CXY LATTICE,NONEQUIV.ATOMS 5 63 Cmcm MODE OF CALC=RELA unit=bohr 6.826447 28.245548 9.943172 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.08360000 Z=0.25000000 MULT= 2 ISPLIT= 8 -1: X=0.00000000 Y=0.91640000 Z=0.75000000 Al NPT= 781 R0=.000100000 RMT= 1.64 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 -2: X=0.00000000 Y=0.30830000 Z=0.25000000 MULT= 2 ISPLIT= 8 -2: X=0.00000000 Y=0.69170000 Z=0.75000000 Na NPT= 781 R0=.000100000 RMT= 2.10 Z: 11.00000 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=0.16910000 Z=0.01150000 MULT= 4 ISPLIT= 8 -3: X=0.00000000 Y=0.83090000 Z=0.98850000 -3: X=0.00000000 Y=0.16910000 Z=0.48850000 -3: X=0.00000000 Y=0.83090000 Z=0.51150000 F NPT= 781 R0=.000100000 RMT= 1.72 Z: 9.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -4: X=0.00000000 Y=0.58200000 Z=0.25000000 MULT= 2 ISPLIT= 8 -4: X=0.00000000 Y=0.41800000 Z=0.75000000 F NPT= 781 R0=.000100000 RMT= 1.72 Z: 9.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -5: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 8 -5: X=0.00000000 Y=0.00000000 Z=0.50000000 F NPT= 781 R0=.000100000 RMT= 1.72 Z: 9.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000