CXY LATTICE,NONEQUIV.ATOMS 4 63 Cmcm MODE OF CALC=RELA unit=bohr 8.259993 25.515082 17.650042 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.36200000 Z=0.06410000 MULT= 4 ISPLIT= 8 -1: X=0.00000000 Y=0.63800000 Z=0.93590000 -1: X=0.00000000 Y=0.36200000 Z=0.43590000 -1: X=0.00000000 Y=0.63800000 Z=0.56410000 Sn NPT= 781 R0=.000010000 RMT= 1.97 Z: 50.00000 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=0.01670000 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=0.00000000 Y=0.20850000 Z=0.53800000 MULT= 4 ISPLIT= 8 -3: X=0.00000000 Y=0.79150000 Z=0.46200000 -3: X=0.00000000 Y=0.20850000 Z=0.96200000 -3: X=0.00000000 Y=0.79150000 Z=0.03800000 F NPT= 781 R0=.000100000 RMT= 1.78 Z: 9.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -4: X=0.00000000 Y=0.28870000 Z=0.25000000 MULT= 2 ISPLIT= 8 -4: X=0.00000000 Y=0.71130000 Z=0.75000000 F NPT= 781 R0=.000100000 RMT= 1.78 Z: 9.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000