F LATTICE,NONEQUIV.ATOMS 11 43 Fdd2 MODE OF CALC=RELA unit=bohr 29.245402 89.673174 11.049229 90.000000 90.000000 90.000000 ATOM -1: X=0.02562000 Y=0.37774000 Z=0.00000000 MULT= 4 ISPLIT= 8 -1: X=0.97438000 Y=0.62226000 Z=0.00000000 -1: X=0.22438000 Y=0.62774000 Z=0.25000000 -1: X=0.27562000 Y=0.87226000 Z=0.25000000 Pb NPT= 781 R0=.000005000 RMT= 2.50000 Z: 82.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.04550000 Y=0.28043000 Z=0.06390000 MULT= 4 ISPLIT= 8 -2: X=0.95450000 Y=0.71957000 Z=0.06390000 -2: X=0.20450000 Y=0.53043000 Z=0.31390000 -2: X=0.29550000 Y=0.96957000 Z=0.31390000 Tl NPT= 781 R0=.000005000 RMT= 2.50000 Z: 81.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.23830000 Y=0.21620000 Z=0.63490000 MULT= 4 ISPLIT= 8 -3: X=0.76170000 Y=0.78380000 Z=0.63490000 -3: X=0.01170000 Y=0.46620000 Z=0.88490000 -3: X=0.48830000 Y=0.03380000 Z=0.88490000 As NPT= 781 R0=.000050000 RMT= 2.25 Z: 33.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.15330000 Y=0.17423000 Z=0.19350000 MULT= 4 ISPLIT= 8 -4: X=0.84670000 Y=0.82577000 Z=0.19350000 -4: X=0.09670000 Y=0.42423000 Z=0.44350000 -4: X=0.40330000 Y=0.07577000 Z=0.44350000 As NPT= 781 R0=.000050000 RMT= 2.25 Z: 33.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.19720000 Y=0.08313000 Z=0.23330000 MULT= 4 ISPLIT= 8 -5: X=0.80280000 Y=0.91687000 Z=0.23330000 -5: X=0.05280000 Y=0.33313000 Z=0.48330000 -5: X=0.44720000 Y=0.16687000 Z=0.48330000 As NPT= 781 R0=.000050000 RMT= 2.25 Z: 33.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.10760000 Y=0.16930000 Z=0.55500000 MULT= 4 ISPLIT= 8 -6: X=0.89240000 Y=0.83070000 Z=0.55500000 -6: X=0.14240000 Y=0.41930000 Z=0.80500000 -6: X=0.35760000 Y=0.08070000 Z=0.80500000 S NPT= 781 R0=.000100000 RMT= 1.94 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 -7: X=0.11570000 Y=0.08130000 Z=0.54800000 MULT= 4 ISPLIT= 8 -7: X=0.88430000 Y=0.91870000 Z=0.54800000 -7: X=0.13430000 Y=0.33130000 Z=0.79800000 -7: X=0.36570000 Y=0.16870000 Z=0.79800000 S NPT= 781 R0=.000100000 RMT= 1.94 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 -8: X=0.10620000 Y=0.00450000 Z=0.38800000 MULT= 4 ISPLIT= 8 -8: X=0.89380000 Y=0.99550000 Z=0.38800000 -8: X=0.14380000 Y=0.25450000 Z=0.63800000 -8: X=0.35620000 Y=0.24550000 Z=0.63800000 S NPT= 781 R0=.000100000 RMT= 1.94 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=0.04330000 Y=0.20320000 Z=0.07600000 MULT= 4 ISPLIT= 8 -9: X=0.95670000 Y=0.79680000 Z=0.07600000 -9: X=0.20670000 Y=0.45320000 Z=0.32600000 -9: X=0.29330000 Y=0.04680000 Z=0.32600000 S NPT= 781 R0=.000100000 RMT= 1.94 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=0.02990000 Y=0.12860000 Z=0.04800000 MULT= 4 ISPLIT= 8 -10: X=0.97010000 Y=0.87140000 Z=0.04800000 -10: X=0.22010000 Y=0.37860000 Z=0.29800000 -10: X=0.27990000 Y=0.12140000 Z=0.29800000 S NPT= 781 R0=.000100000 RMT= 1.94 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=0.00320000 Y=0.04020000 Z=0.00400000 MULT= 4 ISPLIT= 8 -11: X=0.99680000 Y=0.95980000 Z=0.00400000 -11: X=0.24680000 Y=0.29020000 Z=0.25400000 -11: X=0.25320000 Y=0.20980000 Z=0.25400000 S NPT= 781 R0=.000100000 RMT= 1.94 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000