B LATTICE,NONEQUIV.ATOMS 4 74 Imma MODE OF CALC=RELA unit=bohr 11.392214 16.083459 11.461567 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.25000000 Z=0.50280000 MULT= 2 ISPLIT= 8 -1: X=0.00000000 Y=0.75000000 Z=0.49720000 Ba NPT= 781 R0=.000010000 RMT= 2.50000 Z: 56.00000 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 Pb NPT= 781 R0=.000005000 RMT= 2.22 Z: 82.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -3: X=0.00000000 Y=0.25000000 Z=0.05320000 MULT= 2 ISPLIT= 8 -3: X=0.00000000 Y=0.75000000 Z=0.94680000 O NPT= 781 R0=.000100000 RMT= 1.82 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=0.25000000 Y=0.52930000 Z=0.25000000 MULT= 4 ISPLIT= 8 -4: X=0.75000000 Y=0.47070000 Z=0.75000000 -4: X=0.25000000 Y=0.02930000 Z=0.75000000 -4: X=0.75000000 Y=0.97070000 Z=0.25000000 O NPT= 781 R0=.000100000 RMT= 1.82 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000