CXY LATTICE,NONEQUIV.ATOMS 3 64 Cmca MODE OF CALC=RELA unit=bohr 32.503290 12.226528 12.283220 90.000000 90.000000 90.000000 ATOM -1: X=0.08400000 Y=0.00000000 Z=0.00000000 MULT= 4 ISPLIT= 8 -1: X=0.91600000 Y=0.00000000 Z=0.00000000 -1: X=0.08400000 Y=0.50000000 Z=0.50000000 -1: X=0.91600000 Y=0.50000000 Z=0.50000000 Pd NPT= 781 R0=.000010000 RMT= 2.50000 Z: 46.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -2: X=0.00000000 Y=0.17000000 Z=0.33000000 MULT= 4 ISPLIT= 8 -2: X=0.00000000 Y=0.83000000 Z=0.67000000 -2: X=0.00000000 Y=0.67000000 Z=0.17000000 -2: X=0.00000000 Y=0.33000000 Z=0.83000000 Sn NPT= 781 R0=.000010000 RMT= 2.50000 Z: 50.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -3: X=0.16800000 Y=0.33000000 Z=0.17000000 MULT= 8 ISPLIT= 8 -3: X=0.83200000 Y=0.67000000 Z=0.83000000 -3: X=0.16800000 Y=0.83000000 Z=0.33000000 -3: X=0.83200000 Y=0.17000000 Z=0.67000000 -3: X=0.83200000 Y=0.33000000 Z=0.17000000 -3: X=0.16800000 Y=0.67000000 Z=0.83000000 -3: X=0.83200000 Y=0.83000000 Z=0.33000000 -3: X=0.16800000 Y=0.17000000 Z=0.67000000 Sn NPT= 781 R0=.000010000 RMT= 2.50000 Z: 50.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000