F LATTICE,NONEQUIV.ATOMS 6 225 Fm-3m MODE OF CALC=RELA unit=bohr 29.521302 29.521302 29.521302 90.000000 90.000000 90.000000 ATOM -1: X=0.32010000 Y=0.32010000 Z=0.32010000 MULT= 8 ISPLIT= 4 -1: X=0.67990000 Y=0.67990000 Z=0.67990000 -1: X=0.67990000 Y=0.32010000 Z=0.32010000 -1: X=0.32010000 Y=0.67990000 Z=0.67990000 -1: X=0.67990000 Y=0.67990000 Z=0.32010000 -1: X=0.32010000 Y=0.32010000 Z=0.67990000 -1: X=0.32010000 Y=0.67990000 Z=0.32010000 -1: X=0.67990000 Y=0.32010000 Z=0.67990000 In NPT= 781 R0=.000010000 RMT= 2.50000 Z: 49.00000 LOCAL ROT MATRIX: 0.4082483-0.7071068 0.5773503 0.4082483 0.7071068 0.5773503 -0.8164966 0.0000000 0.5773503 ATOM 2: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 2 Sr NPT= 781 R0=.000010000 RMT= 2.46 Z: 38.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.33080000 Y=0.00000000 Z=0.00000000 MULT= 6 ISPLIT=-2 -3: X=0.66920000 Y=0.00000000 Z=0.00000000 -3: X=0.00000000 Y=0.33080000 Z=0.00000000 -3: X=0.00000000 Y=0.66920000 Z=0.00000000 -3: X=0.00000000 Y=0.00000000 Z=0.33080000 -3: X=0.00000000 Y=0.00000000 Z=0.66920000 Sr NPT= 781 R0=.000010000 RMT= 2.46 Z: 38.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 0.0000000 1.0000000 0.0000000 -1.0000000 0.0000000 0.0000000 ATOM -4: X=0.00000000 Y=0.16430000 Z=0.16430000 MULT=12 ISPLIT= 8 -4: X=0.00000000 Y=0.83570000 Z=0.83570000 -4: X=0.83570000 Y=0.00000000 Z=0.16430000 -4: X=0.16430000 Y=0.00000000 Z=0.83570000 -4: X=0.16430000 Y=0.00000000 Z=0.16430000 -4: X=0.83570000 Y=0.00000000 Z=0.83570000 -4: X=0.00000000 Y=0.83570000 Z=0.16430000 -4: X=0.00000000 Y=0.16430000 Z=0.83570000 -4: X=0.16430000 Y=0.83570000 Z=0.00000000 -4: X=0.83570000 Y=0.16430000 Z=0.00000000 -4: X=0.16430000 Y=0.16430000 Z=0.00000000 -4: X=0.83570000 Y=0.83570000 Z=0.00000000 Sr NPT= 781 R0=.000010000 RMT= 2.46 Z: 38.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 -0.7071068 0.0000000 0.7071068 0.7071068 0.0000000 0.7071068 ATOM 5: X=0.50000000 Y=0.50000000 Z=0.50000000 MULT= 1 ISPLIT= 2 N NPT= 781 R0=.000100000 RMT= 2.34 Z: 7.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.16700000 Y=0.00000000 Z=0.00000000 MULT= 6 ISPLIT=-2 -6: X=0.83300000 Y=0.00000000 Z=0.00000000 -6: X=0.00000000 Y=0.16700000 Z=0.00000000 -6: X=0.00000000 Y=0.83300000 Z=0.00000000 -6: X=0.00000000 Y=0.00000000 Z=0.16700000 -6: X=0.00000000 Y=0.00000000 Z=0.83300000 N NPT= 781 R0=.000100000 RMT= 2.34 Z: 7.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 0.0000000 1.0000000 0.0000000 -1.0000000 0.0000000 0.0000000