F LATTICE,NONEQUIV.ATOMS 4 70 Fddd MODE OF CALC=RELA unit=bohr 11.546227 27.350006 47.715585 90.000000 90.000000 90.000000 ATOM -1: X=0.12500000 Y=0.12500000 Z=0.30490000 MULT= 4 ISPLIT= 8 -1: X=0.87500000 Y=0.87500000 Z=0.69510000 -1: X=0.87500000 Y=0.37500000 Z=0.55490000 -1: X=0.12500000 Y=0.12500000 Z=0.94510000 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 -2: X=0.12500000 Y=0.12500000 Z=0.62500000 MULT= 2 ISPLIT= 8 -2: X=0.87500000 Y=0.87500000 Z=0.37500000 Ag NPT= 781 R0=.000010000 RMT= 2.50000 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 -3: X=0.12500000 Y=0.12500000 Z=0.12500000 MULT= 2 ISPLIT= 8 -3: X=0.87500000 Y=0.87500000 Z=0.87500000 Nb NPT= 781 R0=.000010000 RMT= 2.27 Z: 41.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.34500000 Y=0.02660000 Z=0.06910000 MULT= 8 ISPLIT= 8 -4: X=0.65500000 Y=0.97340000 Z=0.93090000 -4: X=0.59500000 Y=0.27660000 Z=0.93090000 -4: X=0.90500000 Y=0.22340000 Z=0.06910000 -4: X=0.65500000 Y=0.27660000 Z=0.31910000 -4: X=0.34500000 Y=0.22340000 Z=0.18090000 -4: X=0.90500000 Y=0.02660000 Z=0.18090000 -4: X=0.59500000 Y=0.97340000 Z=0.31910000 Se NPT= 781 R0=.000050000 RMT= 2.27 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000