0.64870000 Y=0.95900000 Z=0.76580000 -6: X=0.85130000 Y=0.04100000 Z=0.26580000 -6: X=0.14870000 Y=0.95900000 Z=0.73420000 -6: X=0.14870000 Y=0.54100000 Z=0.73420000 -6: X=0.85130000 Y=0.45900000 Z=0.26580000 -6: X=0.64870000 Y=0.54100000 Z=0.76580000 -6: X=0.35130000 Y=0.45900000 Z=0.23420000 O NPT= 781 R0=.000100000 RMT= 1.47 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000