P LATTICE,NONEQUIV.ATOMS 3 11 P21/m MODE OF CALC=RELA unit=bohr 10.670150 7.004459 5.674470 90.000000 90.000000 98.522000 ATOM -1: X=0.65988000 Y=0.27398000 Z=0.25000000 MULT= 2 ISPLIT= 8 -1: X=0.34012000 Y=0.72602000 Z=0.75000000 Li NPT= 781 R0=.000100000 RMT= 2.07 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=0.11235000 Y=0.14749000 Z=0.25000000 MULT= 2 ISPLIT= 8 -2: X=0.88765000 Y=0.85251000 Z=0.75000000 Be NPT= 781 R0=.000100000 RMT= 1.76 Z: 4.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.02662000 Y=0.61824000 Z=0.25000000 MULT= 2 ISPLIT= 8 -3: X=0.97338000 Y=0.38176000 Z=0.75000000 B NPT= 781 R0=.000100000 RMT= 1.64 Z: 5.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000