CXY LATTICE,NONEQUIV.ATOMS 11 20 C2221 MODE OF CALC=RELA unit=bohr 17.235436 21.859218 21.375259 90.000000 90.000000 90.000000 ATOM -1: X=0.29123000 Y=0.28417000 Z=0.24144000 MULT= 4 ISPLIT= 8 -1: X=0.70877000 Y=0.71583000 Z=0.74144000 -1: X=0.29123000 Y=0.71583000 Z=0.75856000 -1: X=0.70877000 Y=0.28417000 Z=0.25856000 Pb NPT= 781 R0=.000005000 RMT= 2.25 Z: 82.00000 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=0.50773000 Z=0.25000000 MULT= 2 ISPLIT= 8 -2: X=0.00000000 Y=0.49227000 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 -3: X=0.00535000 Y=0.28131000 Z=0.01510000 MULT= 4 ISPLIT= 8 -3: X=0.99465000 Y=0.71869000 Z=0.51510000 -3: X=0.00535000 Y=0.71869000 Z=0.98490000 -3: X=0.99465000 Y=0.28131000 Z=0.48490000 Pb NPT= 781 R0=.000005000 RMT= 2.25 Z: 82.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.20120000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 8 -4: X=0.79880000 Y=0.00000000 Z=0.50000000 Pb NPT= 781 R0=.000005000 RMT= 2.25 Z: 82.00000 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=0.07769000 Z=0.25000000 MULT= 2 ISPLIT= 8 -5: X=0.00000000 Y=0.92231000 Z=0.75000000 Cd NPT= 781 R0=.000010000 RMT= 2.25 Z: 48.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -6: X=0.82554000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 8 -6: X=0.17446000 Y=0.00000000 Z=0.50000000 Te NPT= 781 R0=.000010000 RMT= 1.94 Z: 52.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -7: X=0.01770000 Y=0.06080000 Z=0.60180000 MULT= 4 ISPLIT= 8 -7: X=0.98230000 Y=0.93920000 Z=0.10180000 -7: X=0.01770000 Y=0.93920000 Z=0.39820000 -7: X=0.98230000 Y=0.06080000 Z=0.89820000 O NPT= 781 R0=.000100000 RMT= 1.67 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 -8: X=0.14950000 Y=0.17350000 Z=0.12830000 MULT= 4 ISPLIT= 8 -8: X=0.85050000 Y=0.82650000 Z=0.62830000 -8: X=0.14950000 Y=0.82650000 Z=0.87170000 -8: X=0.85050000 Y=0.17350000 Z=0.37170000 O NPT= 781 R0=.000100000 RMT= 1.67 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 -9: X=0.18330000 Y=0.43180000 Z=0.10420000 MULT= 4 ISPLIT= 8 -9: X=0.81670000 Y=0.56820000 Z=0.60420000 -9: X=0.18330000 Y=0.56820000 Z=0.89580000 -9: X=0.81670000 Y=0.43180000 Z=0.39580000 O NPT= 781 R0=.000100000 RMT= 1.67 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 -10: X=0.17050000 Y=0.14050000 Z=0.40660000 MULT= 4 ISPLIT= 8 -10: X=0.82950000 Y=0.85950000 Z=0.90660000 -10: X=0.17050000 Y=0.85950000 Z=0.59340000 -10: X=0.82950000 Y=0.14050000 Z=0.09340000 O NPT= 781 R0=.000100000 RMT= 1.67 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 -11: X=0.12490000 Y=0.37810000 Z=0.34650000 MULT= 4 ISPLIT= 8 -11: X=0.87510000 Y=0.62190000 Z=0.84650000 -11: X=0.12490000 Y=0.62190000 Z=0.65350000 -11: X=0.87510000 Y=0.37810000 Z=0.15350000 O NPT= 781 R0=.000100000 RMT= 1.67 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000