CXY LATTICE,NONEQUIV.ATOMS 6 63 Cmcm MODE OF CALC=RELA unit=bohr 14.896711 14.909939 14.940175 90.000000 90.000000 90.000000 ATOM -1: X=0.25000000 Y=0.25000000 Z=0.00000000 MULT= 4 ISPLIT= 8 -1: X=0.25000000 Y=0.25000000 Z=0.50000000 -1: X=0.75000000 Y=0.25000000 Z=0.00000000 -1: X=0.75000000 Y=0.25000000 Z=0.50000000 Nb NPT= 781 R0=.000010000 RMT= 1.96 Z: 41.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.00000000 Y=0.50100000 Z=0.25000000 MULT= 2 ISPLIT= 8 -2: X=0.00000000 Y=0.49900000 Z=0.75000000 Ag NPT= 781 R0=.000010000 RMT= 2.50000 Z: 47.00000 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=0.00600000 Z=0.25000000 MULT= 2 ISPLIT= 8 -3: X=0.00000000 Y=0.99400000 Z=0.75000000 Ag NPT= 781 R0=.000010000 RMT= 2.50000 Z: 47.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.21730000 Y=0.00000000 Z=0.00000000 MULT= 4 ISPLIT= 8 -4: X=0.78270000 Y=0.00000000 Z=0.00000000 -4: X=0.21730000 Y=0.00000000 Z=0.50000000 -4: X=0.78270000 Y=0.00000000 Z=0.50000000 O NPT= 781 R0=.000100000 RMT= 1.77 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -5: X=0.00000000 Y=0.27410000 Z=0.02050000 MULT= 4 ISPLIT= 8 -5: X=0.00000000 Y=0.72590000 Z=0.97950000 -5: X=0.00000000 Y=0.27410000 Z=0.47950000 -5: X=0.00000000 Y=0.72590000 Z=0.52050000 O NPT= 781 R0=.000100000 RMT= 1.77 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -6: X=0.27100000 Y=0.25440000 Z=0.25000000 MULT= 4 ISPLIT= 8 -6: X=0.72900000 Y=0.74560000 Z=0.75000000 -6: X=0.72900000 Y=0.25440000 Z=0.25000000 -6: X=0.27100000 Y=0.74560000 Z=0.75000000 O NPT= 781 R0=.000100000 RMT= 1.77 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000