CXY LATTICE,NONEQUIV.ATOMS 4 63 Cmcm MODE OF CALC=RELA unit=bohr 10.034446 15.414496 13.568234 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 8 -1: X=0.00000000 Y=0.00000000 Z=0.50000000 Cd NPT= 781 R0=.000010000 RMT= 2.25 Z: 48.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -2: X=0.00000000 Y=0.37000000 Z=0.25000000 MULT= 2 ISPLIT= 8 -2: X=0.00000000 Y=0.63000000 Z=0.75000000 S NPT= 781 R0=.000100000 RMT= 1.39 Z: 16.00000 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=0.26500000 Z=0.07500000 MULT= 4 ISPLIT= 8 -3: X=0.00000000 Y=0.73500000 Z=0.92500000 -3: X=0.00000000 Y=0.26500000 Z=0.42500000 -3: X=0.00000000 Y=0.73500000 Z=0.57500000 O NPT= 781 R0=.000100000 RMT= 1.46 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 -4: X=0.25000000 Y=0.47500000 Z=0.25000000 MULT= 4 ISPLIT= 8 -4: X=0.75000000 Y=0.52500000 Z=0.75000000 -4: X=0.75000000 Y=0.47500000 Z=0.25000000 -4: X=0.25000000 Y=0.52500000 Z=0.75000000 O NPT= 781 R0=.000100000 RMT= 1.46 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000