CXY LATTICE,NONEQUIV.ATOMS 4 63 Cmcm MODE OF CALC=RELA unit=bohr 12.009210 26.263414 11.149384 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.58060000 Z=0.25000000 MULT= 2 ISPLIT= 8 -1: X=0.00000000 Y=0.41940000 Z=0.75000000 K NPT= 781 R0=.000050000 RMT= 2.50000 Z: 19.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.00000000 Y=0.21120000 Z=0.25000000 MULT= 2 ISPLIT= 8 -2: X=0.00000000 Y=0.78880000 Z=0.75000000 K NPT= 781 R0=.000050000 RMT= 2.50000 Z: 19.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 8 -3: X=0.00000000 Y=0.00000000 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 -4: X=0.32960000 Y=0.38820000 Z=0.25000000 MULT= 4 ISPLIT= 8 -4: X=0.67040000 Y=0.61180000 Z=0.75000000 -4: X=0.67040000 Y=0.38820000 Z=0.25000000 -4: X=0.32960000 Y=0.61180000 Z=0.75000000 P NPT= 781 R0=.000100000 RMT= 1.97 Z: 15.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000