CXY LATTICE,NONEQUIV.ATOMS 4 64 Cmca MODE OF CALC=RELA unit=bohr 19.063557 15.214185 15.265208 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 8 -1: X=0.00000000 Y=0.50000000 Z=0.50000000 Pd NPT= 781 R0=.000010000 RMT= 2.25 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=0.25000000 Y=0.27230000 Z=0.25000000 MULT= 4 ISPLIT= 8 -2: X=0.75000000 Y=0.72770000 Z=0.75000000 -2: X=0.25000000 Y=0.77230000 Z=0.25000000 -2: X=0.75000000 Y=0.22770000 Z=0.75000000 Ag NPT= 781 R0=.000010000 RMT= 2.50000 Z: 47.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.22840000 Y=0.00000000 Z=0.00000000 MULT= 4 ISPLIT= 8 -3: X=0.77160000 Y=0.00000000 Z=0.00000000 -3: X=0.22840000 Y=0.50000000 Z=0.50000000 -3: X=0.77160000 Y=0.50000000 Z=0.50000000 Cl NPT= 781 R0=.000100000 RMT= 1.94 Z: 17.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -4: X=0.00000000 Y=0.18500000 Z=0.20600000 MULT= 4 ISPLIT= 8 -4: X=0.00000000 Y=0.81500000 Z=0.79400000 -4: X=0.00000000 Y=0.68500000 Z=0.29400000 -4: X=0.00000000 Y=0.31500000 Z=0.70600000 Cl NPT= 781 R0=.000100000 RMT= 1.94 Z: 17.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000