F LATTICE,NONEQUIV.ATOMS 6 225 Fm-3m MODE OF CALC=RELA unit=bohr 32.629901 32.629901 32.629901 90.000000 90.000000 90.000000 ATOM -1: X=0.19425000 Y=0.19425000 Z=0.19425000 MULT= 8 ISPLIT= 4 -1: X=0.80575000 Y=0.80575000 Z=0.80575000 -1: X=0.80575000 Y=0.19425000 Z=0.19425000 -1: X=0.19425000 Y=0.80575000 Z=0.80575000 -1: X=0.80575000 Y=0.80575000 Z=0.19425000 -1: X=0.19425000 Y=0.19425000 Z=0.80575000 -1: X=0.19425000 Y=0.80575000 Z=0.19425000 -1: X=0.80575000 Y=0.19425000 Z=0.80575000 Al NPT= 781 R0=.000100000 RMT= 2.50000 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 -2: X=0.28476000 Y=0.00000000 Z=0.00000000 MULT= 6 ISPLIT=-2 -2: X=0.71524000 Y=0.00000000 Z=0.00000000 -2: X=0.00000000 Y=0.28476000 Z=0.00000000 -2: X=0.00000000 Y=0.71524000 Z=0.00000000 -2: X=0.00000000 Y=0.00000000 Z=0.28476000 -2: X=0.00000000 Y=0.00000000 Z=0.71524000 Sn NPT= 781 R0=.000010000 RMT= 2.50000 Z: 50.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 0.0000000 1.0000000 0.0000000 -1.0000000 0.0000000 0.0000000 ATOM 3: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 2 Sr NPT= 781 R0=.000010000 RMT= 2.50000 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 4: X=0.50000000 Y=0.50000000 Z=0.50000000 MULT= 1 ISPLIT= 2 Sr NPT= 781 R0=.000010000 RMT= 2.50000 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 -5: X=0.37128000 Y=0.37128000 Z=0.37128000 MULT= 8 ISPLIT= 4 -5: X=0.62872000 Y=0.62872000 Z=0.62872000 -5: X=0.62872000 Y=0.37128000 Z=0.37128000 -5: X=0.37128000 Y=0.62872000 Z=0.62872000 -5: X=0.62872000 Y=0.62872000 Z=0.37128000 -5: X=0.37128000 Y=0.37128000 Z=0.62872000 -5: X=0.37128000 Y=0.62872000 Z=0.37128000 -5: X=0.62872000 Y=0.37128000 Z=0.62872000 Sr NPT= 781 R0=.000010000 RMT= 2.50000 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 -6: X=0.00000000 Y=0.16000000 Z=0.16000000 MULT=12 ISPLIT= 8 -6: X=0.00000000 Y=0.84000000 Z=0.84000000 -6: X=0.84000000 Y=0.00000000 Z=0.16000000 -6: X=0.16000000 Y=0.00000000 Z=0.84000000 -6: X=0.16000000 Y=0.00000000 Z=0.16000000 -6: X=0.84000000 Y=0.00000000 Z=0.84000000 -6: X=0.00000000 Y=0.84000000 Z=0.16000000 -6: X=0.00000000 Y=0.16000000 Z=0.84000000 -6: X=0.16000000 Y=0.84000000 Z=0.00000000 -6: X=0.84000000 Y=0.16000000 Z=0.00000000 -6: X=0.16000000 Y=0.16000000 Z=0.00000000 -6: X=0.84000000 Y=0.84000000 Z=0.00000000 Sr NPT= 781 R0=.000010000 RMT= 2.50000 Z: 38.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 -0.7071068 0.0000000 0.7071068 0.7071068 0.0000000 0.7071068