P LATTICE,NONEQUIV.ATOMS 21 19 P212121 MODE OF CALC=RELA unit=bohr 15.201335 22.519299 23.961538 90.000000 90.000000 90.000000 ATOM -1: X=0.49047000 Y=0.08312000 Z=0.11974000 MULT= 4 ISPLIT= 8 -1: X=0.00953000 Y=0.91688000 Z=0.61974000 -1: X=0.99047000 Y=0.41688000 Z=0.88026000 -1: X=0.50953000 Y=0.58312000 Z=0.38026000 Mo NPT= 781 R0=.000010000 RMT= 1.65 Z: 42.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.71597000 Y=0.35927000 Z=0.09506000 MULT= 4 ISPLIT= 8 -2: X=0.78403000 Y=0.64073000 Z=0.59506000 -2: X=0.21597000 Y=0.14073000 Z=0.90494000 -2: X=0.28403000 Y=0.85927000 Z=0.40494000 Mo NPT= 781 R0=.000010000 RMT= 1.65 Z: 42.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.30531000 Y=0.36422000 Z=0.07114000 MULT= 4 ISPLIT= 8 -3: X=0.19469000 Y=0.63578000 Z=0.57114000 -3: X=0.80531000 Y=0.13578000 Z=0.92886000 -3: X=0.69469000 Y=0.86422000 Z=0.42886000 Mo NPT= 781 R0=.000010000 RMT= 1.65 Z: 42.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.03858000 Y=0.28456000 Z=0.31917000 MULT= 4 ISPLIT= 8 -4: X=0.46142000 Y=0.71544000 Z=0.81917000 -4: X=0.53858000 Y=0.21544000 Z=0.68083000 -4: X=0.96142000 Y=0.78456000 Z=0.18083000 Mo NPT= 781 R0=.000010000 RMT= 1.65 Z: 42.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.06223000 Y=0.06052000 Z=0.15276000 MULT= 4 ISPLIT= 8 -5: X=0.43777000 Y=0.93948000 Z=0.65276000 -5: X=0.56223000 Y=0.43948000 Z=0.84724000 -5: X=0.93777000 Y=0.56052000 Z=0.34724000 As NPT= 781 R0=.000050000 RMT= 1.63 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=0.06490000 Y=0.25546000 Z=0.60338000 MULT= 4 ISPLIT= 8 -6: X=0.43510000 Y=0.74454000 Z=0.10338000 -6: X=0.56490000 Y=0.24454000 Z=0.39662000 -6: X=0.93510000 Y=0.75546000 Z=0.89662000 K NPT= 781 R0=.000050000 RMT= 2.40 Z: 19.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.73410000 Y=0.49910000 Z=0.08940000 MULT= 4 ISPLIT= 8 -7: X=0.76590000 Y=0.50090000 Z=0.58940000 -7: X=0.23410000 Y=0.00090000 Z=0.91060000 -7: X=0.26590000 Y=0.99910000 Z=0.41060000 O NPT= 781 R0=.000100000 RMT= 1.48 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 -8: X=0.05800000 Y=0.44790000 Z=0.33570000 MULT= 4 ISPLIT= 8 -8: X=0.44200000 Y=0.55210000 Z=0.83570000 -8: X=0.55800000 Y=0.05210000 Z=0.66430000 -8: X=0.94200000 Y=0.94790000 Z=0.16430000 O NPT= 781 R0=.000100000 RMT= 1.48 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 -9: X=0.16800000 Y=0.31930000 Z=0.16870000 MULT= 4 ISPLIT= 8 -9: X=0.33200000 Y=0.68070000 Z=0.66870000 -9: X=0.66800000 Y=0.18070000 Z=0.83130000 -9: X=0.83200000 Y=0.81930000 Z=0.33130000 O NPT= 781 R0=.000100000 RMT= 1.48 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=0.33730000 Y=0.17590000 Z=0.79680000 MULT= 4 ISPLIT= 8 -10: X=0.16270000 Y=0.82410000 Z=0.29680000 -10: X=0.83730000 Y=0.32410000 Z=0.20320000 -10: X=0.66270000 Y=0.67590000 Z=0.70320000 O NPT= 781 R0=.000100000 RMT= 1.48 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=0.00180000 Y=0.13840000 Z=0.25450000 MULT= 4 ISPLIT= 8 -11: X=0.49820000 Y=0.86160000 