CXZ LATTICE,NONEQUIV.ATOMS 4 15 B2/b MODE OF CALC=RELA unit=bohr 12.694991 9.152700 19.560555 90.000000 90.000000 48.453000 ATOM -1: X=0.00000000 Y=0.25000000 Z=0.08620000 MULT= 2 ISPLIT=15 -1: X=0.00000000 Y=0.75000000 Z=0.91380000 Li NPT= 781 R0=.000100000 RMT= 2.00000 Z: 3.00000 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=0.25000000 Z=0.63300000 MULT= 2 ISPLIT=15 -2: X=0.00000000 Y=0.75000000 Z=0.36700000 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=0.77790000 Y=0.36230000 Z=0.45650000 MULT= 4 ISPLIT=15 -3: X=0.22210000 Y=0.63770000 Z=0.54350000 -3: X=0.22210000 Y=0.13770000 Z=0.45650000 -3: X=0.77790000 Y=0.86230000 Z=0.54350000 F NPT= 781 R0=.000100000 RMT= 2.00000 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.91220000 Y=0.11200000 Z=0.19380000 MULT= 4 ISPLIT=15 -4: X=0.08780000 Y=0.88800000 Z=0.80620000 -4: X=0.08780000 Y=0.38800000 Z=0.19380000 -4: X=0.91220000 Y=0.61200000 Z=0.80620000 F NPT= 781 R0=.000100000 RMT= 2.00000 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000