P LATTICE,NONEQUIV.ATOMS 2 58 Pnnm MODE OF CALC=RELA unit=bohr 8.866217 9.688815 5.876292 90.000000 90.000000 90.000000 ATOM -1: X=0.25000000 Y=0.34489000 Z=0.00000000 MULT= 4 ISPLIT= 8 -1: X=0.75000000 Y=0.65511000 Z=0.00000000 -1: X=0.25000000 Y=0.84489000 Z=0.50000000 -1: X=0.75000000 Y=0.15511000 Z=0.50000000 Pd NPT= 781 R0=.000010000 RMT= 2.27 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=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 8 -2: X=0.50000000 Y=0.50000000 Z=0.50000000 B NPT= 781 R0=.000100000 RMT= 1.68 Z: 5.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000