CXY LATTICE,NONEQUIV.ATOMS 15 20 C2221 MODE OF CALC=RELA unit=bohr 12.676283 29.655472 44.862098 90.000000 90.000000 90.000000 ATOM -1: X=0.20740000 Y=0.39125000 Z=0.33673000 MULT= 4 ISPLIT= 8 -1: X=0.79260000 Y=0.60875000 Z=0.83673000 -1: X=0.20740000 Y=0.60875000 Z=0.66327000 -1: X=0.79260000 Y=0.39125000 Z=0.16327000 Ba NPT= 781 R0=.000010000 RMT= 2.50000 Z: 56.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.29710000 Y=0.35576000 Z=0.01614000 MULT= 4 ISPLIT= 8 -2: X=0.70290000 Y=0.64424000 Z=0.51614000 -2: X=0.29710000 Y=0.64424000 Z=0.98386000 -2: X=0.70290000 Y=0.35576000 Z=0.48386000 Ba NPT= 781 R0=.000010000 RMT= 2.50000 Z: 56.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.21900000 Y=0.09981000 Z=0.32219000 MULT= 4 ISPLIT= 8 -3: X=0.78100000 Y=0.90019000 Z=0.82219000 -3: X=0.21900000 Y=0.90019000 Z=0.67781000 -3: X=0.78100000 Y=0.09981000 Z=0.17781000 Ba NPT= 781 R0=.000010000 RMT= 2.50000 Z: 56.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.30560000 Y=0.25800000 Z=0.19460000 MULT= 4 ISPLIT= 8 -4: X=0.69440000 Y=0.74200000 Z=0.69460000 -4: X=0.30560000 Y=0.74200000 Z=0.80540000 -4: X=0.69440000 Y=0.25800000 Z=0.30540000 Ti NPT= 781 R0=.000050000 RMT= 1.84 Z: 22.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.26850000 Y=0.12860000 Z=0.09470000 MULT= 4 ISPLIT= 8 -5: X=0.73150000 Y=0.87140000 Z=0.59470000 -5: X=0.26850000 Y=0.87140000 Z=0.90530000 -5: X=0.73150000 Y=0.12860000 Z=0.40530000 Ti NPT= 781 R0=.000050000 RMT= 1.84 Z: 22.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.31450000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 8 -6: X=0.68550000 Y=0.00000000 Z=0.50000000 Ti NPT= 781 R0=.000050000 RMT= 1.84 Z: 22.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -7: X=0.00000000 Y=0.24510000 Z=0.25000000 MULT= 2 ISPLIT= 8 -7: X=0.00000000 Y=0.75490000 Z=0.75000000 S NPT= 781 R0=.000100000 RMT= 1.96 Z: 16.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -8: X=0.29050000 Y=0.40140000 Z=0.19500000 MULT= 4 ISPLIT= 8 -8: X=0.70950000 Y=0.59860000 Z=0.69500000 -8: X=0.29050000 Y=0.59860000 Z=0.80500000 -8: X=0.70950000 Y=0.40140000 Z=0.30500000 S NPT= 781 R0=.000100000 RMT= 1.96 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.28540000 Y=0.08800000 Z=0.19130000 MULT= 4 ISPLIT= 8 -9: X=0.71460000 Y=0.91200000 Z=0.69130000 -9: X=0.28540000 Y=0.91200000 Z=0.80870000 -9: X=0.71460000 Y=0.08800000 Z=0.30870000 S NPT= 781 R0=.000100000 RMT= 1.96 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.04620000 Y=0.23680000 Z=0.10930000 MULT= 4 ISPLIT= 8 -10: X=0.95380000 Y=0.76320000 Z=0.60930000 -10: X=0.04620000 Y=0.76320000 Z=0.89070000 -10: X=0.95380000 Y=0.23680000 Z=0.39070000 S NPT= 781 R0=.000100000 RMT= 1.96 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -11: X=0.52720000 Y=0.23860000 Z=0.11450000 MULT= 4 ISPLIT= 8 -11: X=0.47280000 Y=0.76140000 Z=0.61450000 -11: X=0.52720000 Y=0.76140000 Z=0.88550000 -11: X=0.47280000 Y=0.23860000 Z=0.38550000 S NPT= 781 R0=.000100000 RMT= 1.96 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -12: X=0.04690000 Y=0.51720000 Z=0.07380000 MULT= 4 ISPLIT= 8 -12: X=0.95310000 Y=0.48280000 Z=0.57380000 -12: X=0.04690000 Y=0.48280000 Z=0.92620000 -12: X=0.95310000 Y=0.51720000 Z=0.42620000 S NPT= 781 R0=.000100000 RMT= 1.96 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -13: X=0.04600000 Y=0.01480000 Z=0.07270000 MULT= 4 ISPLIT= 8 -13: X=0.95400000 Y=0.98520000 Z=0.57270000 -13: X=0.04600000 Y=0.98520000 Z=0.92730000 -13: X=0.95400000 Y=0.01480000 Z=0.42730000 S NPT= 781 R0=.000100000 RMT= 1.96 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -14: X=0.20440000 Y=0.34670000 Z=0.49240000 MULT= 4 ISPLIT= 8 -14: X=0.79560000 Y=0.65330000 Z=0.99240000 -14: X=0.20440000 Y=0.65330000 Z=0.50760000 -14: X=0.79560000 Y=0.34670000 Z=0.00760000 S NPT= 781 R0=.000100000 RMT= 1.96 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -15: X=0.00000000 Y=0.74300000 Z=0.25000000 MULT= 2 ISPLIT= 8 -15: X=0.00000000 Y=0.25700000 Z=0.75000000 O NPT= 781 R0=.000100000 RMT= 1.67 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000