F LATTICE,NONEQUIV.ATOMS 3 227 Fd-3m MODE OF CALC=RELA unit=bohr 15.844220 15.844220 15.844220 90.000000 90.000000 90.000000 ATOM 1: X=0.37500000 Y=0.37500000 Z=0.37500000 MULT= 2 ISPLIT= 2 1: X=0.62500000 Y=0.62500000 Z=0.62500000 Cd NPT= 781 R0=.000010000 RMT= 2.12 Z: 48.00000 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= 4 ISPLIT= 4 -2: X=0.00000000 Y=0.25000000 Z=0.25000000 -2: X=0.25000000 Y=0.25000000 Z=0.00000000 -2: X=0.25000000 Y=0.00000000 Z=0.25000000 Al NPT= 781 R0=.000100000 RMT= 1.83 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 -3: X=0.23030000 Y=0.23030000 Z=0.23030000 MULT= 8 ISPLIT= 4 -3: X=0.76970000 Y=0.76970000 Z=0.76970000 -3: X=0.76970000 Y=0.48030000 Z=0.48030000 -3: X=0.23030000 Y=0.01970000 Z=0.01970000 -3: X=0.01970000 Y=0.01970000 Z=0.23030000 -3: X=0.48030000 Y=0.48030000 Z=0.76970000 -3: X=0.48030000 Y=0.76970000 Z=0.48030000 -3: X=0.01970000 Y=0.23030000 Z=0.01970000 O NPT= 781 R0=.000100000 RMT= 1.83 Z: 8.00000 LOCAL ROT MATRIX: 0.4082483-0.7071068 0.5773503 0.4082483 0.7071068 0.5773503 -0.8164966 0.0000000 0.5773503