CXY LATTICE,NONEQUIV.ATOMS 19 63 Cmcm MODE OF CALC=RELA unit=bohr 35.451073 25.357479 26.209368 90.000000 90.000000 90.000000 ATOM -1: X=0.32835000 Y=0.35662000 Z=0.06201000 MULT= 8 ISPLIT= 8 -1: X=0.67165000 Y=0.64338000 Z=0.93799000 -1: X=0.32835000 Y=0.35662000 Z=0.43799000 -1: X=0.67165000 Y=0.64338000 Z=0.56201000 -1: X=0.67165000 Y=0.35662000 Z=0.06201000 -1: X=0.32835000 Y=0.64338000 Z=0.93799000 -1: X=0.67165000 Y=0.35662000 Z=0.43799000 -1: X=0.32835000 Y=0.64338000 Z=0.56201000 Cl NPT= 781 R0=.000100000 RMT= 1.75 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.26402000 Y=0.08381000 Z=0.11694000 MULT= 8 ISPLIT= 8 -2: X=0.73598000 Y=0.91619000 Z=0.88306000 -2: X=0.26402000 Y=0.08381000 Z=0.38306000 -2: X=0.73598000 Y=0.91619000 Z=0.61694000 -2: X=0.73598000 Y=0.08381000 Z=0.11694000 -2: X=0.26402000 Y=0.91619000 Z=0.88306000 -2: X=0.73598000 Y=0.08381000 Z=0.38306000 -2: X=0.26402000 Y=0.91619000 Z=0.61694000 Cl NPT= 781 R0=.000100000 RMT= 1.75 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.00000000 Y=0.27456000 Z=0.63639000 MULT= 4 ISPLIT= 8 -3: X=0.00000000 Y=0.72544000 Z=0.36361000 -3: X=0.00000000 Y=0.27456000 Z=0.86361000 -3: X=0.00000000 Y=0.72544000 Z=0.13639000 Cl NPT= 781 R0=.000100000 RMT= 1.75 Z: 17.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -4: X=0.06421000 Y=0.06540000 Z=0.14990000 MULT= 8 ISPLIT= 8 -4: X=0.93579000 Y=0.93460000 Z=0.85010000 -4: X=0.06421000 Y=0.06540000 Z=0.35010000 -4: X=0.93579000 Y=0.93460000 Z=0.64990000 -4: X=0.93579000 Y=0.06540000 Z=0.14990000 -4: X=0.06421000 Y=0.93460000 Z=0.85010000 -4: X=0.93579000 Y=0.06540000 Z=0.35010000 -4: X=0.06421000 Y=0.93460000 Z=0.64990000 C NPT= 781 R0=.000100000 RMT= 1.27 Z: 6.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.06355000 Y=0.12670000 Z=0.06790000 MULT= 8 ISPLIT= 8 -5: X=0.93645000 Y=0.87330000 Z=0.93210000 -5: X=0.06355000 Y=0.12670000 Z=0.43210000 -5: X=0.93645000 Y=0.87330000 Z=0.56790000 -5: X=0.93645000 Y=0.12670000 Z=0.06790000 -5: X=0.06355000 Y=0.87330000 Z=0.93210000 -5: X=0.93645000 Y=0.12670000 Z=0.43210000 -5: X=0.06355000 Y=0.87330000 Z=0.56790000 C NPT= 781 R0=.000100000 RMT= 1.27 Z: 6.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.18105000 Y=0.14170000 Z=0.14370000 MULT= 8 ISPLIT= 8 -6: X=0.81895000 Y=0.85830000 Z=0.85630000 -6: X=0.18105000 Y=0.14170000 Z=0.35630000 -6: X=0.81895000 Y=0.85830000 Z=0.64370000 -6: X=0.81895000 Y=0.14170000 Z=0.14370000 -6: X=0.18105000 Y=0.85830000 Z=0.85630000 -6: X=0.81895000 Y=0.14170000 Z=0.35630000 -6: X=0.18105000 Y=0.85830000 Z=0.64370000 C NPT= 781 R0=.000100000 RMT= 1.27 Z: 6.