B LATTICE,NONEQUIV.ATOMS 8 88 I41/a MODE OF CALC=RELA unit=bohr 24.693051 24.693051 18.959622 90.000000 90.000000 90.000000 ATOM -1: X=0.41660000 Y=0.14420000 Z=0.13900000 MULT= 8 ISPLIT= 8 -1: X=0.58340000 Y=0.85580000 Z=0.86100000 -1: X=0.10580000 Y=0.16660000 Z=0.88900000 -1: X=0.39420000 Y=0.33340000 Z=0.61100000 -1: X=0.58340000 Y=0.35580000 Z=0.13900000 -1: X=0.41660000 Y=0.64420000 Z=0.86100000 -1: X=0.39420000 Y=0.83340000 Z=0.38900000 -1: X=0.10580000 Y=0.66660000 Z=0.11100000 Pd NPT= 781 R0=.000010000 RMT= 2.41 Z: 46.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.01330000 Y=0.02950000 Z=0.13600000 MULT= 8 ISPLIT= 8 -2: X=0.98670000 Y=0.97050000 Z=0.86400000 -2: X=0.22050000 Y=0.76330000 Z=0.88600000 -2: X=0.27950000 Y=0.73670000 Z=0.61400000 -2: X=0.98670000 Y=0.47050000 Z=0.13600000 -2: X=0.01330000 Y=0.52950000 Z=0.86400000 -2: X=0.27950000 Y=0.23670000 Z=0.38600000 -2: X=0.22050000 Y=0.26330000 Z=0.11400000 Pd NPT= 781 R0=.000010000 RMT= 2.41 Z: 46.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.22130000 Y=0.04520000 Z=0.11100000 MULT= 8 ISPLIT= 8 -3: X=0.77870000 Y=0.95480000 Z=0.88900000 -3: X=0.20480000 Y=0.97130000 Z=0.86100000 -3: X=0.29520000 Y=0.52870000 Z=0.63900000 -3: X=0.77870000 Y=0.45480000 Z=0.11100000 -3: X=0.22130000 Y=0.54520000 Z=0.88900000 -3: X=0.29520000 Y=0.02870000 Z=0.36100000 -3: X=0.20480000 Y=0.47130000 Z=0.13900000 Pd NPT= 781 R0=.000010000 RMT= 2.41 Z: 46.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.09010000 Y=0.00230000 Z=0.42600000 MULT= 8 ISPLIT= 8 -4: X=0.90990000 Y=0.99770000 Z=0.57400000 -4: X=0.24770000 Y=0.84010000 Z=0.17600000 -4: X=0.25230000 Y=0.65990000 Z=0.32400000 -4: X=0.90990000 Y=0.49770000 Z=0.42600000 -4: X=0.09010000 Y=0.50230000 Z=0.57400000 -4: X=0.25230000 Y=0.15990000 Z=0.67600000 -4: X=0.24770000 Y=0.34010000 Z=0.82400000 Pd NPT= 781 R0=.000010000 RMT= 2.41 Z: 46.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.08870000 Y=0.19560000 Z=0.52200000 MULT= 8 ISPLIT= 8 -5: X=0.91130000 Y=0.80440000 Z=0.47800000 -5: X=0.05440000 Y=0.83870000 Z=0.27200000 -5: X=0.44560000 Y=0.66130000 Z=0.22800000 -5: X=0.91130000 Y=0.30440000 Z=0.52200000 -5: X=0.08870000 Y=0.69560000 Z=0.47800000 -5: X=0.44560000 Y=0.16130000 Z=0.77200000 -5: X=0.05440000 Y=0.33870000 Z=0.72800000 Pd NPT= 781 R0=.000010000 RMT= 2.41 Z: 46.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.00000000 Y=0.25000000 Z=0.12500000 MULT= 2 ISPLIT=-2 -6: X=0.00000000 Y=0.75000000 Z=0.87500000 Pd NPT= 781 R0=.000010000 RMT= 2.41 Z: 46.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.09600000 Y=0.54500000 Z=0.32200000 MULT= 8 ISPLIT= 8 -7: X=0.90400000 Y=0.45500000 Z=0.67800000 -7: X=0.70500000 Y=0.84600000 Z=0.07200000 -7: X=0.79500000 Y=0.65400000 Z=0.42800000 -7: X=0.90400000 Y=0.95500000 Z=0.32200000 -7: X=0.09600000 Y=0.04500000 Z=0.67800000 -7: X=0.79500000 Y=0.15400000 Z=0.57200000 -7: X=0.70500000 Y=0.34600000 Z=0.92800000 Ge NPT= 781 R0=.000050000 RMT= 2.30 Z: 32.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.12500000 Y=0.15300000 Z=0.27800000 MULT= 8 ISPLIT= 8 -8: X=0.87500000 Y=0.84700000 Z=0.72200000 -8: X=0.09700000 Y=0.87500000 Z=0.02800000 -8: X=0.40300000 Y=0.62500000 Z=0.47200000 -8: X=0.87500000 Y=0.34700000 Z=0.27800000 -8: X=0.12500000 Y=0.65300000 Z=0.72200000 -8: X=0.40300000 Y=0.12500000 Z=0.52800000 -8: X=0.09700000 Y=0.37500000 Z=0.97200000 Ge NPT= 781 R0=.000050000 RMT= 2.30 Z: 32.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000