F LATTICE,NONEQUIV.ATOMS 3 70 Fddd MODE OF CALC=RELA unit=bohr 11.413946 18.424830 22.393255 90.000000 90.000000 90.000000 ATOM -1: X=0.12500000 Y=0.45000000 Z=0.12500000 MULT= 4 ISPLIT= 8 -1: X=0.87500000 Y=0.55000000 Z=0.87500000 -1: X=0.37500000 Y=0.70000000 Z=0.87500000 -1: X=0.12500000 Y=0.80000000 Z=0.12500000 Cd NPT= 781 R0=.000010000 RMT= 2.13 Z: 48.00000 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 Si NPT= 781 R0=.000100000 RMT= 1.41 Z: 14.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.28100000 Y=0.02900000 Z=0.04600000 MULT= 8 ISPLIT= 8 -3: X=0.71900000 Y=0.97100000 Z=0.95400000 -3: X=0.53100000 Y=0.27900000 Z=0.95400000 -3: X=0.96900000 Y=0.22100000 Z=0.04600000 -3: X=0.71900000 Y=0.27900000 Z=0.29600000 -3: X=0.28100000 Y=0.22100000 Z=0.20400000 -3: X=0.96900000 Y=0.02900000 Z=0.20400000 -3: X=0.53100000 Y=0.97100000 Z=0.29600000 O NPT= 781 R0=.000100000 RMT= 1.64 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000