CXY LATTICE,NONEQUIV.ATOMS 5 63 Cmcm MODE OF CALC=RELA unit=bohr 19.558665 15.665830 20.049994 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.64600000 Z=0.25000000 MULT= 2 ISPLIT=15 -1: X=0.00000000 Y=0.35400000 Z=0.75000000 La NPT= 781 R0=.000010000 RMT= 2.00000 Z: 57.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.20300000 Y=0.00000000 Z=0.00000000 MULT= 4 ISPLIT=15 -2: X=0.79700000 Y=0.00000000 Z=0.00000000 -2: X=0.20300000 Y=0.00000000 Z=0.50000000 -2: X=0.79700000 Y=0.00000000 Z=0.50000000 La NPT= 781 R0=.000010000 RMT= 2.00000 Z: 57.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.00000000 Y=0.04300000 Z=0.25000000 MULT= 2 ISPLIT=15 -3: X=0.00000000 Y=0.95700000 Z=0.75000000 Sn NPT= 781 R0=.000010000 RMT= 2.00000 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 -4: X=0.00000000 Y=0.31300000 Z=0.05400000 MULT= 4 ISPLIT=15 -4: X=0.00000000 Y=0.68700000 Z=0.94600000 -4: X=0.00000000 Y=0.31300000 Z=0.44600000 -4: X=0.00000000 Y=0.68700000 Z=0.55400000 Sn NPT= 781 R0=.000010000 RMT= 2.00000 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 -5: X=0.19900000 Y=0.29100000 Z=0.25000000 MULT= 4 ISPLIT=15 -5: X=0.80100000 Y=0.70900000 Z=0.75000000 -5: X=0.80100000 Y=0.29100000 Z=0.25000000 -5: X=0.19900000 Y=0.70900000 Z=0.75000000 Sn NPT= 781 R0=.000010000 RMT= 2.00000 Z: 50.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000