CXY LATTICE,NONEQUIV.ATOMS 21 63 Cmcm MODE OF CALC=RELA unit=bohr 18.878364 32.697931 33.871451 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.06490000 Z=0.01490000 MULT= 4 ISPLIT= 8 -1: X=0.00000000 Y=0.93510000 Z=0.98510000 -1: X=0.00000000 Y=0.06490000 Z=0.48510000 -1: X=0.00000000 Y=0.93510000 Z=0.51490000 C NPT= 781 R0=.000100000 RMT= 1.28 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 -2: X=0.12000000 Y=0.11800000 Z=0.02770000 MULT= 8 ISPLIT= 8 -2: X=0.88000000 Y=0.88200000 Z=0.97230000 -2: X=0.12000000 Y=0.11800000 Z=0.47230000 -2: X=0.88000000 Y=0.88200000 Z=0.52770000 -2: X=0.88000000 Y=0.11800000 Z=0.02770000 -2: X=0.12000000 Y=0.88200000 Z=0.97230000 -2: X=0.88000000 Y=0.11800000 Z=0.47230000 -2: X=0.12000000 Y=0.88200000 Z=0.52770000 C NPT= 781 R0=.000100000 RMT= 1.28 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 -3: X=0.07250000 Y=0.19590000 Z=0.02920000 MULT= 8 ISPLIT= 8 -3: X=0.92750000 Y=0.80410000 Z=0.97080000 -3: X=0.07250000 Y=0.19590000 Z=0.47080000 -3: X=0.92750000 Y=0.80410000 Z=0.52920000 -3: X=0.92750000 Y=0.19590000 Z=0.02920000 -3: X=0.07250000 Y=0.80410000 Z=0.97080000 -3: X=0.92750000 Y=0.19590000 Z=0.47080000 -3: X=0.07250000 Y=0.80410000 Z=0.52920000 C NPT= 781 R0=.000100000 RMT= 1.28 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 -4: X=0.00000000 Y=0.01510000 Z=0.56190000 MULT= 4 ISPLIT= 8 -4: X=0.00000000 Y=0.98490000 Z=0.43810000 -4: X=0.00000000 Y=0.01510000 Z=0.93810000 -4: X=0.00000000 Y=0.98490000 Z=0.06190000 C NPT= 781 R0=.000100000 RMT= 1.28 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 -5: X=0.22640000 Y=0.09540000 Z=0.07090000 MULT= 8 ISPLIT= 8 -5: X=0.77360000 Y=0.90460000 Z=0.92910000 -5: X=0.22640000 Y=0.09540000 Z=0.42910000 -5: X=0.77360000 Y=0.90460000 Z=0.57090000 -5: X=0.77360000 Y=0.09540000 Z=0.07090000 -5: X=0.22640000 Y=0.90460000 Z=0.92910000 -5: X=0.77360000 Y=0.09540000 Z=0.42910000 -5: X=0.22640000 Y=0.90460000 Z=0.57090000 C NPT= 781 R0=.000100000 RMT= 1.28 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=0.14200000 Y=0.25170000 Z=0.07100000 MULT= 8 ISPLIT= 8 -6: X=0.85800000 Y=0.74830000 Z=0.92900000 -6: X=0.14200000 Y=0.25170000 Z=0.42900000 -6: X=0.85800000 Y=0.74830000 Z=0.57100000 -6: X=0.85800000 Y=0.25170000 Z=0.07100000 -6: X=0.14200000 Y=0.74830000 Z=0.92900000 -6: X=0.85800000 Y=0.25170000 Z=0.42900000 -6: X=0.14200000 Y=0.74830000 Z=0.57100000 C NPT= 781 R0=.000100000 RMT= 1.28 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=0.38330000 Y=0.47750000 Z=0.11400000 MULT= 8 ISPLIT= 8 -7: X=0.61670000 Y=0.52250000 Z=0.88600000 -7: X=0.38330000 Y=0.47750000 Z=0.38600000 -7: X=0.61670000 Y=0.52250000 Z=0.61400000 -7: X=0.61670000 Y=0.47750000 Z=0.11400000 -7: X=0.38330000 Y=0.52250000 Z=0.88600000 -7: X=0.61670000 Y=0.47750000 Z=0.38600000 -7: