F LATTICE,NONEQUIV.ATOMS 3 226 Fm-3c MODE OF CALC=RELA unit=bohr 19.486856 19.486856 19.486856 90.000000 90.000000 90.000000 ATOM 1: X=0.25000000 Y=0.25000000 Z=0.25000000 MULT= 2 ISPLIT= 2 1: X=0.75000000 Y=0.75000000 Z=0.75000000 Ca NPT= 781 R0=.000050000 RMT= 2.50000 Z: 20.00000 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= 2 ISPLIT= 2 2: X=0.00000000 Y=0.00000000 Z=0.50000000 Be NPT= 781 R0=.000100000 RMT= 2.03 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 -3: X=0.00000000 Y=0.11200000 Z=0.17700000 MULT=24 ISPLIT= 8 -3: X=0.00000000 Y=0.88800000 Z=0.82300000 -3: X=0.88800000 Y=0.00000000 Z=0.67700000 -3: X=0.11200000 Y=0.00000000 Z=0.32300000 -3: X=0.17700000 Y=0.00000000 Z=0.11200000 -3: X=0.82300000 Y=0.00000000 Z=0.88800000 -3: X=0.00000000 Y=0.88800000 Z=0.17700000 -3: X=0.00000000 Y=0.11200000 Z=0.82300000 -3: X=0.00000000 Y=0.17700000 Z=0.61200000 -3: X=0.00000000 Y=0.82300000 Z=0.38800000 -3: X=0.11200000 Y=0.00000000 Z=0.67700000 -3: X=0.88800000 Y=0.00000000 Z=0.32300000 -3: X=0.82300000 Y=0.00000000 Z=0.11200000 -3: X=0.17700000 Y=0.00000000 Z=0.88800000 -3: X=0.00000000 Y=0.82300000 Z=0.61200000 -3: X=0.00000000 Y=0.17700000 Z=0.38800000 -3: X=0.17700000 Y=0.88800000 Z=0.50000000 -3: X=0.82300000 Y=0.11200000 Z=0.50000000 -3: X=0.11200000 Y=0.17700000 Z=0.00000000 -3: X=0.88800000 Y=0.82300000 Z=0.00000000 -3: X=0.17700000 Y=0.11200000 Z=0.50000000 -3: X=0.82300000 Y=0.88800000 Z=0.50000000 -3: X=0.88800000 Y=0.17700000 Z=0.00000000 -3: X=0.11200000 Y=0.82300000 Z=0.00000000 Be NPT= 781 R0=.000100000 RMT= 2.03 Z: 4.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000