CXY LATTICE,NONEQUIV.ATOMS 4 20 C2221 MODE OF CALC=RELA unit=bohr 8.259993 25.515082 17.650042 90.000000 90.000000 90.000000 ATOM -1: X=0.01800000 Y=0.36170000 Z=0.04540000 MULT= 4 ISPLIT= 8 -1: X=0.98200000 Y=0.63830000 Z=0.54540000 -1: X=0.01800000 Y=0.63830000 Z=0.95460000 -1: X=0.98200000 Y=0.36170000 Z=0.45460000 Sn NPT= 781 R0=.000010000 RMT= 2.20 Z: 50.00000 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=0.01670000 Z=0.25000000 MULT= 2 ISPLIT= 8 -2: X=0.00000000 Y=0.98330000 Z=0.75000000 I NPT= 781 R0=.000010000 RMT= 2.50000 Z: 53.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.52000000 Y=0.29300000 Z=0.03700000 MULT= 4 ISPLIT= 8 -3: X=0.48000000 Y=0.70700000 Z=0.53700000 -3: X=0.52000000 Y=0.70700000 Z=0.96300000 -3: X=0.48000000 Y=0.29300000 Z=0.46300000 F NPT= 781 R0=.000100000 RMT= 1.99 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.00000000 Y=0.27600000 Z=0.25000000 MULT= 2 ISPLIT= 8 -4: X=0.00000000 Y=0.72400000 Z=0.75000000 F NPT= 781 R0=.000100000 RMT= 1.99 Z: 9.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000