CXY LATTICE,NONEQUIV.ATOMS 11 20 C2221 MODE OF CALC=RELA unit=bohr 14.316943 27.680708 16.807413 90.000000 90.000000 90.000000 ATOM -1: X=0.11118000 Y=0.11474000 Z=0.06940000 MULT= 4 ISPLIT= 8 -1: X=0.88882000 Y=0.88526000 Z=0.56940000 -1: X=0.11118000 Y=0.88526000 Z=0.93060000 -1: X=0.88882000 Y=0.11474000 Z=0.43060000 Ge NPT= 781 R0=.000050000 RMT= 1.67 Z: 32.00000 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=0.38580000 Z=0.25000000 MULT= 2 ISPLIT= 8 -2: X=0.00000000 Y=0.61420000 Z=0.75000000 Cl NPT= 781 R0=.000100000 RMT= 1.31 Z: 17.00000 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=0.72920000 Z=0.25000000 MULT= 2 ISPLIT= 8 -3: X=0.00000000 Y=0.27080000 Z=0.75000000 Cl NPT= 781 R0=.000100000 RMT= 1.31 Z: 17.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.28520000 Y=0.36140000 Z=0.39440000 MULT= 4 ISPLIT= 8 -4: X=0.71480000 Y=0.63860000 Z=0.89440000 -4: X=0.28520000 Y=0.63860000 Z=0.60560000 -4: X=0.71480000 Y=0.36140000 Z=0.10560000 F NPT= 781 R0=.000100000 RMT= 1.59 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.03310000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 8 -5: X=0.96690000 Y=0.00000000 Z=0.50000000 F NPT= 781 R0=.000100000 RMT= 1.59 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 -6: X=0.29800000 Y=0.06010000 Z=0.13630000 MULT= 4 ISPLIT= 8 -6: X=0.70200000 Y=0.93990000 Z=0.63630000 -6: X=0.29800000 Y=0.93990000 Z=0.86370000 -6: X=0.70200000 Y=0.06010000 Z=0.36370000 F NPT= 781 R0=.000100000 RMT= 1.59 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.17340000 Y=0.21960000 Z=0.15270000 MULT= 4 ISPLIT= 8 -7: X=0.82660000 Y=0.78040000 Z=0.65270000 -7: X=0.17340000 Y=0.78040000 Z=0.84730000 -7: X=0.82660000 Y=0.21960000 Z=0.34730000 F NPT= 781 R0=.000100000 RMT= 1.59 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.08900000 Y=0.15710000 Z=0.49420000 MULT= 4 ISPLIT= 8 -8: X=0.91100000 Y=0.84290000 Z=0.99420000 -8: X=0.08900000 Y=0.84290000 Z=0.50580000 -8: X=0.91100000 Y=0.15710000 Z=0.00580000 F NPT= 781 R0=.000100000 RMT= 1.59 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.00000000 Y=0.07930000 Z=0.25000000 MULT= 2 ISPLIT= 8 -9: X=0.00000000 Y=0.92070000 Z=0.75000000 F NPT= 781 R0=.000100000 RMT= 1.59 Z: 9.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -10: X=0.08640000 Y=0.43390000 Z=0.13560000 MULT= 4 ISPLIT= 8 -10: X=0.91360000 Y=0.56610000 Z=0.63560000 -10: X=0.08640000 Y=0.56610000 Z=0.86440000 -10: X=0.91360000 Y=0.43390000 Z=0.36440000 O NPT= 781 R0=.000100000 RMT= 1.31 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=0.43310000 Y=0.18110000 Z=0.37310000 MULT= 4 ISPLIT= 8 -11: X=0.56690000 Y=0.81890000 Z=0.87310000 -11: X=0.43310000 Y=0.81890000 Z=0.62690000 -11: X=0.56690000 Y=0.18110000 Z=0.12690000 O NPT= 781 R0=.000100000 RMT= 1.31 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000