P LATTICE,NONEQUIV.ATOMS 3 62 Pnma MODE OF CALC=RELA unit=bohr 13.895156 8.116374 16.070231 90.000000 90.000000 90.000000 ATOM -1: X=0.02935000 Y=0.25000000 Z=0.67549000 MULT= 4 ISPLIT= 8 -1: X=0.97065000 Y=0.75000000 Z=0.32451000 -1: X=0.52935000 Y=0.25000000 Z=0.82451000 -1: X=0.47065000 Y=0.75000000 Z=0.17549000 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 ATOM -2: X=0.27157000 Y=0.25000000 Z=0.37493000 MULT= 4 ISPLIT= 8 -2: X=0.72843000 Y=0.75000000 Z=0.62507000 -2: X=0.77157000 Y=0.25000000 Z=0.12507000 -2: X=0.22843000 Y=0.75000000 Z=0.87493000 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=0.14009000 Y=0.25000000 Z=0.06177000 MULT= 4 ISPLIT= 8 -3: X=0.85991000 Y=0.75000000 Z=0.93823000 -3: X=0.64009000 Y=0.25000000 Z=0.43823000 -3: X=0.35991000 Y=0.75000000 Z=0.56177000 Mg NPT= 781 R0=.000100000 RMT= 2.39 Z: 12.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000