F LATTICE,NONEQUIV.ATOMS 3 216 F-43m MODE OF CALC=RELA unit=bohr 11.327018 11.327018 11.327018 90.000000 90.000000 90.000000 ATOM 1: X=0.25000000 Y=0.25000000 Z=0.25000000 MULT= 1 ISPLIT= 2 Be NPT= 781 R0=.000100000 RMT= 1.98 Z: 4.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.62500000 Y=0.62500000 Z=0.62500000 MULT= 4 ISPLIT= 4 -2: X=0.62500000 Y=0.37500000 Z=0.37500000 -2: X=0.37500000 Y=0.37500000 Z=0.62500000 -2: X=0.37500000 Y=0.62500000 Z=0.37500000 Be NPT= 781 R0=.000100000 RMT= 1.98 Z: 4.00000 LOCAL ROT MATRIX: 0.4082483-0.7071068 0.5773503 0.4082483 0.7071068 0.5773503 -0.8164966 0.0000000 0.5773503 ATOM 3: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 2 Pd NPT= 781 R0=.000010000 RMT= 2.50000 Z: 46.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000