B LATTICE,NONEQUIV.ATOMS 3 72 Ibam MODE OF CALC=RELA unit=bohr 14.101136 26.696161 11.708743 90.000000 90.000000 90.000000 ATOM -1: X=0.16360000 Y=0.35110000 Z=0.00000000 MULT= 4 ISPLIT= 8 -1: X=0.83640000 Y=0.64890000 Z=0.00000000 -1: X=0.83640000 Y=0.35110000 Z=0.50000000 -1: X=0.16360000 Y=0.64890000 Z=0.50000000 Cs NPT= 781 R0=.000010000 RMT= 2.50000 Z: 55.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.00000000 Y=0.00000000 Z=0.25000000 MULT= 2 ISPLIT= 8 -2: X=0.00000000 Y=0.00000000 Z=0.75000000 Si NPT= 781 R0=.000100000 RMT= 2.09 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 -3: X=0.15200000 Y=0.08730000 Z=0.00000000 MULT= 4 ISPLIT= 8 -3: X=0.84800000 Y=0.91270000 Z=0.00000000 -3: X=0.84800000 Y=0.08730000 Z=0.50000000 -3: X=0.15200000 Y=0.91270000 Z=0.50000000 P NPT= 781 R0=.000100000 RMT= 2.20 Z: 15.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000