B LATTICE,NONEQUIV.ATOMS 3 206 Ia-3 MODE OF CALC=RELA unit=bohr 15.392197 15.392197 15.392197 90.000000 90.000000 90.000000 ATOM -1: X=0.10350000 Y=0.36350000 Z=0.12580000 MULT=24 ISPLIT= 8 -1: X=0.89650000 Y=0.63650000 Z=0.87420000 -1: X=0.89650000 Y=0.13650000 Z=0.12580000 -1: X=0.10350000 Y=0.86350000 Z=0.87420000 -1: X=0.10350000 Y=0.63650000 Z=0.37420000 -1: X=0.89650000 Y=0.36350000 Z=0.62580000 -1: X=0.12580000 Y=0.10350000 Z=0.36350000 -1: X=0.87420000 Y=0.89650000 Z=0.63650000 -1: X=0.89650000 Y=0.86350000 Z=0.37420000 -1: X=0.10350000 Y=0.13650000 Z=0.62580000 -1: X=0.87420000 Y=0.39650000 Z=0.36350000 -1: X=0.12580000 Y=0.60350000 Z=0.63650000 -1: X=0.12580000 Y=0.89650000 Z=0.13650000 -1: X=0.87420000 Y=0.10350000 Z=0.86350000 -1: X=0.87420000 Y=0.60350000 Z=0.13650000 -1: X=0.12580000 Y=0.39650000 Z=0.86350000 -1: X=0.36350000 Y=0.12580000 Z=0.10350000 -1: X=0.63650000 Y=0.87420000 Z=0.89650000 -1: X=0.63650000 Y=0.37420000 Z=0.10350000 -1: X=0.36350000 Y=0.62580000 Z=0.89650000 -1: X=0.36350000 Y=0.87420000 Z=0.39650000 -1: X=0.63650000 Y=0.12580000 Z=0.60350000 -1: X=0.63650000 Y=0.62580000 Z=0.39650000 -1: X=0.36350000 Y=0.37420000 Z=0.60350000 Be NPT= 781 R0=.000100000 RMT= 1.54 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=0.27150000 Y=0.00000000 Z=0.25000000 MULT=12 ISPLIT= 8 -2: X=0.72850000 Y=0.00000000 Z=0.75000000 -2: X=0.72850000 Y=0.50000000 Z=0.25000000 -2: X=0.27150000 Y=0.50000000 Z=0.75000000 -2: X=0.25000000 Y=0.27150000 Z=0.00000000 -2: X=0.75000000 Y=0.72850000 Z=0.00000000 -2: X=0.75000000 Y=0.22850000 Z=0.00000000 -2: X=0.25000000 Y=0.77150000 Z=0.00000000 -2: X=0.00000000 Y=0.25000000 Z=0.27150000 -2: X=0.00000000 Y=0.75000000 Z=0.72850000 -2: X=0.00000000 Y=0.75000000 Z=0.22850000 -2: X=0.00000000 Y=0.25000000 Z=0.77150000 N NPT= 781 R0=.000100000 RMT= 1.70 Z: 7.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -3: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 4 ISPLIT= 4 -3: X=0.00000000 Y=0.50000000 Z=0.00000000 -3: X=0.00000000 Y=0.00000000 Z=0.50000000 -3: X=0.00000000 Y=0.50000000 Z=0.50000000 N NPT= 781 R0=.000100000 RMT= 1.70 Z: 7.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503