F LATTICE,NONEQUIV.ATOMS 3 70 Fddd MODE OF CALC=RELA unit=bohr 16.866184 16.948198 21.176649 90.000000 90.000000 90.000000 ATOM -1: X=0.12500000 Y=0.12500000 Z=0.47800000 MULT= 4 ISPLIT= 8 -1: X=0.87500000 Y=0.87500000 Z=0.52200000 -1: X=0.87500000 Y=0.37500000 Z=0.72800000 -1: X=0.12500000 Y=0.12500000 Z=0.77200000 Li NPT= 781 R0=.000100000 RMT= 2.19 Z: 3.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 4 ISPLIT= 8 -2: X=0.25000000 Y=0.25000000 Z=0.00000000 -2: X=0.00000000 Y=0.25000000 Z=0.25000000 -2: X=0.25000000 Y=0.00000000 Z=0.25000000 Au NPT= 781 R0=.000005000 RMT= 2.44 Z: 79.00000 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=0.41220000 Z=0.12500000 MULT= 4 ISPLIT= 8 -3: X=0.87500000 Y=0.58780000 Z=0.87500000 -3: X=0.37500000 Y=0.66220000 Z=0.87500000 -3: X=0.12500000 Y=0.83780000 Z=0.12500000 S NPT= 781 R0=.000100000 RMT= 1.90 Z: 16.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000