CXY LATTICE,NONEQUIV.ATOMS 4 63 Cmcm MODE OF CALC=RELA unit=bohr 10.242316 15.382371 12.321014 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 Mg NPT= 781 R0=.000100000 RMT= 1.92 Z: 12.00000 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=0.35000000 Z=0.25000000 MULT= 2 ISPLIT= 8 -2: X=0.00000000 Y=0.65000000 Z=0.75000000 Se NPT= 781 R0=.000050000 RMT= 1.66 Z: 34.00000 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=0.25000000 Z=0.02000000 MULT= 4 ISPLIT= 8 -3: X=0.00000000 Y=0.75000000 Z=0.98000000 -3: X=0.00000000 Y=0.25000000 Z=0.48000000 -3: X=0.00000000 Y=0.75000000 Z=0.52000000 O NPT= 781 R0=.000100000 RMT= 1.50 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=0.47200000 Z=0.25000000 MULT= 4 ISPLIT= 8 -4: X=0.75000000 Y=0.52800000 Z=0.75000000 -4: X=0.75000000 Y=0.47200000 Z=0.25000000 -4: X=0.25000000 Y=0.52800000 Z=0.75000000 O NPT= 781 R0=.000100000 RMT= 1.50 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000