CXY LATTICE,NONEQUIV.ATOMS 12 20 C2221 MODE OF CALC=RELA unit=bohr 19.914879 26.999840 15.320766 90.000000 90.000000 90.000000 ATOM -1: X=0.35035000 Y=0.37905000 Z=0.08176000 MULT= 4 ISPLIT= 8 -1: X=0.64965000 Y=0.62095000 Z=0.58176000 -1: X=0.35035000 Y=0.62095000 Z=0.91824000 -1: X=0.64965000 Y=0.37905000 Z=0.41824000 Pb NPT= 781 R0=.000005000 RMT= 2.40 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=0.24046000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 8 -2: X=0.75954000 Y=0.00000000 Z=0.50000000 Ba NPT= 781 R0=.000010000 RMT= 2.45 Z: 56.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -3: X=0.00000000 Y=0.35273000 Z=0.25000000 MULT= 2 ISPLIT= 8 -3: X=0.00000000 Y=0.64727000 Z=0.75000000 Ba NPT= 781 R0=.000010000 RMT= 2.45 Z: 56.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.00000000 Y=0.64937000 Z=0.25000000 MULT= 2 ISPLIT= 8 -4: X=0.00000000 Y=0.35063000 Z=0.75000000 Ba NPT= 781 R0=.000010000 RMT= 2.45 Z: 56.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -5: X=0.62090000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 8 -5: X=0.37910000 Y=0.00000000 Z=0.50000000 B NPT= 781 R0=.000100000 RMT= 1.19 Z: 5.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -6: X=0.29030000 Y=0.28360000 Z=0.45990000 MULT= 4 ISPLIT= 8 -6: X=0.70970000 Y=0.71640000 Z=0.95990000 -6: X=0.29030000 Y=0.71640000 Z=0.54010000 -6: X=0.70970000 Y=0.28360000 Z=0.04010000 B NPT= 781 R0=.000100000 RMT= 1.19 Z: 5.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.16010000 Y=0.30130000 Z=0.01220000 MULT= 4 ISPLIT= 8 -7: X=0.83990000 Y=0.69870000 Z=0.51220000 -7: X=0.16010000 Y=0.69870000 Z=0.98780000 -7: X=0.83990000 Y=0.30130000 Z=0.48780000 O NPT= 781 R0=.000100000 RMT= 1.38 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=0.32830000 Y=0.18760000 Z=0.00590000 MULT= 4 ISPLIT= 8 -8: X=0.67170000 Y=0.81240000 Z=0.50590000 -8: X=0.32830000 Y=0.81240000 Z=0.99410000 -8: X=0.67170000 Y=0.18760000 Z=0.49410000 O NPT= 781 R0=.000100000 RMT= 1.38 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=0.48790000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 8 -9: X=0.51210000 Y=0.00000000 Z=0.50000000 O NPT= 781 R0=.000100000 RMT= 1.38 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 -10: X=0.18440000 Y=0.49520000 Z=0.15000000 MULT= 4 ISPLIT= 8 -10: X=0.81560000 Y=0.50480000 Z=0.65000000 -10: X=0.18440000 Y=0.50480000 Z=0.85000000 -10: X=0.81560000 Y=0.49520000 Z=0.35000000 O NPT= 781 R0=.000100000 RMT= 1.38 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=0.36260000 Y=0.33860000 Z=0.35830000 MULT= 4 ISPLIT= 8 -11: X=0.63740000 Y=0.66140000 Z=0.85830000 -11: X=0.36260000 Y=0.66140000 Z=0.64170000 -11: X=0.63740000 Y=0.33860000 Z=0.14170000 O NPT= 781 R0=.000100000 RMT= 1.38 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 -12: X=0.00000000 Y=0.08017000 Z=0.25000000 MULT= 2 ISPLIT= 8 -12: X=0.00000000 Y=0.91983000 Z=0.75000000 Br NPT= 781 R0=.000050000 RMT= 2.50000 Z: 35.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000