B LATTICE,NONEQUIV.ATOMS 3 72 Ibam MODE OF CALC=RELA unit=bohr 14.307117 27.259299 12.132042 90.000000 90.000000 90.000000 ATOM -1: X=0.16440000 Y=0.35290000 Z=0.00000000 MULT= 4 ISPLIT= 8 -1: X=0.83560000 Y=0.64710000 Z=0.00000000 -1: X=0.83560000 Y=0.35290000 Z=0.50000000 -1: X=0.16440000 Y=0.64710000 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= 1.96 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=0.15420000 Y=0.09100000 Z=0.00000000 MULT= 4 ISPLIT= 8 -3: X=0.84580000 Y=0.90900000 Z=0.00000000 -3: X=0.84580000 Y=0.09100000 Z=0.50000000 -3: X=0.15420000 Y=0.90900000 Z=0.50000000 As NPT= 781 R0=.000050000 RMT= 2.50000 Z: 33.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000