P LATTICE,NONEQUIV.ATOMS 3 62 Pnma MODE OF CALC=RELA unit=bohr 13.526849 8.098043 14.652181 90.000000 90.000000 90.000000 ATOM -1: X=0.28928000 Y=0.25000000 Z=0.38355000 MULT= 4 ISPLIT= 8 -1: X=0.71072000 Y=0.75000000 Z=0.61645000 -1: X=0.78928000 Y=0.25000000 Z=0.11645000 -1: X=0.21072000 Y=0.75000000 Z=0.88355000 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 -2: X=0.14460000 Y=0.25000000 Z=0.06540000 MULT= 4 ISPLIT= 8 -2: X=0.85540000 Y=0.75000000 Z=0.93460000 -2: X=0.64460000 Y=0.25000000 Z=0.43460000 -2: X=0.35540000 Y=0.75000000 Z=0.56540000 Al NPT= 781 R0=.000100000 RMT= 2.18 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 -3: X=0.02040000 Y=0.25000000 Z=0.67660000 MULT= 4 ISPLIT= 8 -3: X=0.97960000 Y=0.75000000 Z=0.32340000 -3: X=0.52040000 Y=0.25000000 Z=0.82340000 -3: X=0.47960000 Y=0.75000000 Z=0.17660000 Ca NPT= 781 R0=.000050000 RMT= 2.50000 Z: 20.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000