B LATTICE,NONEQUIV.ATOMS 2 72 Ibam MODE OF CALC=RELA unit=bohr 10.523885 19.662600 10.474752 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= 1.80 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=0.21420000 Y=0.11501000 Z=0.00000000 MULT= 4 ISPLIT= 8 -2: X=0.78580000 Y=0.88499000 Z=0.00000000 -2: X=0.78580000 Y=0.11501000 Z=0.50000000 -2: X=0.21420000 Y=0.88499000 Z=0.50000000 Br NPT= 781 R0=.000050000 RMT= 2.31 Z: 35.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000