B LATTICE,NONEQUIV.ATOMS 3 140 I4/mcm MODE OF CALC=RELA unit=bohr 10.622718 10.622718 14.269700 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.25000000 MULT= 2 ISPLIT=-2 -1: X=0.00000000 Y=0.00000000 Z=0.75000000 Sr NPT= 781 R0=.000010000 RMT= 2.50000 Z: 38.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.12800000 Y=0.62800000 Z=0.00000000 MULT= 4 ISPLIT= 8 -2: X=0.87200000 Y=0.37200000 Z=0.00000000 -2: X=0.37200000 Y=0.12800000 Z=0.00000000 -2: X=0.62800000 Y=0.87200000 Z=0.00000000 Be NPT= 781 R0=.000100000 RMT= 1.45 Z: 4.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068 0.7071068 0.0000000 0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000 ATOM -3: X=0.66700000 Y=0.16700000 Z=0.00000000 MULT= 4 ISPLIT= 8 -3: X=0.33300000 Y=0.83300000 Z=0.00000000 -3: X=0.83300000 Y=0.66700000 Z=0.00000000 -3: X=0.16700000 Y=0.33300000 Z=0.00000000 N NPT= 781 R0=.000100000 RMT= 1.61 Z: 7.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068 0.7071068 0.0000000 0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000