P LATTICE,NONEQUIV.ATOMS 3 62 Pnma MODE OF CALC=RELA unit=bohr 10.208301 7.670398 14.932616 90.000000 90.000000 90.000000 ATOM -1: X=0.22000000 Y=0.25000000 Z=0.41000000 MULT= 4 ISPLIT= 8 -1: X=0.78000000 Y=0.75000000 Z=0.59000000 -1: X=0.72000000 Y=0.25000000 Z=0.09000000 -1: X=0.28000000 Y=0.75000000 Z=0.91000000 Al NPT= 781 R0=.000100000 RMT= 2.05 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=0.03300000 Y=0.25000000 Z=0.71300000 MULT= 4 ISPLIT= 8 -2: X=0.96700000 Y=0.75000000 Z=0.28700000 -2: X=0.53300000 Y=0.25000000 Z=0.78700000 -2: X=0.46700000 Y=0.75000000 Z=0.21300000 Pt NPT= 781 R0=.000005000 RMT= 2.50000 Z: 78.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.16900000 Y=0.25000000 Z=0.07000000 MULT= 4 ISPLIT= 8 -3: X=0.83100000 Y=0.75000000 Z=0.93000000 -3: X=0.66900000 Y=0.25000000 Z=0.43000000 -3: X=0.33100000 Y=0.75000000 Z=0.57000000 Pt NPT= 781 R0=.000005000 RMT= 2.50000 Z: 78.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000