CXY LATTICE,NONEQUIV.ATOMS 29 63 Cmcm MODE OF CALC=RELA unit=bohr 16.967851 36.751394 95.298889 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.40230000 Z=0.05092000 MULT= 4 ISPLIT= 8 -1: X=0.00000000 Y=0.59770000 Z=0.94908000 -1: X=0.00000000 Y=0.40230000 Z=0.44908000 -1: X=0.00000000 Y=0.59770000 Z=0.55092000 Sn NPT= 781 R0=.000010000 RMT= 2.50000 Z: 50.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -2: X=0.00000000 Y=0.00080000 Z=0.15235000 MULT= 4 ISPLIT= 8 -2: X=0.00000000 Y=0.99920000 Z=0.84765000 -2: X=0.00000000 Y=0.00080000 Z=0.34765000 -2: X=0.00000000 Y=0.99920000 Z=0.65235000 Sn NPT= 781 R0=.000010000 RMT= 2.50000 Z: 50.00000 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=0.12990000 Z=0.58092000 MULT= 4 ISPLIT= 8 -3: X=0.00000000 Y=0.87010000 Z=0.41908000 -3: X=0.00000000 Y=0.12990000 Z=0.91908000 -3: X=0.00000000 Y=0.87010000 Z=0.08092000 Sn NPT= 781 R0=.000010000 RMT= 2.50000 Z: 50.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -4: X=0.00000000 Y=0.58320000 Z=0.19092000 MULT= 4 ISPLIT= 8 -4: X=0.00000000 Y=0.41680000 Z=0.80908000 -4: X=0.00000000 Y=0.58320000 Z=0.30908000 -4: X=0.00000000 Y=0.41680000 Z=0.69092000 Sn NPT= 781 R0=.000010000 RMT= 2.50000 Z: 50.00000 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=0.13910000 Z=0.66962000 MULT= 4 ISPLIT= 8 -5: X=0.00000000 Y=0.86090000 Z=0.33038000 -5: X=0.00000000 Y=0.13910000 Z=0.83038000 -5: X=0.00000000 Y=0.86090000 Z=0.16962000 Sn NPT= 781 R0=.000010000 RMT= 2.50000 Z: 50.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -6: X=0.00000000 Y=0.28020000 Z=0.08189000 MULT= 4 ISPLIT= 8 -6: X=0.00000000 Y=0.71980000 Z=0.91811000 -6: X=0.00000000 Y=0.28020000 Z=0.41811000 -6: X=0.00000000 Y=0.71980000 Z=0.58189000 Sn NPT= 781 R0=.000010000 RMT= 2.50000 Z: 50.00000 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=0.22820000 Z=0.53873000 MULT= 4 ISPLIT= 8 -7: X=0.00000000 Y=0.77180000 Z=0.46127000 -7: X=0.00000000 Y=0.22820000 Z=0.96127000 -7: X=0.00000000 Y=0.77180000 Z=0.03873000 Sn NPT= 781 R0=.000010000 RMT= 2.50000 Z: 50.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -8: X=0.00000000 Y=0.34140000 Z=0.17827000 MULT= 4 ISPLIT= 8 -8: X=0.00000000 Y=0.65860000 Z=0.82173000 -8: X=0.00000000 Y=0.34140000 Z=0.32173000 -8: X=0.00000000 Y=0.65860000 Z=0.67827000 Sn NPT= 781 R0=.000010000 RMT= 2.50000 Z: 50.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -9: X=0.26680000 Y=0.46890000 Z=0.06878000 MULT= 8 ISPLIT= 8 -9: X=0.73320000 Y=0.53110000 Z=0.93122000 -9: X=0.26680000 Y=0.46890000 Z=0.43122000 -9: X=0.73320000 Y=0.53110000 Z=0.56878000 -9: X=0.73320000 Y=0.46890000 Z=0.06878000 -9: X=0.26680000 Y=0.53110000 Z=0.93122000 -9: X=0.73320000 Y=0.46890000 Z=0.43122000 -9: X=0.26680000 Y=0.53110000 Z=0.56878000 Sn NPT= 781 R0=.000010000 RMT= 2.50000 Z: 50.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.00000000 Y=0.47450000 Z=0.15336000 MULT= 4 ISPLIT= 8 -10: X=0.00000000 Y=0.52550000 Z=0.84664000 -10: X=0.00000000 Y=0.47450000 Z=0.34664000 -10: X=0.00000000 Y=0.52550000 Z=0.65336000 Sn NPT= 781 R0=.000010000 RMT= 2.50000 Z: 50.