CXY LATTICE,NONEQUIV.ATOMS 3 63 Cmcm MODE OF CALC=RELA unit=bohr 8.168908 19.896737 15.702679 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.06050000 Z=0.25000000 MULT= 2 ISPLIT=15 -1: X=0.00000000 Y=0.93950000 Z=0.75000000 La NPT= 781 R0=.000010000 RMT= 2.00000 Z: 57.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.00000000 Y=0.35030000 Z=0.06030000 MULT= 4 ISPLIT=15 -2: X=0.00000000 Y=0.64970000 Z=0.93970000 -2: X=0.00000000 Y=0.35030000 Z=0.43970000 -2: X=0.00000000 Y=0.64970000 Z=0.56030000 Mg NPT= 781 R0=.000100000 RMT= 2.00000 Z: 12.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.00000000 Y=0.77520000 Z=0.25000000 MULT= 2 ISPLIT=15 -3: X=0.00000000 Y=0.22480000 Z=0.75000000 Pd NPT= 781 R0=.000010000 RMT= 2.00000 Z: 46.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000