CXZ LATTICE,NONEQUIV.ATOMS 4 15 B2/b MODE OF CALC=RELA unit=bohr 13.078795 9.493039 20.422270 90.000000 90.000000 49.060000 ATOM -1: X=0.00000000 Y=0.25000000 Z=0.63000000 MULT= 2 ISPLIT=15 -1: X=0.00000000 Y=0.75000000 Z=0.37000000 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=0.00000000 Y=0.25000000 Z=0.10290000 MULT= 2 ISPLIT=15 -2: X=0.00000000 Y=0.75000000 Z=0.89710000 Ta NPT= 781 R0=.000005000 RMT= 2.00000 Z: 73.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.84300000 Y=0.16100000 Z=0.21300000 MULT= 4 ISPLIT=15 -3: X=0.15700000 Y=0.83900000 Z=0.78700000 -3: X=0.15700000 Y=0.33900000 Z=0.21300000 -3: X=0.84300000 Y=0.66100000 Z=0.78700000 O NPT= 781 R0=.000100000 RMT= 2.00000 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.74200000 Y=0.28700000 Z=0.46500000 MULT= 4 ISPLIT=15 -4: X=0.25800000 Y=0.71300000 Z=0.53500000 -4: X=0.25800000 Y=0.21300000 Z=0.46500000 -4: X=0.74200000 Y=0.78700000 Z=0.53500000 O NPT= 781 R0=.000100000 RMT= 2.00000 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000