P LATTICE,NONEQUIV.ATOMS 3 61 Pbca MODE OF CALC=RELA unit=bohr 11.563234 11.716302 23.392920 90.000000 90.000000 90.000000 ATOM -1: X=0.02344000 Y=0.18799000 Z=0.11539000 MULT= 8 ISPLIT= 8 -1: X=0.97656000 Y=0.81201000 Z=0.88461000 -1: X=0.52344000 Y=0.18799000 Z=0.38461000 -1: X=0.47656000 Y=0.81201000 Z=0.61539000 -1: X=0.47656000 Y=0.68799000 Z=0.11539000 -1: X=0.52344000 Y=0.31201000 Z=0.88461000 -1: X=0.97656000 Y=0.68799000 Z=0.38461000 -1: X=0.02344000 Y=0.31201000 Z=0.61539000 Pt NPT= 781 R0=.000005000 RMT= 2.50000 Z: 78.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.37130000 Y=0.33270000 Z=0.06120000 MULT= 8 ISPLIT= 8 -2: X=0.62870000 Y=0.66730000 Z=0.93880000 -2: X=0.87130000 Y=0.33270000 Z=0.43880000 -2: X=0.12870000 Y=0.66730000 Z=0.56120000 -2: X=0.12870000 Y=0.83270000 Z=0.06120000 -2: X=0.87130000 Y=0.16730000 Z=0.93880000 -2: X=0.62870000 Y=0.83270000 Z=0.43880000 -2: X=0.37130000 Y=0.16730000 Z=0.56120000 Si NPT= 781 R0=.000100000 RMT= 1.84 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=0.11729000 Y=0.08338000 Z=0.32511000 MULT= 8 ISPLIT= 8 -3: X=0.88271000 Y=0.91662000 Z=0.67489000 -3: X=0.61729000 Y=0.08338000 Z=0.17489000 -3: X=0.38271000 Y=0.91662000 Z=0.82511000 -3: X=0.38271000 Y=0.58338000 Z=0.32511000 -3: X=0.61729000 Y=0.41662000 Z=0.67489000 -3: X=0.88271000 Y=0.58338000 Z=0.17489000 -3: X=0.11729000 Y=0.41662000 Z=0.82511000 Te NPT= 781 R0=.000010000 RMT= 2.45 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000