CXY LATTICE,NONEQUIV.ATOMS 3 63 Cmcm MODE OF CALC=RELA unit=bohr 6.050147 26.278343 5.861930 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.41002000 Z=0.25000000 MULT= 2 ISPLIT= 8 -1: X=0.00000000 Y=0.58998000 Z=0.75000000 W NPT= 781 R0=.000005000 RMT= 2.50000 Z: 74.00000 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=0.19942000 Z=0.25000000 MULT= 2 ISPLIT= 8 -2: X=0.00000000 Y=0.80058000 Z=0.75000000 Al NPT= 781 R0=.000100000 RMT= 2.30 Z: 13.00000 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=0.03550000 Z=0.25000000 MULT= 2 ISPLIT= 8 -3: X=0.00000000 Y=0.96450000 Z=0.75000000 B NPT= 781 R0=.000100000 RMT= 1.73 Z: 5.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000