B LATTICE,NONEQUIV.ATOMS 14 80 I41 MODE OF CALC=RELA unit=bohr 26.819749 26.819749 16.629023 90.000000 90.000000 90.000000 ATOM -1: X=0.09969000 Y=0.22916000 Z=0.00000000 MULT= 4 ISPLIT= 8 -1: X=0.77084000 Y=0.59969000 Z=0.25000000 -1: X=0.90031000 Y=0.77084000 Z=0.00000000 -1: X=0.22916000 Y=0.40031000 Z=0.25000000 Bi NPT= 781 R0=.000005000 RMT= 2.13 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=0.59833000 Y=0.22113000 Z=0.24116000 MULT= 4 ISPLIT= 8 -2: X=0.77887000 Y=0.09833000 Z=0.49116000 -2: X=0.40167000 Y=0.77887000 Z=0.24116000 -2: X=0.22113000 Y=0.90167000 Z=0.49116000 Bi NPT= 781 R0=.000005000 RMT= 2.13 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 -3: X=0.35330000 Y=0.19936000 Z=0.11926000 MULT= 4 ISPLIT= 8 -3: X=0.80064000 Y=0.85330000 Z=0.36926000 -3: X=0.64670000 Y=0.80064000 Z=0.11926000 -3: X=0.19936000 Y=0.14670000 Z=0.36926000 Ag NPT= 781 R0=.000010000 RMT= 2.11 Z: 47.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.41137000 Y=0.05389000 Z=0.35476000 MULT= 4 ISPLIT= 8 -4: X=0.94611000 Y=0.91137000 Z=0.60476000 -4: X=0.58863000 Y=0.94611000 Z=0.35476000 -4: X=0.05389000 Y=0.08863000 Z=0.60476000 Ag NPT= 781 R0=.000010000 RMT= 2.11 Z: 47.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.22391000 Y=0.00056000 Z=0.13376000 MULT= 4 ISPLIT= 8 -5: X=0.99944000 Y=0.72391000 Z=0.38376000 -5: X=0.77609000 Y=0.99944000 Z=0.13376000 -5: X=0.00056000 Y=0.27609000 Z=0.38376000 Ag NPT= 781 R0=.000010000 RMT= 2.11 Z: 47.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.06136000 Y=0.58086000 Z=0.15564000 MULT= 4 ISPLIT= 8 -6: X=0.41914000 Y=0.56136000 Z=0.40564000 -6: X=0.93864000 Y=0.41914000 Z=0.15564000 -6: X=0.58086000 Y=0.43864000 Z=0.40564000 Ag NPT= 781 R0=.000010000 RMT= 2.11 Z: 47.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.21489000 Y=0.64786000 Z=0.38770000 MULT= 4 ISPLIT= 8 -7: X=0.35214000 Y=0.71489000 Z=0.63770000 -7: X=0.78511000 Y=0.35214000 Z=0.38770000 -7: X=0.64786000 Y=0.28511000 Z=0.63770000 Ag NPT= 781 R0=.000010000 RMT= 2.11 Z: 47.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.59055000 Y=0.01971000 Z=0.02084000 MULT= 4 ISPLIT= 8 -8: X=0.98029000 Y=0.09055000 Z=0.27084000 -8: X=0.40945000 Y=0.98029000 Z=0.02084000 -8: X=0.01971000 Y=0.90945000 Z=0.27084000 Ag NPT= 781 R0=.000010000 RMT= 2.11 Z: 47.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.29560000 Y=0.54440000 Z=0.26820000 MULT= 4 ISPLIT= 8 -9: X=0.45560000 Y=0.79560000 Z=0.51820000 -9: X=0.70440000 Y=0.45560000 Z=0.26820000 -9: X=0.54440000 Y=0.20440000 Z=0.51820000 O NPT= 781 R0=.000100000 RMT= 1.74 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 -10: X=0.53140000 Y=0.09230000 Z=0.21890000 MULT= 4 ISPLIT= 8 -10: X=0.90770000 Y=0.03140000 Z=0.46890000 -10: X=0.46860000 Y=0.90770000 Z=0.21890000 -10: X=0.09230000 Y=0.96860000 Z=0.46890000 O NPT= 781 R0=.000100000 RMT= 1.74 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 -11: X=0.04070000 Y=0.10030000 Z=0.05000000 MULT= 4 ISPLIT= 8 -11: X=0.89970000 Y=0.54070000 Z=0.30000000 -11: X=0.95930000 Y=0.89970000 Z=0.05000000 -11: X=0.10030000 Y=0.45930000 Z=0.30000000 O NPT= 781 R0=.000100000 RMT= 1.74 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 -12: X=0.62650000 Y=0.24430000 Z=0.00940000 MULT= 4 ISPLIT= 8 -12: X=0.75570000 Y=0.12650000 Z=0.25940000 -12: X=0.37350000 Y=0.75570000 Z=0.00940000 -12: X=0.24430000 Y=0.87350000 Z=0.25940000 O NPT= 781 R0=.000100000 RMT= 1.74 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 -13: X=0.24820000 Y=0.12520000 Z=0.00480000 MULT= 4 ISPLIT= 8 -13: X=0.87480000 Y=0.74820000 Z=0.25480000 -13: X=0.75180000 Y=0.87480000 Z=0.00480000 -13: X=0.12520000 Y=0.25180000 Z=0.25480000 O NPT= 781 R0=.000100000 RMT= 1.74 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 -14: X=0.28590000 Y=0.04210000 Z=0.48580000 MULT= 4 ISPLIT= 8 -14: X=0.95790000 Y=0.78590000 Z=0.73580000 -14: X=0.71410000 Y=0.95790000 Z=0.48580000 -14: X=0.04210000 Y=0.21410000 Z=0.73580000 O NPT= 781 R0=.000100000 RMT= 1.74 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000