P LATTICE,NONEQUIV.ATOMS 3 62 Pnma MODE OF CALC=RELA unit=bohr 13.020213 8.343141 14.607583 90.000000 90.000000 90.000000 ATOM -1: X=0.03100000 Y=0.25000000 Z=0.67900000 MULT= 4 ISPLIT= 8 -1: X=0.96900000 Y=0.75000000 Z=0.32100000 -1: X=0.53100000 Y=0.25000000 Z=0.82100000 -1: X=0.46900000 Y=0.75000000 Z=0.17900000 Y NPT= 781 R0=.000010000 RMT= 2.50000 Z: 39.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.27200000 Y=0.25000000 Z=0.37800000 MULT= 4 ISPLIT= 8 -2: X=0.72800000 Y=0.75000000 Z=0.62200000 -2: X=0.77200000 Y=0.25000000 Z=0.12200000 -2: X=0.22800000 Y=0.75000000 Z=0.87800000 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=0.14000000 Y=0.25000000 Z=0.06000000 MULT= 4 ISPLIT= 8 -3: X=0.86000000 Y=0.75000000 Z=0.94000000 -3: X=0.64000000 Y=0.25000000 Z=0.44000000 -3: X=0.36000000 Y=0.75000000 Z=0.56000000 Al NPT= 781 R0=.000100000 RMT= 2.24 Z: 13.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000