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -11: X=0.20080000 Y=0.08480000 Z=0.03137000 MULT= 8 ISPLIT= 8 -11: X=0.79920000 Y=0.91520000 Z=0.96863000 -11: X=0.20080000 Y=0.08480000 Z=0.46863000 -11: X=0.79920000 Y=0.91520000 Z=0.53137000 -11: X=0.79920000 Y=0.08480000 Z=0.03137000 -11: X=0.20080000 Y=0.91520000 Z=0.96863000 -11: X=0.79920000 Y=0.08480000 Z=0.46863000 -11: X=0.20080000 Y=0.91520000 Z=0.53137000 Sn NPT= 781 R0=.000010000 RMT= 2.50000 Z: 50.00000 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=0.09360000 Z=0.19699000 MULT= 4 ISPLIT= 8 -12: X=0.00000000 Y=0.90640000 Z=0.80301000 -12: X=0.00000000 Y=0.09360000 Z=0.30301000 -12: X=0.00000000 Y=0.90640000 Z=0.69699000 Sn NPT= 781 R0=.000010000 RMT= 2.50000 Z: 50.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -13: X=0.33880000 Y=0.17220000 Z=0.12213000 MULT= 8 ISPLIT= 8 -13: X=0.66120000 Y=0.82780000 Z=0.87787000 -13: X=0.33880000 Y=0.17220000 Z=0.37787000 -13: X=0.66120000 Y=0.82780000 Z=0.62213000 -13: X=0.66120000 Y=0.17220000 Z=0.12213000 -13: X=0.33880000 Y=0.82780000 Z=0.87787000 -13: X=0.66120000 Y=0.17220000 Z=0.37787000 -13: X=0.33880000 Y=0.82780000 Z=0.62213000 Sn NPT= 781 R0=.000010000 RMT= 2.50000 Z: 50.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -14: X=0.26320000 Y=0.02770000 Z=0.12188000 MULT= 8 ISPLIT= 8 -14: X=0.73680000 Y=0.97230000 Z=0.87812000 -14: X=0.26320000 Y=0.02770000 Z=0.37812000 -14: X=0.73680000 Y=0.97230000 Z=0.62188000 -14: X=0.73680000 Y=0.02770000 Z=0.12188000 -14: X=0.26320000 Y=0.97230000 Z=0.87812000 -14: X=0.73680000 Y=0.02770000 Z=0.37812000 -14: X=0.26320000 Y=0.97230000 Z=0.62188000 Sn NPT= 781 R0=.000010000 RMT= 2.50000 Z: 50.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -15: X=0.25360000 Y=0.02910000 Z=0.22091000 MULT= 8 ISPLIT= 8 -15: X=0.74640000 Y=0.97090000 Z=0.77909000 -15: X=0.25360000 Y=0.02910000 Z=0.27909000 -15: X=0.74640000 Y=0.97090000 Z=0.72091000 -15: X=0.74640000 Y=0.02910000 Z=0.22091000 -15: X=0.25360000 Y=0.97090000 Z=0.77909000 -15: X=0.74640000 Y=0.02910000 Z=0.27909000 -15: X=0.25360000 Y=0.97090000 Z=0.72091000 Sn NPT= 781 R0=.000010000 RMT= 2.50000 Z: 50.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -16: X=0.00000000 Y=0.57150000 Z=0.00624000 MULT= 4 ISPLIT= 8 -16: X=0.00000000 Y=0.42850000 Z=0.99376000 -16: X=0.00000000 Y=0.57150000 Z=0.49376000 -16: X=0.00000000 Y=0.42850000 Z=0.50624000 Sn NPT= 781 R0=.000010000 RMT= 2.50000 Z: 50.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -17: X=0.26410000 Y=0.20280000 Z=0.06666000 MULT= 8 ISPLIT= 8 -17: X=0.73590000 Y=0.79720000 Z=0.93334000 -17: X=0.26410000 Y=0.20280000 Z=0.43334000 -17: X=0.73590000 Y=0.79720000 Z=0.56666000 -17: X=0.73590000 Y=0.20280000 Z=0.06666000 -17: X=0.26410000 Y=0.79720000 Z=0.93334000 -17: X=0.73590000 Y=0.20280000 Z=0.43334000 -17: X=0.26410000 Y=0.79720000 Z=0.56666000 Sn NPT= 781 R0=.000010000 RMT= 2.50000 Z: 50.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -18: X=0.26440000 Y=0.38330000 Z=0.20660000 MULT= 8 ISPLIT= 8 -18: X=0.73560000 Y=0.61670000 Z=0.79340000 -18: X=0.26440000 Y=0.38330000 Z=0.29340000 -18: X=0.73560000 Y=0.61670000 Z=0.70660000 -18: X=0.73560000 Y=0.38330000 Z=0.20660000 -18: X=0.26440000 Y=0.61670000 Z=0.79340000 -18: X=0.73560000 Y=0.38330000 Z=0.29340000 -18: X=0.26440000 Y=0.61670000 Z=0.70660000 Sn NPT= 781 R0=.000010000 RMT= 2.50000 Z: 50.