B LATTICE,NONEQUIV.ATOMS 4 140 I4/mcm MODE OF CALC=RELA unit=bohr 15.285995 15.285995 29.731061 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT=-2 -1: X=0.00000000 Y=0.00000000 Z=0.50000000 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=0.17815000 Y=0.67815000 Z=0.14162000 MULT= 8 ISPLIT= 8 -2: X=0.82185000 Y=0.32185000 Z=0.85838000 -2: X=0.32185000 Y=0.17815000 Z=0.14162000 -2: X=0.67815000 Y=0.82185000 Z=0.85838000 -2: X=0.82185000 Y=0.32185000 Z=0.14162000 -2: X=0.17815000 Y=0.67815000 Z=0.85838000 -2: X=0.67815000 Y=0.82185000 Z=0.14162000 -2: X=0.32185000 Y=0.17815000 Z=0.85838000 Sr NPT= 781 R0=.000010000 RMT= 2.50000 Z: 38.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068-0.7071068 0.0000000-0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000 ATOM -3: X=0.00000000 Y=0.00000000 Z=0.25000000 MULT= 2 ISPLIT=-2 -3: X=0.00000000 Y=0.00000000 Z=0.75000000 Si NPT= 781 R0=.000100000 RMT= 2.32 Z: 14.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.60812000 Y=0.10812000 Z=0.00000000 MULT= 4 ISPLIT= 8 -4: X=0.39188000 Y=0.89188000 Z=0.00000000 -4: X=0.89188000 Y=0.60812000 Z=0.00000000 -4: X=0.10812000 Y=0.39188000 Z=0.00000000 Si NPT= 781 R0=.000100000 RMT= 2.32 Z: 14.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068 0.7071068 0.0000000 0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000