P LATTICE,NONEQUIV.ATOMS 36 19 P212121 MODE OF CALC=RELA unit=bohr 10.620261 23.942830 55.217798 90.000000 90.000000 90.000000 ATOM -1: X=0.17410000 Y=0.24250000 Z=0.58330000 MULT= 4 ISPLIT= 8 -1: X=0.32590000 Y=0.75750000 Z=0.08330000 -1: X=0.67410000 Y=0.25750000 Z=0.41670000 -1: X=0.82590000 Y=0.74250000 Z=0.91670000 Ag NPT= 781 R0=.000010000 RMT= 1.90 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 -2: X=0.67410000 Y=0.25750000 Z=0.08330000 MULT= 4 ISPLIT= 8 -2: X=0.82590000 Y=0.74250000 Z=0.58330000 -2: X=0.17410000 Y=0.24250000 Z=0.91670000 -2: X=0.32590000 Y=0.75750000 Z=0.41670000 Ag NPT= 781 R0=.000010000 RMT= 1.90 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 -3: X=0.66290000 Y=0.26400000 Z=0.19570000 MULT= 4 ISPLIT= 8 -3: X=0.83710000 Y=0.73600000 Z=0.69570000 -3: X=0.16290000 Y=0.23600000 Z=0.80430000 -3: X=0.33710000 Y=0.76400000 Z=0.30430000 Ag NPT= 781 R0=.000010000 RMT= 1.90 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=0.17410000 Y=0.26490000 Z=0.25000000 MULT= 4 ISPLIT= 8 -4: X=0.32590000 Y=0.73510000 Z=0.75000000 -4: X=0.67410000 Y=0.23510000 Z=0.75000000 -4: X=0.82590000 Y=0.76490000 Z=0.25000000 Ag NPT= 781 R0=.000010000 RMT= 1.90 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=0.16300000 Y=0.23600000 Z=0.69570000 MULT= 4 ISPLIT= 8 -5: X=0.33700000 Y=0.76400000 Z=0.19570000 -5: X=0.66300000 Y=0.26400000 Z=0.30430000 -5: X=0.83700000 Y=0.73600000 Z=0.80430000 Ag NPT= 781 R0=.000010000 RMT= 1.90 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=0.16290000 Y=0.26440000 Z=0.13770000 MULT= 4 ISPLIT= 8 -6: X=0.33710000 Y=0.73560000 Z=0.63770000 -6: X=0.66290000 Y=0.23560000 Z=0.86230000 -6: X=0.83710000 Y=0.76440000 Z=0.36230000 Ag NPT= 781 R0=.000010000 RMT= 1.90 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=0.16290000 Y=0.25260000 Z=0.02900000 MULT= 4 ISPLIT= 8 -7: X=0.33710000 Y=0.74740000 Z=0.52900000 -7: X=0.66290000 Y=0.24740000 Z=0.97100000 -7: X=0.83710000 Y=0.75260000 Z=0.47100000 Ag NPT= 781 R0=.000010000 RMT= 1.90 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=0.16300000 Y=0.25260000 Z=0.47100000 MULT= 4 ISPLIT= 8 -8: X=0.33700000 Y=0.74740000 Z=0.97100000 -8: X=0.66300000 Y=0.24740000 Z=0.52900000 -8: X=0.83700000 Y=0.75260000 Z=0.02900000 Ag NPT= 781 R0=.000010000 RMT= 1.90 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=0.16300000 Y=0.26140000 Z=0.36240000 MULT= 4 ISPLIT= 8 -9: X=0.33700000 Y=0.73860000 Z=0.86240000 -9: X=0.66300000 Y=0.23860000 Z=0.63760000 -9: X=0.83700000 Y=0.76140000 Z=0.13760000 Ag NPT= 781 R0=.000010000 RMT= 1.90 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 -10: X=0.50000000 Y=0.02610000 Z=0.36110000 MULT= 4 ISPLIT= 8 -10: X=0.00000000 Y=0.97390000 Z=0.86110000 -10: X=0.00000000 Y=0.47390000 Z=0.63890000 -10: X=0.50000000 Y=0.52610000 Z=0.13890000 Ag NPT= 781 R0=.000010000 RMT= 1.90 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 -11: X=0.50000000 Y=0.02610000 Z=0.02780000 MULT= 4 ISPLIT= 8 -11: X=0.00000000 Y=0.97390000 Z=0.52780000 -11: X=0.00000000 Y=0.47390000 Z=0.97220000 -11: X=0.50000000 Y=0.52610000 Z=0.47220000 Ag NPT= 781 R0=.000010000 RMT= 1.90 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 -12: X=0.00000000 Y=0.05220000 Z=0.19440000 MULT= 4 ISPLIT= 8 -12: X=0.50000000 Y=0.94780000 Z=0.69440000 -12: X=0.50000000 Y=0.44780000 Z=0.80560000 -12: X=0.00000000 Y=0.55220000 Z=0.30560000 Ag NPT= 781 R0=.000010000 RMT= 1.90 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 -13: X=0.00000000 Y=0.00000000 Z=0.41670000 MULT= 4 ISPLIT= 8 -13: X=0.50000000 Y=0.00000000 Z=0.91670000 -13: X=0.50000000 Y=0.50000000 Z=0.58330000 -13: X=0.00000000 Y=0.50000000 Z=0.08330000 Sn NPT= 781 R0=.000010000 RMT= 2.09 Z: 50.