P LATTICE,NONEQUIV.ATOMS 2 61 Pbca MODE OF CALC=RELA unit=bohr 10.327353 10.465303 14.220189 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 4 ISPLIT= 8 -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 Pd NPT= 781 R0=.000010000 RMT= 2.40 Z: 46.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.10400000 Y=0.39100000 Z=0.08400000 MULT= 8 ISPLIT= 8 -2: X=0.89600000 Y=0.60900000 Z=0.91600000 -2: X=0.60400000 Y=0.39100000 Z=0.41600000 -2: X=0.39600000 Y=0.60900000 Z=0.58400000 -2: X=0.39600000 Y=0.89100000 Z=0.08400000 -2: X=0.60400000 Y=0.10900000 Z=0.91600000 -2: X=0.89600000 Y=0.89100000 Z=0.41600000 -2: X=0.10400000 Y=0.10900000 Z=0.58400000 S NPT= 781 R0=.000100000 RMT= 1.96 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000