CXZ LATTICE,NONEQUIV.ATOMS 5 15 B2/b MODE OF CALC=RELA unit=bohr 24.727633 14.215465 10.784856 90.000000 90.000000 56.228000 ATOM -1: X=0.83917000 Y=0.00217000 Z=0.49496000 MULT= 4 ISPLIT= 8 -1: X=0.16083000 Y=0.99783000 Z=0.50504000 -1: X=0.16083000 Y=0.49783000 Z=0.49496000 -1: X=0.83917000 Y=0.50217000 Z=0.50504000 Pb NPT= 781 R0=.000005000 RMT= 2.44 Z: 82.00000 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= 2 ISPLIT= 8 -2: X=0.00000000 Y=0.50000000 Z=0.00000000 Te NPT= 781 R0=.000010000 RMT= 1.92 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.83599000 Y=0.12840000 Z=0.11500000 MULT= 4 ISPLIT= 8 -3: X=0.16401000 Y=0.87160000 Z=0.88500000 -3: X=0.16401000 Y=0.37160000 Z=0.11500000 -3: X=0.83599000 Y=0.62840000 Z=0.88500000 O NPT= 781 R0=.000100000 RMT= 1.65 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=0.44210000 Y=0.13090000 Z=0.20200000 MULT= 4 ISPLIT= 8 -4: X=0.55790000 Y=0.86910000 Z=0.79800000 -4: X=0.55790000 Y=0.36910000 Z=0.20200000 -4: X=0.44210000 Y=0.63090000 Z=0.79800000 O NPT= 781 R0=.000100000 RMT= 1.65 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 -5: X=0.00000000 Y=0.25000000 Z=0.12510000 MULT= 2 ISPLIT= 8 -5: X=0.00000000 Y=0.75000000 Z=0.87490000 O NPT= 781 R0=.000100000 RMT= 1.65 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000