P LATTICE,NONEQUIV.ATOMS 2 205 Pa-3 MODE OF CALC=RELA unit=bohr 9.360003 9.360003 9.360003 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 4 ISPLIT=15 -1: X=0.50000000 Y=0.00000000 Z=0.50000000 -1: X=0.50000000 Y=0.50000000 Z=0.00000000 -1: X=0.00000000 Y=0.50000000 Z=0.50000000 Re NPT= 781 R0=.000005000 RMT= 2.00000 Z: 75.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.35452000 Y=0.35452000 Z=0.35452000 MULT= 8 ISPLIT=15 -2: X=0.64548000 Y=0.64548000 Z=0.64548000 -2: X=0.14548000 Y=0.64548000 Z=0.85452000 -2: X=0.85452000 Y=0.35452000 Z=0.14548000 -2: X=0.85452000 Y=0.14548000 Z=0.64548000 -2: X=0.14548000 Y=0.85452000 Z=0.35452000 -2: X=0.64548000 Y=0.85452000 Z=0.14548000 -2: X=0.35452000 Y=0.14548000 Z=0.85452000 N NPT= 781 R0=.000100000 RMT= 2.00000 Z: 7.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000