Z=0.75450000 -11: X=0.50180000 Y=0.36160000 Z=0.74550000 -11: X=0.99820000 Y=0.63840000 Z=0.24550000 O NPT= 781 R0=.000100000 RMT= 1.48 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=0.26040000 Y=0.02390000 Z=0.16090000 MULT= 4 ISPLIT= 8 -12: X=0.23960000 Y=0.97610000 Z=0.66090000 -12: X=0.76040000 Y=0.47610000 Z=0.83910000 -12: X=0.73960000 Y=0.52390000 Z=0.33910000 O NPT= 781 R0=.000100000 RMT= 1.48 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=0.22210000 Y=0.25570000 Z=0.37860000 MULT= 4 ISPLIT= 8 -13: X=0.27790000 Y=0.74430000 Z=0.87860000 -13: X=0.72210000 Y=0.24430000 Z=0.62140000 -13: X=0.77790000 Y=0.75570000 Z=0.12140000 O NPT= 781 R0=.000100000 RMT= 1.48 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=0.39450000 Y=0.23320000 Z=0.58390000 MULT= 4 ISPLIT= 8 -14: X=0.10550000 Y=0.76680000 Z=0.08390000 -14: X=0.89450000 Y=0.26680000 Z=0.41610000 -14: X=0.60550000 Y=0.73320000 Z=0.91610000 O NPT= 781 R0=.000100000 RMT= 1.48 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 -15: X=0.29140000 Y=0.50460000 Z=0.07430000 MULT= 4 ISPLIT= 8 -15: X=0.20860000 Y=0.49540000 Z=0.57430000 -15: X=0.79140000 Y=0.99540000 Z=0.92570000 -15: X=0.70860000 Y=0.00460000 Z=0.42570000 O NPT= 781 R0=.000100000 RMT= 1.48 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 -16: X=0.50370000 Y=0.33210000 Z=0.15360000 MULT= 4 ISPLIT= 8 -16: X=0.99630000 Y=0.66790000 Z=0.65360000 -16: X=0.00370000 Y=0.16790000 Z=0.84640000 -16: X=0.49630000 Y=0.83210000 Z=0.34640000 O NPT= 781 R0=.000100000 RMT= 1.48 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 -17: X=0.35360000 Y=0.18060000 Z=0.02450000 MULT= 4 ISPLIT= 8 -17: X=0.14640000 Y=0.81940000 Z=0.52450000 -17: X=0.85360000 Y=0.31940000 Z=0.97550000 -17: X=0.64640000 Y=0.68060000 Z=0.47550000 O NPT= 781 R0=.000100000 RMT= 1.48 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 -18: X=0.67900000 Y=0.16490000 Z=0.05570000 MULT= 4 ISPLIT= 8 -18: X=0.82100000 Y=0.83510000 Z=0.55570000 -18: X=0.17900000 Y=0.33510000 Z=0.94430000 -18: X=0.32100000 Y=0.66490000 Z=0.44430000 O NPT= 781 R0=.000100000 RMT= 1.48 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 -19: X=0.02390000 Y=0.12590000 Z=0.03740000 MULT= 4 ISPLIT= 8 -19: X=0.47610000 Y=0.87410000 Z=0.53740000 -19: X=0.52390000 Y=0.37410000 Z=0.96260000 -19: X=0.97610000 Y=0.62590000 Z=0.46260000 O NPT= 781 R0=.000100000 RMT= 1.48 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=0.54410000 Y=0.10240000 Z=0.24600000 MULT= 4 ISPLIT= 8 -20: X=0.95590000 Y=0.89760000 Z=0.74600000 -20: X=0.04410000 Y=0.39760000 Z=0.75400000 -20: X=0.45590000 Y=0.60240000 Z=0.25400000 O NPT= 781 R0=.000100000 RMT= 1.48 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=0.45060000 Y=0.45310000 Z=0.41600000 MULT= 4 ISPLIT= 8 -21: X=0.04940000 Y=0.54690000 Z=0.91600000 -21: X=0.95060000 Y=0.04690000 Z=0.58400000 -21: X=0.54940000 Y=0.95310000 Z=0.08400000 O NPT= 781 R0=.000100000 RMT= 1.48 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000