B LATTICE,NONEQUIV.ATOMS 3 72 Ibam MODE OF CALC=RELA unit=bohr 13.730750 26.021529 12.073460 90.000000 90.000000 90.000000 ATOM -1: X=0.16200000 Y=0.35459000 Z=0.00000000 MULT= 4 ISPLIT= 8 -1: X=0.83800000 Y=0.64541000 Z=0.00000000 -1: X=0.83800000 Y=0.35459000 Z=0.50000000 -1: X=0.16200000 Y=0.64541000 Z=0.50000000 Rb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 37.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.16120000 Y=0.09592000 Z=0.00000000 MULT= 4 ISPLIT= 8 -2: X=0.83880000 Y=0.90408000 Z=0.00000000 -2: X=0.83880000 Y=0.09592000 Z=0.50000000 -2: X=0.16120000 Y=0.90408000 Z=0.50000000 As NPT= 781 R0=.000050000 RMT= 2.50000 Z: 33.00000 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=0.00000000 Z=0.25000000 MULT= 2 ISPLIT= 8 -3: X=0.00000000 Y=0.00000000 Z=0.75000000 Si NPT= 781 R0=.000100000 RMT= 1.96 Z: 14.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000