H LATTICE,NONEQUIV.ATOMS 4 176 P63/m MODE OF CALC=RELA unit=bohr 12.933853 12.933853 17.787047 90.000000 90.000000120.000000 ATOM -1: X=0.33333333 Y=0.66666667 Z=0.02539000 MULT= 4 ISPLIT= 4 -1: X=0.66666667 Y=0.33333333 Z=0.97461000 -1: X=0.66666666 Y=0.33333333 Z=0.52539000 -1: X=0.33333334 Y=0.66666667 Z=0.47461000 Bi NPT= 781 R0=.000005000 RMT= 2.20 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=0.27500000 Y=0.06600000 Z=0.25000000 MULT= 6 ISPLIT= 8 -2: X=0.72500000 Y=0.93400000 Z=0.75000000 -2: X=0.20900000 Y=0.27500000 Z=0.75000000 -2: X=0.79100000 Y=0.72500000 Z=0.25000000 -2: X=0.93400000 Y=0.20900000 Z=0.25000000 -2: X=0.06600000 Y=0.79100000 Z=0.75000000 Si NPT= 781 R0=.000100000 RMT= 1.40 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=0.18760000 Y=0.24620000 Z=0.25000000 MULT= 6 ISPLIT= 8 -3: X=0.81240000 Y=0.75380000 Z=0.75000000 -3: X=0.94140000 Y=0.18760000 Z=0.75000000 -3: X=0.05860000 Y=0.81240000 Z=0.25000000 -3: X=0.75380000 Y=0.94140000 Z=0.25000000 -3: X=0.24620000 Y=0.05860000 Z=0.75000000 O NPT= 781 R0=.000100000 RMT= 1.63 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.42110000 Y=0.08410000 Z=0.11120000 MULT=12 ISPLIT= 8 -4: X=0.57890000 Y=0.91590000 Z=0.88880000 -4: X=0.33700000 Y=0.42110000 Z=0.61120000 -4: X=0.66300000 Y=0.57890000 Z=0.38880000 -4: X=0.91590000 Y=0.33700000 Z=0.11120000 -4: X=0.08410000 Y=0.66300000 Z=0.88880000 -4: X=0.57890000 Y=0.91590000 Z=0.61120000 -4: X=0.42110000 Y=0.08410000 Z=0.38880000 -4: X=0.66300000 Y=0.57890000 Z=0.11120000 -4: X=0.33700000 Y=0.42110000 Z=0.88880000 -4: X=0.08410000 Y=0.66300000 Z=0.61120000 -4: X=0.91590000 Y=0.33700000 Z=0.38880000 O NPT= 781 R0=.000100000 RMT= 1.63 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000