F LATTICE,NONEQUIV.ATOMS 3 70 Fddd MODE OF CALC=RELA unit=bohr 12.188545 20.514867 24.156369 90.000000 90.000000 90.000000 ATOM -1: X=0.12500000 Y=0.45600000 Z=0.12500000 MULT= 4 ISPLIT= 8 -1: X=0.87500000 Y=0.54400000 Z=0.87500000 -1: X=0.37500000 Y=0.70600000 Z=0.87500000 -1: X=0.12500000 Y=0.79400000 Z=0.12500000 Na NPT= 781 R0=.000100000 RMT= 2.34 Z: 11.00000 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 Mo NPT= 781 R0=.000010000 RMT= 1.50 Z: 42.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.02200000 Y=0.03000000 Z=0.19540000 MULT= 8 ISPLIT= 8 -3: X=0.97800000 Y=0.97000000 Z=0.80460000 -3: X=0.27200000 Y=0.28000000 Z=0.80460000 -3: X=0.22800000 Y=0.22000000 Z=0.19540000 -3: X=0.97800000 Y=0.28000000 Z=0.44540000 -3: X=0.02200000 Y=0.22000000 Z=0.05460000 -3: X=0.22800000 Y=0.03000000 Z=0.05460000 -3: X=0.27200000 Y=0.97000000 Z=0.44540000 O NPT= 781 R0=.000100000 RMT= 1.36 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000