CXZ LATTICE,NONEQUIV.ATOMS 4 15 B2/b MODE OF CALC=RELA unit=bohr 15.441708 15.334183 9.988147 90.000000 90.000000 85.462000 ATOM -1: X=0.00000000 Y=0.25000000 Z=0.06843000 MULT= 2 ISPLIT= 8 -1: X=0.00000000 Y=0.75000000 Z=0.93157000 Se NPT= 781 R0=.000050000 RMT= 1.63 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=0.75000000 Y=0.00000000 Z=0.25000000 MULT= 2 ISPLIT= 8 -2: X=0.25000000 Y=0.50000000 Z=0.25000000 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=0.97760000 Y=0.08560000 Z=0.24790000 MULT= 4 ISPLIT= 8 -3: X=0.02240000 Y=0.91440000 Z=0.75210000 -3: X=0.02240000 Y=0.41440000 Z=0.24790000 -3: X=0.97760000 Y=0.58560000 Z=0.75210000 O NPT= 781 R0=.000100000 RMT= 1.48 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=0.66790000 Y=0.22120000 Z=0.39430000 MULT= 4 ISPLIT= 8 -4: X=0.33210000 Y=0.77880000 Z=0.60570000 -4: X=0.33210000 Y=0.27880000 Z=0.39430000 -4: X=0.66790000 Y=0.72120000 Z=0.60570000 O NPT= 781 R0=.000100000 RMT= 1.48 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000