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.13771000 Y=0.40400000 Z=0.19810000 MULT= 8 ISPLIT= 8 -7: X=0.86229000 Y=0.59600000 Z=0.80190000 -7: X=0.13771000 Y=0.40400000 Z=0.30190000 -7: X=0.86229000 Y=0.59600000 Z=0.69810000 -7: X=0.86229000 Y=0.40400000 Z=0.19810000 -7: X=0.13771000 Y=0.59600000 Z=0.80190000 -7: X=0.86229000 Y=0.40400000 Z=0.30190000 -7: X=0.13771000 Y=0.59600000 Z=0.69810000 C NPT= 781 R0=.000100000 RMT= 1.27 Z: 6.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.16121000 Y=0.31910000 Z=0.14980000 MULT= 8 ISPLIT= 8 -8: X=0.83879000 Y=0.68090000 Z=0.85020000 -8: X=0.16121000 Y=0.31910000 Z=0.35020000 -8: X=0.83879000 Y=0.68090000 Z=0.64980000 -8: X=0.83879000 Y=0.31910000 Z=0.14980000 -8: X=0.16121000 Y=0.68090000 Z=0.85020000 -8: X=0.83879000 Y=0.31910000 Z=0.35020000 -8: X=0.16121000 Y=0.68090000 Z=0.64980000 C NPT= 781 R0=.000100000 RMT= 1.27 Z: 6.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.13502000 Y=0.17480000 Z=0.05280000 MULT= 8 ISPLIT= 8 -9: X=0.86498000 Y=0.82520000 Z=0.94720000 -9: X=0.13502000 Y=0.17480000 Z=0.44720000 -9: X=0.86498000 Y=0.82520000 Z=0.55280000 -9: X=0.86498000 Y=0.17480000 Z=0.05280000 -9: X=0.13502000 Y=0.82520000 Z=0.94720000 -9: X=0.86498000 Y=0.17480000 Z=0.44720000 -9: X=0.13502000 Y=0.82520000 Z=0.55280000 C NPT= 781 R0=.000100000 RMT= 1.27 Z: 6.00000 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=0.16730000 Z=0.03350000 MULT= 4 ISPLIT= 8 -10: X=0.00000000 Y=0.83270000 Z=0.96650000 -10: X=0.00000000 Y=0.16730000 Z=0.46650000 -10: X=0.00000000 Y=0.83270000 Z=0.53350000 C NPT= 781 R0=.000100000 RMT= 1.27 Z: 6.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -11: X=0.13057000 Y=0.07640000 Z=0.20090000 MULT= 8 ISPLIT= 8 -11: X=0.86943000 Y=0.92360000 Z=0.79910000 -11: X=0.13057000 Y=0.07640000 Z=0.29910000 -11: X=0.86943000 Y=0.92360000 Z=0.70090000 -11: X=0.86943000 Y=0.07640000 Z=0.20090000 -11: X=0.13057000 Y=0.92360000 Z=0.79910000 -11: X=0.86943000 Y=0.07640000 Z=0.29910000 -11: X=0.13057000 Y=0.92360000 Z=0.70090000 C NPT= 781 R0=.000100000 RMT= 1.27 Z: 6.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -12: X=0.03710000 Y=0.48870000 Z=0.25000000 MULT= 4 ISPLIT= 8 -12: X=0.96290000 Y=0.51130000 Z=0.75000000 -12: X=0.96290000 Y=0.48870000 Z=0.25000000 -12: X=0.03710000 Y=0.51130000 Z=0.75000000 C NPT= 781 R0=.000100000 RMT= 1.27 Z: 6.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -13: X=0.03910000 Y=0.41730000 Z=0.08700000 MULT= 8 ISPLIT= 8 -13: X=0.96090000 Y=0.58270000 Z=0.91300000 -13: X=0.03910000 Y=0.41730000 Z=0.41300000 -13: X=0.96090000 Y=0.58270000 Z=0.58700000 -13: X=0.96090000 Y=0.41730000 Z=0.08700000 -13: X=0.03910000 Y=0.58270000 Z=0.91300000 -13: X=0.96090000 Y=0.41730000 Z=0.41300000 -13: X=0.03910000 Y=0.58270000 Z=0.58700000 C NPT= 781 R0=.000100000 RMT= 1.27 Z: 6.