B LATTICE,NONEQUIV.ATOMS 3 71 Immm MODE OF CALC=RELA unit=bohr 7.653391 10.862146 16.370697 90.000000 90.000000 90.000000 ATOM -1: X=0.50000000 Y=0.00000000 Z=0.28855000 MULT= 2 ISPLIT= 8 -1: X=0.50000000 Y=0.00000000 Z=0.71145000 Y NPT= 781 R0=.000010000 RMT= 2.50000 Z: 39.00000 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= 1 ISPLIT= 8 Al NPT= 781 R0=.000100000 RMT= 2.50000 Z: 13.00000 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=0.21020000 Z=0.50000000 MULT= 2 ISPLIT= 8 -3: X=0.00000000 Y=0.78980000 Z=0.50000000 Si NPT= 781 R0=.000100000 RMT= 2.27 Z: 14.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000