CXZ LATTICE,NONEQUIV.ATOMS 5 15 B2/b MODE OF CALC=RELA unit=bohr 10.289937 10.347384 17.501132 90.000000 90.000000 68.784000 ATOM -1: X=0.00000000 Y=0.25000000 Z=0.08970000 MULT= 2 ISPLIT= 8 -1: X=0.00000000 Y=0.75000000 Z=0.91030000 Pb NPT= 781 R0=.000005000 RMT= 2.21 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=0.25000000 Z=0.42680000 MULT= 2 ISPLIT= 8 -2: X=0.00000000 Y=0.75000000 Z=0.57320000 Li NPT= 781 R0=.000100000 RMT= 1.77 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 -3: X=0.00000000 Y=0.25000000 Z=0.76180000 MULT= 2 ISPLIT= 8 -3: X=0.00000000 Y=0.75000000 Z=0.23820000 Li NPT= 781 R0=.000100000 RMT= 1.77 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 -4: X=0.76190000 Y=0.01350000 Z=0.07930000 MULT= 4 ISPLIT= 8 -4: X=0.23810000 Y=0.98650000 Z=0.92070000 -4: X=0.23810000 Y=0.48650000 Z=0.07930000 -4: X=0.76190000 Y=0.51350000 Z=0.92070000 O NPT= 781 R0=.000100000 RMT= 1.81 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=0.75000000 Y=0.50000000 Z=0.25000000 MULT= 2 ISPLIT= 8 -5: X=0.25000000 Y=0.00000000 Z=0.25000000 O NPT= 781 R0=.000100000 RMT= 1.81 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000