F LATTICE,NONEQUIV.ATOMS 11 43 Fdd2 MODE OF CALC=RELA unit=bohr 28.776750 44.340534 11.266169 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00571000 MULT= 2 ISPLIT= 8 -1: X=0.25000000 Y=0.25000000 Z=0.25571000 Zn NPT= 781 R0=.000050000 RMT= 2.03 Z: 30.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.09930000 Y=0.06300000 Z=0.32500000 MULT= 4 ISPLIT= 8 -2: X=0.90070000 Y=0.93700000 Z=0.32500000 -2: X=0.15070000 Y=0.31300000 Z=0.57500000 -2: X=0.34930000 Y=0.18700000 Z=0.57500000 N NPT= 781 R0=.000100000 RMT= 0.96 Z: 7.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.13736000 Y=0.01730000 Z=0.35310000 MULT= 4 ISPLIT= 8 -3: X=0.86264000 Y=0.98270000 Z=0.35310000 -3: X=0.11264000 Y=0.26730000 Z=0.60310000 -3: X=0.38736000 Y=0.23270000 Z=0.60310000 O NPT= 781 R0=.000100000 RMT= 1.01 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.12473000 Y=0.10756000 Z=0.41950000 MULT= 4 ISPLIT= 8 -4: X=0.87527000 Y=0.89244000 Z=0.41950000 -4: X=0.12527000 Y=0.35756000 Z=0.66950000 -4: X=0.37473000 Y=0.14244000 Z=0.66950000 O NPT= 781 R0=.000100000 RMT= 1.01 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.03103000 Y=0.06654000 Z=0.20260000 MULT= 4 ISPLIT= 8 -5: X=0.96897000 Y=0.93346000 Z=0.20260000 -5: X=0.21897000 Y=0.31654000 Z=0.45260000 -5: X=0.28103000 Y=0.18346000 Z=0.45260000 O NPT= 781 R0=.000100000 RMT= 1.01 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.39782000 Y=0.05834000 Z=0.24030000 MULT= 4 ISPLIT= 8 -6: X=0.60218000 Y=0.94166000 Z=0.24030000 -6: X=0.85218000 Y=0.30834000 Z=0.49030000 -6: X=0.64782000 Y=0.19166000 Z=0.49030000 N NPT= 781 R0=.000100000 RMT= 0.96 Z: 7.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.02236000 Y=0.43153000 Z=0.21940000 MULT= 4 ISPLIT= 8 -7: X=0.97764000 Y=0.56847000 Z=0.21940000 -7: X=0.22764000 Y=0.68153000 Z=0.46940000 -7: X=0.27236000 Y=0.81847000 Z=0.46940000 O NPT= 781 R0=.000100000 RMT= 1.01 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.34021000 Y=0.08332000 Z=0.14110000 MULT= 4 ISPLIT= 8 -8: X=0.65979000 Y=0.91668000 Z=0.14110000 -8: X=0.90979000 Y=0.33332000 Z=0.39110000 -8: X=0.59021000 Y=0.16668000 Z=0.39110000 O NPT= 781 R0=.000100000 RMT= 1.01 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.12809000 Y=0.23124000 Z=0.13520000 MULT= 4 ISPLIT= 8 -9: X=0.87191000 Y=0.76876000 Z=0.13520000 -9: X=0.12191000 Y=0.48124000 Z=0.38520000 -9: X=0.37809000 Y=0.01876000 Z=0.38520000 O NPT= 781 R0=.000100000 RMT= 1.01 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.00288000 Y=0.17441000 Z=0.36740000 MULT= 4 ISPLIT= 8 -10: X=0.99712000 Y=0.82559000 Z=0.36740000 -10: X=0.24712000 Y=0.42441000 Z=0.61740000 -10: X=0.25288000 Y=0.07559000 Z=0.61740000 N NPT= 781 R0=.000100000 RMT= 0.96 Z: 7.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -11: X=0.01810000 Y=0.32016000 Z=0.03340000 MULT= 4 ISPLIT= 8 -11: X=0.98190000 Y=0.67984000 Z=0.03340000 -11: X=0.23190000 Y=0.57016000 Z=0.28340000 -11: X=0.26810000 Y=0.92984000 Z=0.28340000 O NPT= 781 R0=.000100000 RMT= 1.01 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000