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -19: X=0.33450000 Y=0.29010000 Z=0.25000000 MULT= 4 ISPLIT= 8 -19: X=0.66550000 Y=0.70990000 Z=0.75000000 -19: X=0.66550000 Y=0.29010000 Z=0.25000000 -19: X=0.33450000 Y=0.70990000 Z=0.75000000 Sn NPT= 781 R0=.000010000 RMT= 2.50000 Z: 50.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -20: X=0.00000000 Y=0.41600000 Z=0.25000000 MULT= 2 ISPLIT= 8 -20: X=0.00000000 Y=0.58400000 Z=0.75000000 Na NPT= 781 R0=.000100000 RMT= 2.50000 Z: 11.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -21: X=0.00000000 Y=0.94400000 Z=0.25000000 MULT= 2 ISPLIT= 8 -21: X=0.00000000 Y=0.05600000 Z=0.75000000 Na NPT= 781 R0=.000100000 RMT= 2.50000 Z: 11.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -22: X=0.00000000 Y=0.06900000 Z=0.52050000 MULT= 4 ISPLIT= 8 -22: X=0.00000000 Y=0.93100000 Z=0.47950000 -22: X=0.00000000 Y=0.06900000 Z=0.97950000 -22: X=0.00000000 Y=0.93100000 Z=0.02050000 Na NPT= 781 R0=.000100000 RMT= 2.50000 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 -23: X=0.00000000 Y=0.57700000 Z=0.07460000 MULT= 4 ISPLIT= 8 -23: X=0.00000000 Y=0.42300000 Z=0.92540000 -23: X=0.00000000 Y=0.57700000 Z=0.42540000 -23: X=0.00000000 Y=0.42300000 Z=0.57460000 Na NPT= 781 R0=.000100000 RMT= 2.50000 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 -24: X=0.00000000 Y=0.19800000 Z=0.14270000 MULT= 4 ISPLIT= 8 -24: X=0.00000000 Y=0.80200000 Z=0.85730000 -24: X=0.00000000 Y=0.19800000 Z=0.35730000 -24: X=0.00000000 Y=0.80200000 Z=0.64270000 Na NPT= 781 R0=.000100000 RMT= 2.50000 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 -25: X=0.00000000 Y=0.64300000 Z=0.25000000 MULT= 2 ISPLIT= 8 -25: X=0.00000000 Y=0.35700000 Z=0.75000000 Na NPT= 781 R0=.000100000 RMT= 2.50000 Z: 11.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -26: X=0.00000000 Y=0.09500000 Z=0.08590000 MULT= 4 ISPLIT= 8 -26: X=0.00000000 Y=0.90500000 Z=0.91410000 -26: X=0.00000000 Y=0.09500000 Z=0.41410000 -26: X=0.00000000 Y=0.90500000 Z=0.58590000 Na NPT= 781 R0=.000100000 RMT= 2.50000 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 -27: X=0.24300000 Y=0.34210000 Z=0.12470000 MULT= 8 ISPLIT= 8 -27: X=0.75700000 Y=0.65790000 Z=0.87530000 -27: X=0.24300000 Y=0.34210000 Z=0.37530000 -27: X=0.75700000 Y=0.65790000 Z=0.62470000 -27: X=0.75700000 Y=0.34210000 Z=0.12470000 -27: X=0.24300000 Y=0.65790000 Z=0.87530000 -27: X=0.75700000 Y=0.34210000 Z=0.37530000 -27: X=0.24300000 Y=0.65790000 Z=0.62470000 Na NPT= 781 R0=.000100000 RMT= 2.50000 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 -28: X=0.28500000 Y=0.21660000 Z=0.18720000 MULT= 8 ISPLIT= 8 -28: X=0.71500000 Y=0.78340000 Z=0.81280000 -28: X=0.28500000 Y=0.21660000 Z=0.31280000 -28: X=0.71500000 Y=0.78340000 Z=0.68720000 -28: X=0.71500000 Y=0.21660000 Z=0.18720000 -28: X=0.28500000 Y=0.78340000 Z=0.81280000 -28: X=0.71500000 Y=0.21660000 Z=0.31280000 -28: X=0.28500000 Y=0.78340000 Z=0.68720000 Na NPT= 781 R0=.000100000 RMT= 2.50000 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 -29: X=0.00000000 Y=0.19800000 Z=0.25000000 MULT= 2 ISPLIT= 8 -29: X=0.00000000 Y=0.80200000 Z=0.75000000 Na NPT= 781 R0=.000100000 RMT= 2.50000 Z: 11.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000