CXY LATTICE,NONEQUIV.ATOMS 6 63 Cmcm MODE OF CALC=RELA unit=bohr 20.182275 10.788446 20.768090 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.70670000 Z=0.25000000 MULT= 2 ISPLIT= 8 -1: X=0.00000000 Y=0.29330000 Z=0.75000000 Pb NPT= 781 R0=.000005000 RMT= 2.25 Z: 82.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.27910000 Y=0.00000000 Z=0.00000000 MULT= 4 ISPLIT= 8 -2: X=0.72090000 Y=0.00000000 Z=0.00000000 -2: X=0.27910000 Y=0.00000000 Z=0.50000000 -2: X=0.72090000 Y=0.00000000 Z=0.50000000 Na NPT= 781 R0=.000100000 RMT= 2.07 Z: 11.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -3: X=0.20300000 Y=0.13500000 Z=0.25000000 MULT= 4 ISPLIT= 8 -3: X=0.79700000 Y=0.86500000 Z=0.75000000 -3: X=0.79700000 Y=0.13500000 Z=0.25000000 -3: X=0.20300000 Y=0.86500000 Z=0.75000000 Na NPT= 781 R0=.000100000 RMT= 2.07 Z: 11.00000 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=0.17600000 Z=0.06500000 MULT= 4 ISPLIT= 8 -4: X=0.00000000 Y=0.82400000 Z=0.93500000 -4: X=0.00000000 Y=0.17600000 Z=0.43500000 -4: X=0.00000000 Y=0.82400000 Z=0.56500000 Na NPT= 781 R0=.000100000 RMT= 2.07 Z: 11.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -5: X=0.00000000 Y=0.32500000 Z=0.25000000 MULT= 2 ISPLIT= 8 -5: X=0.00000000 Y=0.67500000 Z=0.75000000 O NPT= 781 R0=.000100000 RMT= 1.84 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 -6: X=0.36280000 Y=0.30300000 Z=0.11100000 MULT= 8 ISPLIT= 8 -6: X=0.63720000 Y=0.69700000 Z=0.88900000 -6: X=0.36280000 Y=0.30300000 Z=0.38900000 -6: X=0.63720000 Y=0.69700000 Z=0.61100000 -6: X=0.63720000 Y=0.30300000 Z=0.11100000 -6: X=0.36280000 Y=0.69700000 Z=0.88900000 -6: X=0.63720000 Y=0.30300000 Z=0.38900000 -6: X=0.36280000 Y=0.69700000 Z=0.61100000 O NPT= 781 R0=.000100000 RMT= 1.84 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000