F LATTICE,NONEQUIV.ATOMS 7 227 Fd-3m MODE OF CALC=RELA unit=bohr 31.031004 31.031004 31.031004 90.000000 90.000000 90.000000 ATOM -1: X=0.21040000 Y=0.21040000 Z=0.21040000 MULT= 8 ISPLIT= 4 -1: X=0.78960000 Y=0.78960000 Z=0.78960000 -1: X=0.78960000 Y=0.46040000 Z=0.46040000 -1: X=0.21040000 Y=0.03960000 Z=0.03960000 -1: X=0.03960000 Y=0.03960000 Z=0.21040000 -1: X=0.46040000 Y=0.46040000 Z=0.78960000 -1: X=0.46040000 Y=0.78960000 Z=0.46040000 -1: X=0.03960000 Y=0.21040000 Z=0.03960000 Sr NPT= 781 R0=.000010000 RMT= 2.22 Z: 38.00000 LOCAL ROT MATRIX: 0.4082483-0.7071068 0.5773503 0.4082483 0.7071068 0.5773503 -0.8164966 0.0000000 0.5773503 ATOM -2: X=0.43040000 Y=0.12500000 Z=0.12500000 MULT=12 ISPLIT= 8 -2: X=0.56960000 Y=0.87500000 Z=0.87500000 -2: X=0.87500000 Y=0.68040000 Z=0.37500000 -2: X=0.12500000 Y=0.81960000 Z=0.12500000 -2: X=0.12500000 Y=0.43040000 Z=0.12500000 -2: X=0.87500000 Y=0.56960000 Z=0.87500000 -2: X=0.81960000 Y=0.12500000 Z=0.12500000 -2: X=0.68040000 Y=0.37500000 Z=0.87500000 -2: X=0.37500000 Y=0.87500000 Z=0.68040000 -2: X=0.12500000 Y=0.12500000 Z=0.81960000 -2: X=0.12500000 Y=0.12500000 Z=0.43040000 -2: X=0.87500000 Y=0.87500000 Z=0.56960000 Sr NPT= 781 R0=.000010000 RMT= 2.22 Z: 38.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 0.7071068 0.7071068 0.0000000 -0.7071068 0.7071068 0.0000000 ATOM -3: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 4 ISPLIT= 4 -3: X=0.00000000 Y=0.25000000 Z=0.25000000 -3: X=0.25000000 Y=0.25000000 Z=0.00000000 -3: X=0.25000000 Y=0.00000000 Z=0.25000000 Al NPT= 781 R0=.000100000 RMT= 1.63 Z: 13.00000 LOCAL ROT MATRIX: 0.4082483-0.7071068 0.5773503 0.4082483 0.7071068 0.5773503 -0.8164966 0.0000000 0.5773503 ATOM 4: X=0.37500000 Y=0.37500000 Z=0.37500000 MULT= 2 ISPLIT= 2 4: X=0.62500000 Y=0.62500000 Z=0.62500000 Cl NPT= 781 R0=.000100000 RMT= 2.50000 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.02180000 Y=0.02180000 Z=0.35730000 MULT=24 ISPLIT= 8 -5: X=0.97820000 Y=0.97820000 Z=0.64270000 -5: X=0.97820000 Y=0.27180000 Z=0.60730000 -5: X=0.02180000 Y=0.22820000 Z=0.89270000 -5: X=0.35730000 Y=0.02180000 Z=0.02180000 -5: X=0.64270000 Y=0.97820000 Z=0.97820000 -5: X=0.22820000 Y=0.22820000 Z=0.35730000 -5: X=0.27180000 Y=0.27180000 Z=0.64270000 -5: X=0.97820000 Y=0.60730000 Z=0.27180000 -5: X=0.02180000 Y=0.89270000 Z=0.22820000 -5: X=0.27180000 Y=0.97820000 Z=0.60730000 -5: X=0.22820000 Y=0.02180000 Z=0.89270000 -5: X=0.89270000 Y=0.22820000 Z=0.02180000 -5: X=0.60730000 Y=0.27180000 Z=0.97820000 -5: X=0.27180000 Y=0.64270000 Z=0.27180000 -5: X=0.22820000 Y=0.35730000 Z=0.22820000 -5: X=0.35730000 Y=0.22820000 Z=0.22820000 -5: X=0.64270000 Y=0.27180000 Z=0.27180000 -5: X=0.27180000 Y=0.60730000 Z=0.97820000 -5: X=0.22820000 Y=0.89270000 Z=0.02180000 -5: X=0.89270000 Y=0.02180000 Z=0.22820000 -5: X=0.60730000 Y=0.97820000 Z=0.27180000 -5: X=0.97820000 Y=0.64270000 Z=0.97820000 -5: X=0.02180000 Y=0.35730000 Z=0.02180000 F NPT= 781 R0=.000100000 RMT= 1.71 Z: 9.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068-0.7071068 0.0000000-0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000 ATOM -6: X=0.32200000 Y=0.32200000 Z=0.03740000 MULT=24 ISPLIT= 8 -6: X=0.67800000 Y=0.67800000 Z=0.96260000 -6: X=0.67800000 Y=0.57200000 Z=0.28740000 -6: X=0.32200000 Y=0.92800000 Z=0.21260000 -6: X=0.03740000 Y=0.32200000 Z=0.32200000 -6: X=0.96260000 Y=0.67800000 Z=0.67800000 -6: X=0.92800000 Y=0.92800000 Z=0.03740000 -6: X=0.57200000 Y=0.57200000 Z=0.96260000 -6: X=0.67800000 Y=0.28740000 Z=0.57200000 -6: X=0.32200000 Y=0.21260000 Z=0.92800000 -6: X=0.57200000 Y=0.67800000 Z=0.28740000 -6: X=0.92800000 Y=0.32200000 Z=0.21260000 -6: X=0.21260000 Y=0.92800000 Z=0.32200000 -6: X=0.28740000 Y=0.57200000 Z=0.67800000 -6: X=0.57200000 Y=0.96260000 Z=0.57200000 -6: X=0.92800000 Y=0.03740000 Z=0.92800000 -6: X=0.03740000 Y=0.92800000 Z=0.92800000 -6: X=0.96260000 Y=0.57200000 Z=0.57200000 -6: X=0.57200000 Y=0.28740000 Z=0.67800000 -6: X=0.92800000 Y=0.21260000 Z=0.32200000 -6: X=0.21260000 Y=0.32200000 Z=0.92800000 -6: X=0.28740000 Y=0.67800000 Z=0.57200000 -6: X=0.67800000 Y=0.96260000 Z=0.67800000 -6: X=0.32200000 Y=0.03740000 Z=0.32200000 F NPT= 781 R0=.000100000 RMT= 1.71 Z: 9.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068-0.7071068 0.0000000-0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000 ATOM 7: X=0.12500000 Y=0.12500000 Z=0.12500000 MULT= 2 ISPLIT= 2 7: X=0.87500000 Y=0.87500000 Z=0.87500000 F NPT= 781 R0=.000100000 RMT= 1.71 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000