R LATTICE,NONEQUIV.ATOMS 3 148 R-3 MODE OF CALC=RELA unit=bohr 13.729050 13.729050 40.213937 90.000000 90.000000120.000000 ATOM -1: X=0.33349000 Y=0.33349000 Z=0.33349000 MULT= 2 ISPLIT= 4 -1: X=0.66651000 Y=0.66651000 Z=0.66651000 Bi NPT= 781 R0=.000005000 RMT= 2.50000 Z: 83.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.09498000 Y=0.41975000 Z=0.76622000 MULT= 6 ISPLIT= 8 -2: X=0.90502000 Y=0.58025000 Z=0.23378000 -2: X=0.41975000 Y=0.76622000 Z=0.09498000 -2: X=0.58025000 Y=0.23378000 Z=0.90502000 -2: X=0.76622000 Y=0.09498000 Z=0.41975000 -2: X=0.23378000 Y=0.90502000 Z=0.58025000 Te NPT= 781 R0=.000010000 RMT= 2.50000 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.05417000 Y=0.05417000 Z=0.05417000 MULT= 2 ISPLIT= 4 -3: X=0.94583000 Y=0.94583000 Z=0.94583000 Si NPT= 781 R0=.000100000 RMT= 2.01 Z: 14.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000