F LATTICE,NONEQUIV.ATOMS 5 70 Fddd MODE OF CALC=RELA unit=bohr 17.461069 28.602895 60.735798 90.000000 90.000000 90.000000 ATOM -1: X=0.30940000 Y=0.12160000 Z=0.07161000 MULT= 8 ISPLIT= 8 -1: X=0.69060000 Y=0.87840000 Z=0.92839000 -1: X=0.55940000 Y=0.37160000 Z=0.92839000 -1: X=0.94060000 Y=0.12840000 Z=0.07161000 -1: X=0.69060000 Y=0.37160000 Z=0.32161000 -1: X=0.30940000 Y=0.12840000 Z=0.17839000 -1: X=0.94060000 Y=0.12160000 Z=0.17839000 -1: X=0.55940000 Y=0.87840000 Z=0.32161000 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 -2: X=0.12500000 Y=0.00140000 Z=0.12500000 MULT= 4 ISPLIT= 8 -2: X=0.87500000 Y=0.99860000 Z=0.87500000 -2: X=0.37500000 Y=0.25140000 Z=0.87500000 -2: X=0.12500000 Y=0.24860000 Z=0.12500000 Tl NPT= 781 R0=.000005000 RMT= 2.50000 Z: 81.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.12500000 Y=0.12500000 Z=0.47570000 MULT= 4 ISPLIT= 8 -3: X=0.87500000 Y=0.87500000 Z=0.52430000 -3: X=0.87500000 Y=0.37500000 Z=0.72570000 -3: X=0.12500000 Y=0.12500000 Z=0.77430000 Cs NPT= 781 R0=.000010000 RMT= 2.50000 Z: 55.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.12500000 Y=0.12500000 Z=0.28440000 MULT= 4 ISPLIT= 8 -4: X=0.87500000 Y=0.87500000 Z=0.71560000 -4: X=0.87500000 Y=0.37500000 Z=0.53440000 -4: X=0.12500000 Y=0.12500000 Z=0.96560000 Cs NPT= 781 R0=.000010000 RMT= 2.50000 Z: 55.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.12500000 Y=0.49610000 Z=0.12500000 MULT= 4 ISPLIT= 8 -5: X=0.87500000 Y=0.50390000 Z=0.87500000 -5: X=0.37500000 Y=0.74610000 Z=0.87500000 -5: X=0.12500000 Y=0.75390000 Z=0.12500000 Cs NPT= 781 R0=.000010000 RMT= 2.50000 Z: 55.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000