F LATTICE,NONEQUIV.ATOMS 3 70 Fddd MODE OF CALC=RELA unit=bohr 12.477862 20.023538 21.703505 90.000000 90.000000 90.000000 ATOM -1: X=0.12500000 Y=0.44720000 Z=0.12500000 MULT= 4 ISPLIT= 8 -1: X=0.87500000 Y=0.55280000 Z=0.87500000 -1: X=0.37500000 Y=0.69720000 Z=0.87500000 -1: X=0.12500000 Y=0.80280000 Z=0.12500000 Hg NPT= 781 R0=.000005000 RMT= 2.15 Z: 80.00000 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 Ge NPT= 781 R0=.000050000 RMT= 1.73 Z: 32.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.26710000 Y=0.01800000 Z=0.04200000 MULT= 8 ISPLIT= 8 -3: X=0.73290000 Y=0.98200000 Z=0.95800000 -3: X=0.51710000 Y=0.26800000 Z=0.95800000 -3: X=0.98290000 Y=0.23200000 Z=0.04200000 -3: X=0.73290000 Y=0.26800000 Z=0.29200000 -3: X=0.26710000 Y=0.23200000 Z=0.20800000 -3: X=0.98290000 Y=0.01800000 Z=0.20800000 -3: X=0.51710000 Y=0.98200000 Z=0.29200000 O NPT= 781 R0=.000100000 RMT= 1.56 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000