P LATTICE,NONEQUIV.ATOMS 3 129 P4/nmm MODE OF CALC=RELA unit=bohr 7.796821 7.796821 13.935596 90.000000 90.000000 90.000000 ATOM -1: X=0.25000000 Y=0.25000000 Z=0.63534000 MULT= 2 ISPLIT=-2 -1: X=0.75000000 Y=0.75000000 Z=0.36466000 Na NPT= 781 R0=.000100000 RMT= 2.50000 Z: 11.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.75000000 Y=0.25000000 Z=0.00000000 MULT= 2 ISPLIT=-2 -2: X=0.25000000 Y=0.75000000 Z=0.00000000 Al NPT= 781 R0=.000100000 RMT= 2.50000 Z: 13.00000 LOCAL ROT MATRIX: 0.7071068-0.7071068 0.0000000 0.7071068 0.7071068 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.25000000 Y=0.25000000 Z=0.21075000 MULT= 2 ISPLIT=-2 -3: X=0.75000000 Y=0.75000000 Z=0.78925000 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