CXZ LATTICE,NONEQUIV.ATOMS 4 12 B2/m MODE OF CALC=RELA unit=bohr 19.313001 12.504318 7.625801 90.000000 90.000000 78.640000 ATOM -1: X=0.37980000 Y=0.32300000 Z=0.00000000 MULT= 2 ISPLIT= 8 -1: X=0.62020000 Y=0.67700000 Z=0.00000000 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=0.69420000 Y=0.13420000 Z=0.00000000 MULT= 2 ISPLIT= 8 -2: X=0.30580000 Y=0.86580000 Z=0.00000000 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=0.00000000 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 -4: X=0.90690000 Y=0.64030000 Z=0.00000000 MULT= 2 ISPLIT= 8 -4: X=0.09310000 Y=0.35970000 Z=0.00000000 Si NPT= 781 R0=.000100000 RMT= 2.24 Z: 14.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000