F LATTICE,NONEQUIV.ATOMS 3 70 Fddd MODE OF CALC=RELA unit=bohr 11.438701 19.633877 24.566629 90.000000 90.000000 90.000000 ATOM -1: X=0.12500000 Y=0.44750000 Z=0.12500000 MULT= 4 ISPLIT= 8 -1: X=0.87500000 Y=0.55250000 Z=0.87500000 -1: X=0.37500000 Y=0.69750000 Z=0.87500000 -1: X=0.12500000 Y=0.80250000 Z=0.12500000 Ag NPT= 781 R0=.000010000 RMT= 2.42 Z: 47.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.12500000 Y=0.12500000 Z=0.12500000 MULT= 2 ISPLIT= 8 -2: X=0.87500000 Y=0.87500000 Z=0.87500000 Se NPT= 781 R0=.000050000 RMT= 1.62 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.27900000 Y=0.03040000 Z=0.05330000 MULT= 8 ISPLIT= 8 -3: X=0.72100000 Y=0.96960000 Z=0.94670000 -3: X=0.52900000 Y=0.28040000 Z=0.94670000 -3: X=0.97100000 Y=0.21960000 Z=0.05330000 -3: X=0.72100000 Y=0.28040000 Z=0.30330000 -3: X=0.27900000 Y=0.21960000 Z=0.19670000 -3: X=0.97100000 Y=0.03040000 Z=0.19670000 -3: X=0.52900000 Y=0.96960000 Z=0.30330000 O NPT= 781 R0=.000100000 RMT= 1.47 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000