CXY LATTICE,NONEQUIV.ATOMS 5 63 Cmcm MODE OF CALC=RELA unit=bohr 8.033226 19.664490 26.688602 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.20240000 Z=0.59400000 MULT= 4 ISPLIT= 8 -1: X=0.00000000 Y=0.79760000 Z=0.40600000 -1: X=0.00000000 Y=0.20240000 Z=0.90600000 -1: X=0.00000000 Y=0.79760000 Z=0.09400000 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=0.09090000 Z=0.11170000 MULT= 4 ISPLIT= 8 -2: X=0.00000000 Y=0.90910000 Z=0.88830000 -2: X=0.00000000 Y=0.09090000 Z=0.38830000 -2: X=0.00000000 Y=0.90910000 Z=0.61170000 Y NPT= 781 R0=.000010000 RMT= 2.50000 Z: 39.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -3: X=0.00000000 Y=0.36630000 Z=0.25000000 MULT= 2 ISPLIT= 8 -3: X=0.00000000 Y=0.63370000 Z=0.75000000 Y NPT= 781 R0=.000010000 RMT= 2.50000 Z: 39.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.00000000 Y=0.39500000 Z=0.03700000 MULT= 4 ISPLIT= 8 -4: X=0.00000000 Y=0.60500000 Z=0.96300000 -4: X=0.00000000 Y=0.39500000 Z=0.46300000 -4: X=0.00000000 Y=0.60500000 Z=0.53700000 Si NPT= 781 R0=.000100000 RMT= 1.99 Z: 14.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -5: X=0.00000000 Y=0.66600000 Z=0.25000000 MULT= 2 ISPLIT= 8 -5: X=0.00000000 Y=0.33400000 Z=0.75000000 Si NPT= 781 R0=.000100000 RMT= 1.99 Z: 14.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000