X=0.38330000 Y=0.52250000 Z=0.61400000 C NPT= 781 R0=.000100000 RMT= 1.28 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=0.22420000 Y=0.02550000 Z=0.11360000 MULT= 8 ISPLIT= 8 -8: X=0.77580000 Y=0.97450000 Z=0.88640000 -8: X=0.22420000 Y=0.02550000 Z=0.38640000 -8: X=0.77580000 Y=0.97450000 Z=0.61360000 -8: X=0.77580000 Y=0.02550000 Z=0.11360000 -8: X=0.22420000 Y=0.97450000 Z=0.88640000 -8: X=0.77580000 Y=0.02550000 Z=0.38640000 -8: X=0.22420000 Y=0.97450000 Z=0.61360000 C NPT= 781 R0=.000100000 RMT= 1.28 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=0.29850000 Y=0.15130000 Z=0.11470000 MULT= 8 ISPLIT= 8 -9: X=0.70150000 Y=0.84870000 Z=0.88530000 -9: X=0.29850000 Y=0.15130000 Z=0.38530000 -9: X=0.70150000 Y=0.84870000 Z=0.61470000 -9: X=0.70150000 Y=0.15130000 Z=0.11470000 -9: X=0.29850000 Y=0.84870000 Z=0.88530000 -9: X=0.70150000 Y=0.15130000 Z=0.38530000 -9: X=0.29850000 Y=0.84870000 Z=0.61470000 C NPT= 781 R0=.000100000 RMT= 1.28 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=0.25210000 Y=0.22810000 Z=0.11300000 MULT= 8 ISPLIT= 8 -10: X=0.74790000 Y=0.77190000 Z=0.88700000 -10: X=0.25210000 Y=0.22810000 Z=0.38700000 -10: X=0.74790000 Y=0.77190000 Z=0.61300000 -10: X=0.74790000 Y=0.22810000 Z=0.11300000 -10: X=0.25210000 Y=0.77190000 Z=0.88700000 -10: X=0.74790000 Y=0.22810000 Z=0.38700000 -10: X=0.25210000 Y=0.77190000 Z=0.61300000 C NPT= 781 R0=.000100000 RMT= 1.28 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 -11: X=0.06980000 Y=0.31000000 Z=0.11280000 MULT= 8 ISPLIT= 8 -11: X=0.93020000 Y=0.69000000 Z=0.88720000 -11: X=0.06980000 Y=0.31000000 Z=0.38720000 -11: X=0.93020000 Y=0.69000000 Z=0.61280000 -11: X=0.93020000 Y=0.31000000 Z=0.11280000 -11: X=0.06980000 Y=0.69000000 Z=0.88720000 -11: X=0.93020000 Y=0.31000000 Z=0.38720000 -11: X=0.06980000 Y=0.69000000 Z=0.61280000 C NPT= 781 R0=.000100000 RMT= 1.28 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=0.42650000 Y=0.44310000 Z=0.18320000 MULT= 8 ISPLIT= 8 -12: X=0.57350000 Y=0.55690000 Z=0.81680000 -12: X=0.42650000 Y=0.44310000 Z=0.31680000 -12: X=0.57350000 Y=0.55690000 Z=0.68320000 -12: X=0.57350000 Y=0.44310000 Z=0.18320000 -12: X=0.42650000 Y=0.55690000 Z=0.81680000 -12: X=0.57350000 Y=0.44310000 Z=0.31680000 -12: X=0.42650000 Y=0.55690000 Z=0.68320000 C NPT= 781 R0=.000100000 RMT= 1.28 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=0.29310000 Y=0.04010000 Z=0.18220000 MULT= 8 ISPLIT= 8 -13: X=0.70690000 Y=0.95990000 Z=0.81780000 -13: X=0.29310000 Y=0.04010000 Z=0.31780000 -13: X=0.70690000 Y=0.95990000 Z=0.68220000 -13: X=0.70690000 Y=0.04010000 Z=0.18220000 -13: X=0.29310000 Y=0.95990000 Z=0.81780000 -13: X=0.70690000 Y=0.04010000 Z=0.31780000 -13: X=0.29310000 Y=0.95990000 Z=0.68220000 C NPT= 781 R0=.000100000 RMT= 1.28 