CXY LATTICE,NONEQUIV.ATOMS 3 64 Cmca MODE OF CALC=RELA unit=bohr 32.403134 12.203851 12.260543 90.000000 90.000000 90.000000 ATOM -1: X=0.08536000 Y=0.00000000 Z=0.00000000 MULT= 4 ISPLIT= 8 -1: X=0.91464000 Y=0.00000000 Z=0.00000000 -1: X=0.08536000 Y=0.50000000 Z=0.50000000 -1: X=0.91464000 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=0.16013000 Z=0.33910000 MULT= 4 ISPLIT= 8 -2: X=0.00000000 Y=0.83987000 Z=0.66090000 -2: X=0.00000000 Y=0.66013000 Z=0.16090000 -2: X=0.00000000 Y=0.33987000 Z=0.83910000 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=0.16857000 Y=0.32955000 Z=0.16930000 MULT= 8 ISPLIT= 8 -3: X=0.83143000 Y=0.67045000 Z=0.83070000 -3: X=0.16857000 Y=0.82955000 Z=0.33070000 -3: X=0.83143000 Y=0.17045000 Z=0.66930000 -3: X=0.83143000 Y=0.32955000 Z=0.16930000 -3: X=0.16857000 Y=0.67045000 Z=0.83070000 -3: X=0.83143000 Y=0.82955000 Z=0.33070000 -3: X=0.16857000 Y=0.17045000 Z=0.66930000 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