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -14: X=0.50000000 Y=0.00000000 Z=0.25000000 MULT= 4 ISPLIT= 8 -14: X=0.00000000 Y=0.00000000 Z=0.75000000 -14: X=0.00000000 Y=0.50000000 Z=0.75000000 -14: X=0.50000000 Y=0.50000000 Z=0.25000000 Sn NPT= 781 R0=.000010000 RMT= 2.09 Z: 50.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -15: X=0.00000000 Y=0.00000000 Z=0.08330000 MULT= 4 ISPLIT= 8 -15: X=0.50000000 Y=0.00000000 Z=0.58330000 -15: X=0.50000000 Y=0.50000000 Z=0.91670000 -15: X=0.00000000 Y=0.50000000 Z=0.41670000 Sn NPT= 781 R0=.000010000 RMT= 2.09 Z: 50.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -16: X=0.50000000 Y=0.00000000 Z=0.47220000 MULT= 4 ISPLIT= 8 -16: X=0.00000000 Y=0.00000000 Z=0.97220000 -16: X=0.00000000 Y=0.50000000 Z=0.52780000 -16: X=0.50000000 Y=0.50000000 Z=0.02780000 Sn NPT= 781 R0=.000010000 RMT= 2.09 Z: 50.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -17: X=0.50000000 Y=0.00000000 Z=0.13890000 MULT= 4 ISPLIT= 8 -17: X=0.00000000 Y=0.00000000 Z=0.63890000 -17: X=0.00000000 Y=0.50000000 Z=0.86110000 -17: X=0.50000000 Y=0.50000000 Z=0.36110000 Sn NPT= 781 R0=.000010000 RMT= 2.09 Z: 50.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -18: X=0.00000000 Y=0.00000000 Z=0.30560000 MULT= 4 ISPLIT= 8 -18: X=0.50000000 Y=0.00000000 Z=0.80560000 -18: X=0.50000000 Y=0.50000000 Z=0.69440000 -18: X=0.00000000 Y=0.50000000 Z=0.19440000 Sn NPT= 781 R0=.000010000 RMT= 2.09 Z: 50.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -19: X=0.11610000 Y=0.08790000 Z=0.69430000 MULT= 4 ISPLIT= 8 -19: X=0.38390000 Y=0.91210000 Z=0.19430000 -19: X=0.61610000 Y=0.41210000 Z=0.30570000 -19: X=0.88390000 Y=0.58790000 Z=0.80570000 O NPT= 781 R0=.000100000 RMT= 1.64 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 -20: X=0.11610000 Y=0.08790000 Z=0.36100000 MULT= 4 ISPLIT= 8 -20: X=0.38390000 Y=0.91210000 Z=0.86100000 -20: X=0.61610000 Y=0.41210000 Z=0.63900000 -20: X=0.88390000 Y=0.58790000 Z=0.13900000 O NPT= 781 R0=.000100000 RMT= 1.64 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 -21: X=0.11600000 Y=0.08790000 Z=0.02770000 MULT= 4 ISPLIT= 8 -21: X=0.38400000 Y=0.91210000 Z=0.52770000 -21: X=0.61600000 Y=0.41210000 Z=0.97230000 -21: X=0.88400000 Y=0.58790000 Z=0.47230000 O NPT= 781 R0=.000100000 RMT= 1.64 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 -22: X=0.11610000 Y=0.41210000 Z=0.47230000 MULT= 4 ISPLIT= 8 -22: X=0.38390000 Y=0.58790000 Z=0.97230000 -22: X=0.61610000 Y=0.08790000 Z=0.52770000 -22: X=0.88390000 Y=0.91210000 Z=0.02770000 O NPT= 781 R0=.000100000 RMT= 1.64 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 -23: X=0.11600000 Y=0.41210000 Z=0.13910000 MULT= 4 ISPLIT= 8 -23: X=0.38400000 Y=0.58790000 Z=0.63910000 -23: X=0.61600000 Y=0.08790000 Z=0.86090000 -23: X=0.88400000 Y=0.91210000 Z=0.36090000 O NPT= 781 R0=.000100000 RMT= 1.64 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 -24: X=0.61600000 Y=0.08790000 Z=0.19430000 MULT= 4 ISPLIT= 8 -24: X=0.88400000 Y=0.91210000 Z=0.69430000 -24: X=0.11600000 Y=0.41210000 Z=0.80570000 -24: X=0.38400000 Y=0.58790000 Z=0.30570000 O NPT= 781 R0=.000100000 RMT= 1.64 