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=0.33850000 Y=0.11870000 Z=0.18300000 MULT= 8 ISPLIT= 8 -14: X=0.66150000 Y=0.88130000 Z=0.81700000 -14: X=0.33850000 Y=0.11870000 Z=0.31700000 -14: X=0.66150000 Y=0.88130000 Z=0.68300000 -14: X=0.66150000 Y=0.11870000 Z=0.18300000 -14: X=0.33850000 Y=0.88130000 Z=0.81700000 -14: X=0.66150000 Y=0.11870000 Z=0.31700000 -14: X=0.33850000 Y=0.88130000 Z=0.68300000 C NPT= 781 R0=.000100000 RMT= 1.28 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=0.25140000 Y=0.27360000 Z=0.18380000 MULT= 8 ISPLIT= 8 -15: X=0.74860000 Y=0.72640000 Z=0.81620000 -15: X=0.25140000 Y=0.27360000 Z=0.31620000 -15: X=0.74860000 Y=0.72640000 Z=0.68380000 -15: X=0.74860000 Y=0.27360000 Z=0.18380000 -15: X=0.25140000 Y=0.72640000 Z=0.81620000 -15: X=0.74860000 Y=0.27360000 Z=0.31620000 -15: X=0.25140000 Y=0.72640000 Z=0.68380000 C NPT= 781 R0=.000100000 RMT= 1.28 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 -16: X=0.13970000 Y=0.32280000 Z=0.18230000 MULT= 8 ISPLIT= 8 -16: X=0.86030000 Y=0.67720000 Z=0.81770000 -16: X=0.13970000 Y=0.32280000 Z=0.31770000 -16: X=0.86030000 Y=0.67720000 Z=0.68230000 -16: X=0.86030000 Y=0.32280000 Z=0.18230000 -16: X=0.13970000 Y=0.67720000 Z=0.81770000 -16: X=0.86030000 Y=0.32280000 Z=0.31770000 -16: X=0.13970000 Y=0.67720000 Z=0.68230000 C NPT= 781 R0=.000100000 RMT= 1.28 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=0.35820000 Y=0.45360000 Z=0.25000000 MULT= 4 ISPLIT= 8 -17: X=0.64180000 Y=0.54640000 Z=0.75000000 -17: X=0.64180000 Y=0.45360000 Z=0.25000000 -17: X=0.35820000 Y=0.54640000 Z=0.75000000 C NPT= 781 R0=.000100000 RMT= 1.28 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 -18: X=0.25990000 Y=0.00260000 Z=0.25000000 MULT= 4 ISPLIT= 8 -18: X=0.74010000 Y=0.99740000 Z=0.75000000 -18: X=0.74010000 Y=0.00260000 Z=0.25000000 -18: X=0.25990000 Y=0.99740000 Z=0.75000000 C NPT= 781 R0=.000100000 RMT= 1.28 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=0.34710000 Y=0.15920000 Z=0.25000000 MULT= 4 ISPLIT= 8 -19: X=0.65290000 Y=0.84080000 Z=0.75000000 -19: X=0.65290000 Y=0.15920000 Z=0.25000000 -19: X=0.34710000 Y=0.84080000 Z=0.75000000 C NPT= 781 R0=.000100000 RMT= 1.28 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 -20: X=0.30320000 Y=0.23980000 Z=0.25000000 MULT= 4 ISPLIT= 8 -20: X=0.69680000 Y=0.76020000 Z=0.75000000 -20: X=0.69680000 Y=0.23980000 Z=0.25000000 -20: X=0.30320000 Y=0.76020000 Z=0.75000000 C NPT= 781 R0=.000100000 RMT= 1.28 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 -21: X=0.07550000 Y=0.34300000 Z=0.25000000 MULT= 4 ISPLIT= 8 -21: X=0.92450000 Y=0.65700000 Z=0.75000000 -21: X=0.92450000 Y=0.34300000 Z=0.25000000 -21: X=0.07550000 Y=0.65700000 Z=0.75000000 C NPT= 781 R0=.000100000 RMT= 1.28 Z: 6.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000