CXZ LATTICE,NONEQUIV.ATOMS 5 15 B2/b MODE OF CALC=RELA unit=bohr 23.050123 13.605461 10.487980 90.000000 90.000000 72.100000 ATOM -1: X=0.63856000 Y=0.17930000 Z=0.08919000 MULT= 4 ISPLIT= 8 -1: X=0.36144000 Y=0.82070000 Z=0.91081000 -1: X=0.36144000 Y=0.32070000 Z=0.08919000 -1: X=0.63856000 Y=0.67930000 Z=0.91081000 Se NPT= 781 R0=.000050000 RMT= 1.65 Z: 34.00000 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=0.00000000 Y=0.50000000 Z=0.00000000 Pd NPT= 781 R0=.000010000 RMT= 2.04 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 -3: X=0.87140000 Y=0.00290000 Z=0.23000000 MULT= 4 ISPLIT= 8 -3: X=0.12860000 Y=0.99710000 Z=0.77000000 -3: X=0.12860000 Y=0.49710000 Z=0.23000000 -3: X=0.87140000 Y=0.50290000 Z=0.77000000 O NPT= 781 R0=.000100000 RMT= 1.49 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.00000000 Y=0.25000000 Z=0.44840000 MULT= 2 ISPLIT= 8 -4: X=0.00000000 Y=0.75000000 Z=0.55160000 O NPT= 781 R0=.000100000 RMT= 1.49 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.62900000 Y=0.36870000 Z=0.27120000 MULT= 4 ISPLIT= 8 -5: X=0.37100000 Y=0.63130000 Z=0.72880000 -5: X=0.37100000 Y=0.13130000 Z=0.27120000 -5: X=0.62900000 Y=0.86870000 Z=0.72880000 O NPT= 781 R0=.000100000 RMT= 1.49 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000