P LATTICE,NONEQUIV.ATOMS 17 62 Pnma MODE OF CALC=RELA unit=bohr 37.992944 7.354814 29.162254 90.000000 90.000000 90.000000 ATOM -1: X=0.43145000 Y=0.25000000 Z=0.04780000 MULT= 4 ISPLIT= 8 -1: X=0.56855000 Y=0.75000000 Z=0.95220000 -1: X=0.93145000 Y=0.25000000 Z=0.45220000 -1: X=0.06855000 Y=0.75000000 Z=0.54780000 Bi NPT= 781 R0=.000005000 RMT= 2.25 Z: 83.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.25930000 Y=0.25000000 Z=0.90998000 MULT= 4 ISPLIT= 8 -2: X=0.74070000 Y=0.75000000 Z=0.09002000 -2: X=0.75930000 Y=0.25000000 Z=0.59002000 -2: X=0.24070000 Y=0.75000000 Z=0.40998000 Bi NPT= 781 R0=.000005000 RMT= 2.25 Z: 83.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.09231000 Y=0.25000000 Z=0.33883000 MULT= 4 ISPLIT= 8 -3: X=0.90769000 Y=0.75000000 Z=0.66117000 -3: X=0.59231000 Y=0.25000000 Z=0.16117000 -3: X=0.40769000 Y=0.75000000 Z=0.83883000 Bi NPT= 781 R0=.000005000 RMT= 2.25 Z: 83.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.26934000 Y=0.25000000 Z=0.21519000 MULT= 4 ISPLIT= 8 -4: X=0.73066000 Y=0.75000000 Z=0.78481000 -4: X=0.76934000 Y=0.25000000 Z=0.28481000 -4: X=0.23066000 Y=0.75000000 Z=0.71519000 Bi NPT= 781 R0=.000005000 RMT= 2.25 Z: 83.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -5: X=0.05672000 Y=0.25000000 Z=0.06361000 MULT= 4 ISPLIT= 8 -5: X=0.94328000 Y=0.75000000 Z=0.93639000 -5: X=0.55672000 Y=0.25000000 Z=0.43639000 -5: X=0.44328000 Y=0.75000000 Z=0.56361000 Bi NPT= 781 R0=.000005000 RMT= 2.25 Z: 83.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -6: X=0.06886000 Y=0.25000000 Z=0.78283000 MULT= 4 ISPLIT= 8 -6: X=0.93114000 Y=0.75000000 Z=0.21717000 -6: X=0.56886000 Y=0.25000000 Z=0.71717000 -6: X=0.43114000 Y=0.75000000 Z=0.28283000 Bi NPT= 781 R0=.000005000 RMT= 2.25 Z: 83.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -7: X=0.36100000 Y=0.25000000 Z=0.43830000 MULT= 4 ISPLIT= 8 -7: X=0.63900000 Y=0.75000000 Z=0.56170000 -7: X=0.86100000 Y=0.25000000 Z=0.06170000 -7: X=0.13900000 Y=0.75000000 Z=0.93830000 Cl NPT= 781 R0=.000100000 RMT= 2.50000 Z: 17.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -8: X=0.18240000 Y=0.25000000 Z=0.56310000 MULT= 4 ISPLIT= 8 -8: X=0.81760000 Y=0.75000000 Z=0.43690000 -8: X=0.68240000 Y=0.25000000 Z=0.93690000 -8: X=0.31760000 Y=0.75000000 Z=0.06310000 Cl NPT= 781 R0=.000100000 RMT= 2.50000 Z: 17.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -9: X=0.35820000 Y=0.25000000 Z=0.68710000 MULT= 4 ISPLIT= 8 -9: X=0.64180000 Y=0.75000000 Z=0.31290000 -9: X=0.85820000 Y=0.25000000 Z=0.81290000 -9: X=0.14180000 Y=0.75000000 Z=0.18710000 Cl NPT= 781 R0=.000100000 RMT= 2.50000 Z: 17.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -10: X=0.20920000 Y=0.25000000 Z=0.34840000 MULT= 4 ISPLIT= 8 -10: X=0.79080000 Y=0.75000000 Z=0.65160000 -10: X=0.70920000 Y=0.25000000 Z=0.15160000 -10: X=0.29080000 Y=0.75000000 Z=0.84840000 O NPT= 781 R0=.000100000 RMT= 1.85 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -11: X=0.49690000 Y=0.25000000 Z=0.56040000 MULT= 4 ISPLIT= 8 -11: X=0.50310000 Y=0.75000000 Z=0.43960000 -11: X=0.99690000 Y=0.25000000 Z=0.93960000 -11: X=0.00310000 Y=0.75000000 Z=0.06040000 O NPT= 781 R0=.000100000 RMT= 1.85 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -12: X=0.04190000 Y=0.25000000 Z=0.46810000 MULT= 4 ISPLIT= 8 -12: X=0.95810000 Y=0.75000000 Z=0.53190000 -12: X=0.54190000 Y=0.25000000 Z=0.03190000 -12: X=0.45810000 Y=0.75000000 Z=0.96810000 O NPT= 781 R0=.000100000 RMT= 1.85 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -13: X=0.37820000 Y=0.25000000 Z=0.21380000 MULT= 4 ISPLIT= 8 -13: X=0.62180000 Y=0.75000000 Z=0.78620000 -13: X=0.87820000 Y=0.25000000 Z=0.28620000 -13: X=0.12180000 Y=0.75000000 Z=0.71380000 O NPT= 781 R0=.000100000 RMT= 1.85 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -14: X=0.20860000 Y=0.25000000 Z=0.78330000 MULT= 4 ISPLIT= 8 -14: X=0.79140000 Y=0.75000000 Z=0.21670000 -14: X=0.70860000 Y=0.25000000 Z=0.71670000 -14: X=0.29140000 Y=0.75000000 Z=0.28330000 O NPT= 781 R0=.000100000 RMT= 1.85 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -15: X=0.01710000 Y=0.25000000 Z=0.65690000 MULT= 4 ISPLIT= 8 -15: X=0.98290000 Y=0.75000000 Z=0.34310000 -15: X=0.51710000 Y=0.25000000 Z=0.84310000 -15: X=0.48290000 Y=0.75000000 Z=0.15690000 O NPT= 781 R0=.000100000 RMT= 1.85 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -16: X=0.37170000 Y=0.25000000 Z=0.90560000 MULT= 4 ISPLIT= 8 -16: X=0.62830000 Y=0.75000000 Z=0.09440000 -16: X=0.87170000 Y=0.25000000 Z=0.59440000 -16: X=0.12830000 Y=0.75000000 Z=0.40560000 O NPT= 781 R0=.000100000 RMT= 1.85 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -17: X=0.00320000 Y=0.25000000 Z=0.19000000 MULT= 4 ISPLIT= 8 -17: X=0.99680000 Y=0.75000000 Z=0.81000000 -17: X=0.50320000 Y=0.25000000 Z=0.31000000 -17: X=0.49680000 Y=0.75000000 Z=0.69000000 F NPT= 781 R0=.000100000 RMT= 1.94 Z: 9.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000