CXY LATTICE,NONEQUIV.ATOMS 7 63 Cmcm MODE OF CALC=RELA unit=bohr 39.094654 10.839469 10.790336 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.74100000 Z=0.25000000 MULT= 2 ISPLIT= 8 -1: X=0.00000000 Y=0.25900000 Z=0.75000000 Sr NPT= 781 R0=.000010000 RMT= 2.26 Z: 38.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.31210000 Y=0.23900000 Z=0.25000000 MULT= 4 ISPLIT= 8 -2: X=0.68790000 Y=0.76100000 Z=0.75000000 -2: X=0.68790000 Y=0.23900000 Z=0.25000000 -2: X=0.31210000 Y=0.76100000 Z=0.75000000 Sr NPT= 781 R0=.000010000 RMT= 2.26 Z: 38.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.09730000 Y=0.25100000 Z=0.25000000 MULT= 4 ISPLIT= 8 -3: X=0.90270000 Y=0.74900000 Z=0.75000000 -3: X=0.90270000 Y=0.25100000 Z=0.25000000 -3: X=0.09730000 Y=0.74900000 Z=0.75000000 Sn NPT= 781 R0=.000010000 RMT= 2.05 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=0.19500000 Z=0.25000000 MULT= 2 ISPLIT= 8 -4: X=0.00000000 Y=0.80500000 Z=0.75000000 O NPT= 781 R0=.000100000 RMT= 1.76 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -5: X=0.19670000 Y=0.28800000 Z=0.25000000 MULT= 4 ISPLIT= 8 -5: X=0.80330000 Y=0.71200000 Z=0.75000000 -5: X=0.80330000 Y=0.28800000 Z=0.25000000 -5: X=0.19670000 Y=0.71200000 Z=0.75000000 O NPT= 781 R0=.000100000 RMT= 1.76 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.10610000 Y=0.00000000 Z=0.00000000 MULT= 4 ISPLIT= 8 -6: X=0.89390000 Y=0.00000000 Z=0.00000000 -6: X=0.10610000 Y=0.00000000 Z=0.50000000 -6: X=0.89390000 Y=0.00000000 Z=0.50000000 O NPT= 781 R0=.000100000 RMT= 1.76 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 -7: X=0.41270000 Y=0.00000000 Z=0.00000000 MULT= 4 ISPLIT= 8 -7: X=0.58730000 Y=0.00000000 Z=0.00000000 -7: X=0.41270000 Y=0.00000000 Z=0.50000000 -7: X=0.58730000 Y=0.00000000 Z=0.50000000 O NPT= 781 R0=.000100000 RMT= 1.76 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000