CXY LATTICE,NONEQUIV.ATOMS 2 63 Cmcm MODE OF CALC=RELA unit=bohr 9.505133 18.697895 5.907851 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.37000000 Z=0.25000000 MULT= 2 ISPLIT= 8 -1: X=0.00000000 Y=0.63000000 Z=0.75000000 Sc NPT= 781 R0=.000050000 RMT= 2.50000 Z: 21.00000 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=0.09000000 Z=0.25000000 MULT= 2 ISPLIT= 8 -2: X=0.00000000 Y=0.91000000 Z=0.75000000 Al NPT= 781 R0=.000100000 RMT= 2.23 Z: 13.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000