B LATTICE,NONEQUIV.ATOMS 2 72 Ibam MODE OF CALC=RELA unit=bohr 9.987203 18.532544 9.877599 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.25000000 MULT= 2 ISPLIT= 8 -1: X=0.00000000 Y=0.00000000 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 -2: X=0.20700000 Y=0.11171000 Z=0.00000000 MULT= 4 ISPLIT= 8 -2: X=0.79300000 Y=0.88829000 Z=0.00000000 -2: X=0.79300000 Y=0.11171000 Z=0.50000000 -2: X=0.20700000 Y=0.88829000 Z=0.50000000 Cl NPT= 781 R0=.000100000 RMT= 2.05 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000