CXY LATTICE,NONEQUIV.ATOMS 14 63 Cmcm MODE OF CALC=RELA unit=bohr 29.052650 29.804761 25.917594 90.000000 90.000000 90.000000 ATOM -1: X=0.17481000 Y=0.37458000 Z=0.25000000 MULT= 4 ISPLIT= 8 -1: X=0.82519000 Y=0.62542000 Z=0.75000000 -1: X=0.82519000 Y=0.37458000 Z=0.25000000 -1: X=0.17481000 Y=0.62542000 Z=0.75000000 Te NPT= 781 R0=.000010000 RMT= 2.44 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.40916000 Y=0.37991000 Z=0.25000000 MULT= 4 ISPLIT= 8 -2: X=0.59084000 Y=0.62009000 Z=0.75000000 -2: X=0.59084000 Y=0.37991000 Z=0.25000000 -2: X=0.40916000 Y=0.62009000 Z=0.75000000 Te NPT= 781 R0=.000010000 RMT= 2.44 Z: 52.00000 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=0.62147000 Z=0.08793000 MULT= 4 ISPLIT= 8 -3: X=0.00000000 Y=0.37853000 Z=0.91207000 -3: X=0.00000000 Y=0.62147000 Z=0.41207000 -3: X=0.00000000 Y=0.37853000 Z=0.58793000 Te NPT= 781 R0=.000010000 RMT= 2.44 Z: 52.00000 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=0.12424000 Z=0.05402000 MULT= 4 ISPLIT= 8 -4: X=0.00000000 Y=0.87576000 Z=0.94598000 -4: X=0.00000000 Y=0.12424000 Z=0.44598000 -4: X=0.00000000 Y=0.87576000 Z=0.55402000 Te NPT= 781 R0=.000010000 RMT= 2.44 Z: 52.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -5: X=0.24998000 Y=0.00000000 Z=0.00000000 MULT= 4 ISPLIT= 8 -5: X=0.75002000 Y=0.00000000 Z=0.00000000 -5: X=0.24998000 Y=0.00000000 Z=0.50000000 -5: X=0.75002000 Y=0.00000000 Z=0.50000000 Br NPT= 781 R0=.000050000 RMT= 2.36 Z: 35.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -6: X=0.25000000 Y=0.25000000 Z=0.00000000 MULT= 4 ISPLIT= 8 -6: X=0.25000000 Y=0.25000000 Z=0.50000000 -6: X=0.75000000 Y=0.25000000 Z=0.00000000 -6: X=0.75000000 Y=0.25000000 Z=0.50000000 Br NPT= 781 R0=.000050000 RMT= 2.36 Z: 35.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.25692000 Y=0.12760000 Z=0.25000000 MULT= 4 ISPLIT= 8 -7: X=0.74308000 Y=0.87240000 Z=0.75000000 -7: X=0.74308000 Y=0.12760000 Z=0.25000000 -7: X=0.25692000 Y=0.87240000 Z=0.75000000 Br NPT= 781 R0=.000050000 RMT= 2.36 Z: 35.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.00000000 Y=0.35400000 Z=0.25000000 MULT= 2 ISPLIT= 8 -8: X=0.00000000 Y=0.64600000 Z=0.75000000 Ag NPT= 781 R0=.000010000 RMT= 2.44 Z: 47.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -9: X=0.00000000 Y=0.11780000 Z=0.25000000 MULT= 2 ISPLIT= 8 -9: X=0.00000000 Y=0.88220000 Z=0.75000000 Ag NPT= 781 R0=.000010000 RMT= 2.44 Z: 47.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -10: X=0.12420000 Y=0.01710000 Z=0.13130000 MULT= 8 ISPLIT= 8 -10: X=0.87580000 Y=0.98290000 Z=0.86870000 -10: X=0.12420000 Y=0.01710000 Z=0.36870000 -10: X=0.87580000 Y=0.98290000 Z=0.63130000 -10: X=0.87580000 Y=0.01710000 Z=0.13130000 -10: X=0.12420000 Y=0.98290000 Z=0.86870000 -10: X=0.87580000 Y=0.01710000 Z=0.36870000 -10: X=0.12420000 Y=0.98290000 Z=0.63130000 Ag NPT= 781 R0=.000010000 RMT= 2.44 Z: 47.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -11: X=0.11334000 Y=0.23850000 Z=0.13720000 MULT= 8 ISPLIT= 8 -11: X=0.88666000 Y=0.76150000 Z=0.86280000 -11: X=0.11334000 Y=0.23850000 Z=0.36280000 -11: X=0.88666000 Y=0.76150000 Z=0.63720000 -11: X=0.88666000 Y=0.23850000 Z=0.13720000 -11: X=0.11334000 Y=0.76150000 Z=0.86280000 -11: X=0.88666000 Y=0.23850000 Z=0.36280000 -11: X=0.11334000 Y=0.76150000 Z=0.63720000 Ag NPT= 781 R0=.000010000 RMT= 2.44 Z: 47.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -12: X=0.40480000 Y=0.02900000 Z=0.25000000 MULT= 4 ISPLIT= 8 -12: X=0.59520000 Y=0.97100000 Z=0.75000000 -12: X=0.59520000 Y=0.02900000 Z=0.25000000 -12: X=0.40480000 Y=0.97100000 Z=0.75000000 Ag NPT= 781 R0=.000010000 RMT= 2.44 Z: 47.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -13: X=0.10040000 Y=0.41850000 Z=0.07160000 MULT= 8 ISPLIT= 8 -13: X=0.89960000 Y=0.58150000 Z=0.92840000 -13: X=0.10040000 Y=0.41850000 Z=0.42840000 -13: X=0.89960000 Y=0.58150000 Z=0.57160000 -13: X=0.89960000 Y=0.41850000 Z=0.07160000 -13: X=0.10040000 Y=0.58150000 Z=0.92840000 -13: X=0.89960000 Y=0.41850000 Z=0.42840000 -13: X=0.10040000 Y=0.58150000 Z=0.57160000 Ag NPT= 781 R0=.000010000 RMT= 2.44 Z: 47.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -14: X=0.38380000 Y=0.27150000 Z=0.10980000 MULT= 8 ISPLIT= 8 -14: X=0.61620000 Y=0.72850000 Z=0.89020000 -14: X=0.38380000 Y=0.27150000 Z=0.39020000 -14: X=0.61620000 Y=0.72850000 Z=0.60980000 -14: X=0.61620000 Y=0.27150000 Z=0.10980000 -14: X=0.38380000 Y=0.72850000 Z=0.89020000 -14: X=0.61620000 Y=0.27150000 Z=0.39020000 -14: X=0.38380000 Y=0.72850000 Z=0.60980000 Ag NPT= 781 R0=.000010000 RMT= 2.44 Z: 47.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000