P LATTICE,NONEQUIV.ATOMS 6 55 Pbam MODE OF CALC=RELA unit=bohr 19.596460 27.457721 6.871044 90.000000 90.000000 90.000000 ATOM -1: X=0.42000000 Y=0.13700000 Z=0.50000000 MULT= 4 ISPLIT= 8 -1: X=0.58000000 Y=0.86300000 Z=0.50000000 -1: X=0.08000000 Y=0.63700000 Z=0.50000000 -1: X=0.92000000 Y=0.36300000 Z=0.50000000 Si NPT= 781 R0=.000100000 RMT= 1.97 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 -2: X=0.20300000 Y=0.26700000 Z=0.00000000 MULT= 4 ISPLIT= 8 -2: X=0.79700000 Y=0.73300000 Z=0.00000000 -2: X=0.29700000 Y=0.76700000 Z=0.00000000 -2: X=0.70300000 Y=0.23300000 Z=0.00000000 Si NPT= 781 R0=.000100000 RMT= 1.97 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=0.35300000 Y=0.29500000 Z=0.50000000 MULT= 4 ISPLIT= 8 -3: X=0.64700000 Y=0.70500000 Z=0.50000000 -3: X=0.14700000 Y=0.79500000 Z=0.50000000 -3: X=0.85300000 Y=0.20500000 Z=0.50000000 As NPT= 781 R0=.000050000 RMT= 2.32 Z: 33.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.22600000 Y=0.03800000 Z=0.50000000 MULT= 4 ISPLIT= 8 -4: X=0.77400000 Y=0.96200000 Z=0.50000000 -4: X=0.27400000 Y=0.53800000 Z=0.50000000 -4: X=0.72600000 Y=0.46200000 Z=0.50000000 As NPT= 781 R0=.000050000 RMT= 2.32 Z: 33.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.10200000 Y=0.11200000 Z=0.00000000 MULT= 4 ISPLIT= 8 -5: X=0.89800000 Y=0.88800000 Z=0.00000000 -5: X=0.39800000 Y=0.61200000 Z=0.00000000 -5: X=0.60200000 Y=0.38800000 Z=0.00000000 As NPT= 781 R0=.000050000 RMT= 2.32 Z: 33.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.06200000 Y=0.40200000 Z=0.00000000 MULT= 4 ISPLIT= 8 -6: X=0.93800000 Y=0.59800000 Z=0.00000000 -6: X=0.43800000 Y=0.90200000 Z=0.00000000 -6: X=0.56200000 Y=0.09800000 Z=0.00000000 As NPT= 781 R0=.000050000 RMT= 2.32 Z: 33.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000