B LATTICE,NONEQUIV.ATOMS 4 140 I4/mcm MODE OF CALC=RELA unit=bohr 14.273290 14.273290 25.218395 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT=15 -1: X=0.00000000 Y=0.00000000 Z=0.50000000 Lu NPT= 781 R0=.000010000 RMT= 2.00000 Z: 71.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.15600000 Y=0.65600000 Z=0.14390000 MULT= 8 ISPLIT=15 -2: X=0.84400000 Y=0.34400000 Z=0.85610000 -2: X=0.34400000 Y=0.15600000 Z=0.14390000 -2: X=0.65600000 Y=0.84400000 Z=0.85610000 -2: X=0.84400000 Y=0.34400000 Z=0.14390000 -2: X=0.15600000 Y=0.65600000 Z=0.85610000 -2: X=0.65600000 Y=0.84400000 Z=0.14390000 -2: X=0.34400000 Y=0.15600000 Z=0.85610000 Lu NPT= 781 R0=.000010000 RMT= 2.00000 Z: 71.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.63970000 Y=0.13970000 Z=0.00000000 MULT= 4 ISPLIT=15 -3: X=0.36030000 Y=0.86030000 Z=0.00000000 -3: X=0.86030000 Y=0.63970000 Z=0.00000000 -3: X=0.13970000 Y=0.36030000 Z=0.00000000 Pd NPT= 781 R0=.000010000 RMT= 2.00000 Z: 46.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.00000000 Y=0.00000000 Z=0.25000000 MULT= 2 ISPLIT=15 -4: X=0.00000000 Y=0.00000000 Z=0.75000000 Sb NPT= 781 R0=.000010000 RMT= 2.00000 Z: 51.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000