B LATTICE,NONEQUIV.ATOMS 2 220 I-43d MODE OF CALC=RELA unit=bohr 19.088124 19.088124 19.088124 90.000000 90.000000 90.000000 ATOM -1: X=0.37500000 Y=0.00000000 Z=0.25000000 MULT= 6 ISPLIT=-2 -1: X=0.25000000 Y=0.37500000 Z=0.00000000 -1: X=0.62500000 Y=0.50000000 Z=0.25000000 -1: X=0.25000000 Y=0.62500000 Z=0.50000000 -1: X=0.00000000 Y=0.25000000 Z=0.37500000 -1: X=0.00000000 Y=0.75000000 Z=0.12500000 Bi NPT= 781 R0=.000005000 RMT= 2.50000 Z: 83.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -2: X=0.07280000 Y=0.07280000 Z=0.07280000 MULT= 8 ISPLIT= 4 -2: X=0.32280000 Y=0.67720000 Z=0.17720000 -2: X=0.07280000 Y=0.92720000 Z=0.42720000 -2: X=0.92720000 Y=0.42720000 Z=0.07280000 -2: X=0.17720000 Y=0.67720000 Z=0.82280000 -2: X=0.17720000 Y=0.32280000 Z=0.67720000 -2: X=0.92720000 Y=0.57280000 Z=0.42720000 -2: X=0.32280000 Y=0.32280000 Z=0.32280000 Sr NPT= 781 R0=.000010000 RMT= 2.50000 Z: 38.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503