P LATTICE,NONEQUIV.ATOMS 3 62 Pnma MODE OF CALC=RELA unit=bohr 10.217749 7.674178 14.681282 90.000000 90.000000 90.000000 ATOM -1: X=0.19700000 Y=0.25000000 Z=0.39900000 MULT= 4 ISPLIT= 8 -1: X=0.80300000 Y=0.75000000 Z=0.60100000 -1: X=0.69700000 Y=0.25000000 Z=0.10100000 -1: X=0.30300000 Y=0.75000000 Z=0.89900000 Al NPT= 781 R0=.000100000 RMT= 2.19 Z: 13.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.16700000 Y=0.25000000 Z=0.06500000 MULT= 4 ISPLIT= 8 -2: X=0.83300000 Y=0.75000000 Z=0.93500000 -2: X=0.66700000 Y=0.25000000 Z=0.43500000 -2: X=0.33300000 Y=0.75000000 Z=0.56500000 Pd NPT= 781 R0=.000010000 RMT= 2.50000 Z: 46.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.04300000 Y=0.25000000 Z=0.71300000 MULT= 4 ISPLIT= 8 -3: X=0.95700000 Y=0.75000000 Z=0.28700000 -3: X=0.54300000 Y=0.25000000 Z=0.78700000 -3: X=0.45700000 Y=0.75000000 Z=0.21300000 Pd NPT= 781 R0=.000010000 RMT= 2.50000 Z: 46.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000