CXY LATTICE,NONEQUIV.ATOMS 5 65 Cmmm MODE OF CALC=RELA unit=bohr 10.542782 25.070997 13.728860 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 8 Au NPT= 781 R0=.000005000 RMT= 2.47 Z: 79.00000 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=0.50000000 MULT= 2 ISPLIT= 8 -2: X=0.75000000 Y=0.25000000 Z=0.50000000 Au NPT= 781 R0=.000005000 RMT= 2.47 Z: 79.00000 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=0.10730000 Z=0.30490000 MULT= 4 ISPLIT= 8 -3: X=0.00000000 Y=0.89270000 Z=0.69510000 -3: X=0.00000000 Y=0.10730000 Z=0.69510000 -3: X=0.00000000 Y=0.89270000 Z=0.30490000 Au NPT= 781 R0=.000005000 RMT= 2.47 Z: 79.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -4: X=0.50000000 Y=0.00000000 Z=0.50000000 MULT= 1 ISPLIT= 8 Rb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 37.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.00000000 Y=0.33700000 Z=0.00000000 MULT= 2 ISPLIT= 8 -5: X=0.00000000 Y=0.66300000 Z=0.00000000 Rb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 37.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000