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -14: X=0.19006000 Y=0.23740000 Z=0.20120000 MULT= 8 ISPLIT= 8 -14: X=0.80994000 Y=0.76260000 Z=0.79880000 -14: X=0.19006000 Y=0.23740000 Z=0.29880000 -14: X=0.80994000 Y=0.76260000 Z=0.70120000 -14: X=0.80994000 Y=0.23740000 Z=0.20120000 -14: X=0.19006000 Y=0.76260000 Z=0.79880000 -14: X=0.80994000 Y=0.23740000 Z=0.29880000 -14: X=0.19006000 Y=0.76260000 Z=0.70120000 C NPT= 781 R0=.000100000 RMT= 1.27 Z: 6.00000 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=0.04140000 Z=0.19760000 MULT= 4 ISPLIT= 8 -15: X=0.00000000 Y=0.95860000 Z=0.80240000 -15: X=0.00000000 Y=0.04140000 Z=0.30240000 -15: X=0.00000000 Y=0.95860000 Z=0.69760000 C NPT= 781 R0=.000100000 RMT= 1.27 Z: 6.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -16: X=0.12424000 Y=0.28560000 Z=0.06490000 MULT= 8 ISPLIT= 8 -16: X=0.87576000 Y=0.71440000 Z=0.93510000 -16: X=0.12424000 Y=0.28560000 Z=0.43510000 -16: X=0.87576000 Y=0.71440000 Z=0.56490000 -16: X=0.87576000 Y=0.28560000 Z=0.06490000 -16: X=0.12424000 Y=0.71440000 Z=0.93510000 -16: X=0.87576000 Y=0.28560000 Z=0.43510000 -16: X=0.12424000 Y=0.71440000 Z=0.56490000 C NPT= 781 R0=.000100000 RMT= 1.27 Z: 6.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -17: X=0.00000000 Y=0.27370000 Z=0.50590000 MULT= 4 ISPLIT= 8 -17: X=0.00000000 Y=0.72630000 Z=0.49410000 -17: X=0.00000000 Y=0.27370000 Z=0.99410000 -17: X=0.00000000 Y=0.72630000 Z=0.00590000 C NPT= 781 R0=.000100000 RMT= 1.27 Z: 6.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -18: X=0.07581000 Y=0.45500000 Z=0.16600000 MULT= 8 ISPLIT= 8 -18: X=0.92419000 Y=0.54500000 Z=0.83400000 -18: X=0.07581000 Y=0.45500000 Z=0.33400000 -18: X=0.92419000 Y=0.54500000 Z=0.66600000 -18: X=0.92419000 Y=0.45500000 Z=0.16600000 -18: X=0.07581000 Y=0.54500000 Z=0.83400000 -18: X=0.92419000 Y=0.45500000 Z=0.33400000 -18: X=0.07581000 Y=0.54500000 Z=0.66600000 C NPT= 781 R0=.000100000 RMT= 1.27 Z: 6.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -19: X=0.06350000 Y=0.33060000 Z=0.03630000 MULT= 8 ISPLIT= 8 -19: X=0.93650000 Y=0.66940000 Z=0.96370000 -19: X=0.06350000 Y=0.33060000 Z=0.46370000 -19: X=0.93650000 Y=0.66940000 Z=0.53630000 -19: X=0.93650000 Y=0.33060000 Z=0.03630000 -19: X=0.06350000 Y=0.66940000 Z=0.96370000 -19: X=0.93650000 Y=0.33060000 Z=0.46370000 -19: X=0.06350000 Y=0.66940000 Z=0.53630000 C NPT= 781 R0=.000100000 RMT= 1.27 Z: 6.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000