CXY LATTICE,NONEQUIV.ATOMS 4 66 Cccm MODE OF CALC=RELA unit=bohr 11.848583 20.446837 20.503529 90.000000 90.000000 90.000000 ATOM -1: X=0.23700000 Y=0.08000000 Z=0.00000000 MULT= 4 ISPLIT= 8 -1: X=0.76300000 Y=0.92000000 Z=0.00000000 -1: X=0.76300000 Y=0.08000000 Z=0.50000000 -1: X=0.23700000 Y=0.92000000 Z=0.50000000 Se NPT= 781 R0=.000050000 RMT= 2.32 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.25000000 Y=0.25000000 Z=0.33300000 MULT= 4 ISPLIT= 8 -2: X=0.75000000 Y=0.75000000 Z=0.66700000 -2: X=0.75000000 Y=0.25000000 Z=0.83300000 -2: X=0.25000000 Y=0.75000000 Z=0.16700000 Se NPT= 781 R0=.000050000 RMT= 2.32 Z: 34.00000 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=0.00000000 Z=0.25000000 MULT= 2 ISPLIT= 8 -3: X=0.00000000 Y=0.00000000 Z=0.75000000 Sr NPT= 781 R0=.000010000 RMT= 2.50000 Z: 38.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.50500000 Y=0.23200000 Z=0.00000000 MULT= 4 ISPLIT= 8 -4: X=0.49500000 Y=0.76800000 Z=0.00000000 -4: X=0.49500000 Y=0.23200000 Z=0.50000000 -4: X=0.50500000 Y=0.76800000 Z=0.50000000 Al NPT= 781 R0=.000100000 RMT= 2.10 Z: 13.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000