P LATTICE,NONEQUIV.ATOMS 2 58 Pnnm MODE OF CALC=RELA unit=bohr 12.642268 15.117809 7.180959 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= 2.44 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=0.28700000 Y=0.36900000 Z=0.00000000 MULT= 4 ISPLIT= 8 -2: X=0.71300000 Y=0.63100000 Z=0.00000000 -2: X=0.21300000 Y=0.86900000 Z=0.50000000 -2: X=0.78700000 Y=0.13100000 Z=0.50000000 I NPT= 781 R0=.000010000 RMT= 2.44 Z: 53.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000