P LATTICE,NONEQUIV.ATOMS 3 129 P4/nmm MODE OF CALC=RELA unit=bohr 6.835139 6.835139 11.398828 90.000000 90.000000 90.000000 ATOM -1: X=0.25000000 Y=0.25000000 Z=0.65900000 MULT= 2 ISPLIT=-2 -1: X=0.75000000 Y=0.75000000 Z=0.34100000 Li NPT= 781 R0=.000100000 RMT= 2.37 Z: 3.00000 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 Be NPT= 781 R0=.000100000 RMT= 2.05 Z: 4.00000 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=0.21900000 MULT= 2 ISPLIT=-2 -3: X=0.75000000 Y=0.75000000 Z=0.78100000 P NPT= 781 R0=.000100000 RMT= 2.16 Z: 15.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000