P LATTICE,NONEQUIV.ATOMS 2 58 Pnnm MODE OF CALC=RELA unit=bohr 5.996101 7.868820 9.603588 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 8 -1: X=0.50000000 Y=0.50000000 Z=0.50000000 Pd NPT= 781 R0=.000010000 RMT= 1.76 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=0.20000000 Y=0.38000000 Z=0.00000000 MULT= 4 ISPLIT= 8 -2: X=0.80000000 Y=0.62000000 Z=0.00000000 -2: X=0.30000000 Y=0.88000000 Z=0.50000000 -2: X=0.70000000 Y=0.12000000 Z=0.50000000 N NPT= 781 R0=.000100000 RMT= 1.44 Z: 7.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000