B LATTICE,NONEQUIV.ATOMS 2 72 Ibam MODE OF CALC=RELA unit=bohr 11.385600 21.384141 11.404497 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= 1.93 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=0.22131000 Y=0.11811000 Z=0.00000000 MULT= 4 ISPLIT= 8 -2: X=0.77869000 Y=0.88189000 Z=0.00000000 -2: X=0.77869000 Y=0.11811000 Z=0.50000000 -2: X=0.22131000 Y=0.88189000 Z=0.50000000 I NPT= 781 R0=.000010000 RMT= 2.50000 Z: 53.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000