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 -25: X=0.69120000 Y=0.41210000 Z=0.07480000 MULT= 4 ISPLIT= 8 -25: X=0.80880000 Y=0.58790000 Z=0.57480000 -25: X=0.19120000 Y=0.08790000 Z=0.92520000 -25: X=0.30880000 Y=0.91210000 Z=0.42520000 O NPT= 781 R0=.000100000 RMT= 1.64 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 -26: X=0.19130000 Y=0.08790000 Z=0.59190000 MULT= 4 ISPLIT= 8 -26: X=0.30870000 Y=0.91210000 Z=0.09190000 -26: X=0.69130000 Y=0.41210000 Z=0.40810000 -26: X=0.80870000 Y=0.58790000 Z=0.90810000 O NPT= 781 R0=.000100000 RMT= 1.64 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 -27: X=0.19130000 Y=0.08790000 Z=0.25850000 MULT= 4 ISPLIT= 8 -27: X=0.30870000 Y=0.91210000 Z=0.75850000 -27: X=0.69130000 Y=0.41210000 Z=0.74150000 -27: X=0.80870000 Y=0.58790000 Z=0.24150000 O NPT= 781 R0=.000100000 RMT= 1.64 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 -28: X=0.19270000 Y=0.08790000 Z=0.46390000 MULT= 4 ISPLIT= 8 -28: X=0.30730000 Y=0.91210000 Z=0.96390000 -28: X=0.69270000 Y=0.41210000 Z=0.53610000 -28: X=0.80730000 Y=0.58790000 Z=0.03610000 O NPT= 781 R0=.000100000 RMT= 1.64 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 -29: X=0.19270000 Y=0.08790000 Z=0.13050000 MULT= 4 ISPLIT= 8 -29: X=0.30730000 Y=0.91210000 Z=0.63050000 -29: X=0.69270000 Y=0.41210000 Z=0.86950000 -29: X=0.80730000 Y=0.58790000 Z=0.36950000 O NPT= 781 R0=.000100000 RMT= 1.64 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 -30: X=0.19270000 Y=0.08790000 Z=0.79720000 MULT= 4 ISPLIT= 8 -30: X=0.30730000 Y=0.91210000 Z=0.29720000 -30: X=0.69270000 Y=0.41210000 Z=0.20280000 -30: X=0.80730000 Y=0.58790000 Z=0.70280000 O NPT= 781 R0=.000100000 RMT= 1.64 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 -31: X=0.69120000 Y=0.08790000 Z=0.09180000 MULT= 4 ISPLIT= 8 -31: X=0.80880000 Y=0.91210000 Z=0.59180000 -31: X=0.19120000 Y=0.41210000 Z=0.90820000 -31: X=0.30880000 Y=0.58790000 Z=0.40820000 O NPT= 781 R0=.000100000 RMT= 1.64 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 -32: X=0.30870000 Y=0.58790000 Z=0.07480000 MULT= 4 ISPLIT= 8 -32: X=0.19130000 Y=0.41210000 Z=0.57480000 -32: X=0.80870000 Y=0.91210000 Z=0.92520000 -32: X=0.69130000 Y=0.08790000 Z=0.42520000 O NPT= 781 R0=.000100000 RMT= 1.64 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 -33: X=0.19270000 Y=0.41210000 Z=0.03610000 MULT= 4 ISPLIT= 8 -33: X=0.30730000 Y=0.58790000 Z=0.53610000 -33: X=0.69270000 Y=0.08790000 Z=0.96390000 -33: X=0.80730000 Y=0.91210000 Z=0.46390000 O NPT= 781 R0=.000100000 RMT= 1.64 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 -34: X=0.30730000 Y=0.58790000 Z=0.20280000 MULT= 4 ISPLIT= 8 -34: X=0.19270000 Y=0.41210000 Z=0.70280000 -34: X=0.80730000 Y=0.91210000 Z=0.79720000 -34: X=0.69270000 Y=0.08790000 Z=0.29720000 O NPT= 781 R0=.000100000 RMT= 1.64 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 -35: X=0.19120000 Y=0.41210000 Z=0.24150000 MULT= 4 ISPLIT= 8 -35: X=0.30880000 Y=0.58790000 Z=0.74150000 -35: X=0.69120000 Y=0.08790000 Z=0.75850000 -35: X=0.80880000 Y=0.91210000 Z=0.25850000 O NPT= 781 R0=.000100000 RMT= 1.64 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 -36: X=0.19270000 Y=0.41210000 Z=0.36950000 MULT= 4 ISPLIT= 8 -36: X=0.30730000 Y=0.58790000 Z=0.86950000 -36: X=0.69270000 Y=0.08790000 Z=0.63050000 -36: X=0.80730000 Y=0.91210000 Z=0.13050000 O NPT= 781 R0=.000100000 RMT= 1.64 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000