P LATTICE,NONEQUIV.ATOMS 33 33 Pna21 MODE OF CALC=RELA unit=bohr 39.729602 25.704055 13.471291 90.000000 90.000000 90.000000 ATOM -1: X=0.00744000 Y=0.35330000 Z=0.72860000 MULT= 4 ISPLIT= 8 -1: X=0.99256000 Y=0.64670000 Z=0.22860000 -1: X=0.49256000 Y=0.85330000 Z=0.22860000 -1: X=0.50744000 Y=0.14670000 Z=0.72860000 Cs NPT= 781 R0=.000010000 RMT= 2.50000 Z: 55.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.16345000 Y=0.13490000 Z=0.71440000 MULT= 4 ISPLIT= 8 -2: X=0.83655000 Y=0.86510000 Z=0.21440000 -2: X=0.33655000 Y=0.63490000 Z=0.21440000 -2: X=0.66345000 Y=0.36510000 Z=0.71440000 Cs NPT= 781 R0=.000010000 RMT= 2.50000 Z: 55.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.33090000 Y=0.34000000 Z=0.72570000 MULT= 4 ISPLIT= 8 -3: X=0.66910000 Y=0.66000000 Z=0.22570000 -3: X=0.16910000 Y=0.84000000 Z=0.22570000 -3: X=0.83090000 Y=0.16000000 Z=0.72570000 Cs NPT= 781 R0=.000010000 RMT= 2.50000 Z: 55.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.00042000 Y=0.00428000 Z=0.00000000 MULT= 4 ISPLIT= 8 -4: X=0.99958000 Y=0.99572000 Z=0.50000000 -4: X=0.49958000 Y=0.50428000 Z=0.50000000 -4: X=0.50042000 Y=0.49572000 Z=0.00000000 Sb NPT= 781 R0=.000010000 RMT= 1.95 Z: 51.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.33097000 Y=0.01708000 Z=0.46670000 MULT= 4 ISPLIT= 8 -5: X=0.66903000 Y=0.98292000 Z=0.96670000 -5: X=0.16903000 Y=0.51708000 Z=0.96670000 -5: X=0.83097000 Y=0.48292000 Z=0.46670000 Sb NPT= 781 R0=.000010000 RMT= 1.95 Z: 51.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.16672000 Y=0.51297000 Z=0.46600000 MULT= 4 ISPLIT= 8 -6: X=0.83328000 Y=0.48703000 Z=0.96600000 -6: X=0.33328000 Y=0.01297000 Z=0.96600000 -6: X=0.66672000 Y=0.98703000 Z=0.46600000 Sb NPT= 781 R0=.000010000 RMT= 1.95 Z: 51.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.07190000 Y=0.38120000 Z=0.22390000 MULT= 4 ISPLIT= 8 -7: X=0.92810000 Y=0.61880000 Z=0.72390000 -7: X=0.42810000 Y=0.88120000 Z=0.72390000 -7: X=0.57190000 Y=0.11880000 Z=0.22390000 Si NPT= 781 R0=.000100000 RMT= 1.37 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 -8: X=0.08430000 Y=0.15280000 Z=0.25470000 MULT= 4 ISPLIT= 8 -8: X=0.91570000 Y=0.84720000 Z=0.75470000 -8: X=0.41570000 Y=0.65280000 Z=0.75470000 -8: X=0.58430000 Y=0.34720000 Z=0.25470000 Si NPT= 781 R0=.000100000 RMT= 1.37 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 -9: X=0.23050000 Y=0.13910000 Z=0.20080000 MULT= 4 ISPLIT= 8 -9: X=0.76950000 Y=0.86090000 Z=0.70080000 -9: X=0.26950000 Y=0.63910000 Z=0.70080000 -9: X=0.73050000 Y=0.36090000 Z=0.20080000 Si NPT= 781 R0=.000100000 RMT= 1.37 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 -10: X=0.25080000 Y=0.36160000 Z=0.20020000 MULT= 4 ISPLIT= 8 -10: X=0.74920000 Y=0.63840000 Z=0.70020000 -10: X=0.24920000 Y=0.86160000 Z=0.70020000 -10: X=0.75080000 Y=0.13840000 Z=0.20020000 Si NPT= 781 R0=.000100000 RMT= 1.37 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 -11: X=0.40140000 Y=0.37250000 Z=0.25130000 MULT= 4 ISPLIT= 8 -11: X=0.59860000 Y=0.62750000 Z=0.75130000 -11: X=0.09860000 Y=0.87250000 Z=0.75130000 -11: X=0.90140000 Y=0.12750000 Z=0.25130000 Si NPT= 781 R0=.000100000 RMT= 1.37 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 -12: X=0.42670000 Y=0.14980000 Z=0.22240000 MULT= 4 ISPLIT= 8 -12: X=0.57330000 Y=0.85020000 Z=0.72240000 -12: X=0.07330000 Y=0.64980000 Z=0.72240000 -12: X=0.92670000 Y=0.35020000 Z=0.22240000 Si NPT= 781 R0=.000100000 RMT= 1.37 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 -13: X=0.51130000 Y=0.55470000 Z=0.24400000 MULT= 4 ISPLIT= 8 -13: X=0.48870000 Y=0.44530000 Z=0.74400000 -13: X=0.98870000 Y=0.05470000 Z=0.74400000 -13: X=0.01130000 Y=0.94530000 Z=0.24400000 O NPT= 781 R0=.000100000 RMT= 1.59 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=0.16260000 Y=0.45600000 Z=0.71700000 MULT= 4 ISPLIT= 8 -14: X=0.83740000 Y=0.54400000 Z=0.21700000 -14: X=0.33740000 Y=0.95600000 Z=0.21700000 -14: X=0.66260000 Y=0.04400000 Z=0.71700000 O NPT= 781 R0=.000100000 RMT= 1.59 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=0.17320000 Y=0.57370000 Z=0.21600000 MULT= 4 ISPLIT= 8 -15: X=0.82680000 Y=0.42630000 Z=0.71600000 -15: X=0.32680000 Y=0.07370000 Z=0.71600000 -15: X=0.67320000 Y=0.92630000 Z=0.21600000 O NPT= 781 R0=.000100000 RMT= 1.59 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=0.05030000 Y=0.12350000 Z=0.05800000 MULT= 4 ISPLIT= 8 -16: X=0.94970000 Y=0.87650000 Z=0.55800000 -16: X=0.44970000 Y=0.62350000 Z=0.55800000 -16: X=0.55030000 Y=0.37650000 Z=0.05800000 O NPT= 781 R0=.000100000 RMT= 1.59 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=0.41870000 Y=0.43770000 Z=0.43100000 MULT= 4 ISPLIT= 8 -17: X=0.58130000 Y=0.56230000 Z=0.93100000 -17: X=0.08130000 Y=0.93770000 Z=0.93100000 -17: X=0.91870000 Y=0.06230000 Z=0.43100000 O NPT= 781 R0=.000100000 RMT= 1.59 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=0.42030000 Y=0.42690000 Z=0.05800000 MULT= 4 ISPLIT= 8 -18: X=0.57970000 Y=0.57310000 Z=0.55800000 -18: X=0.07970000 Y=0.92690000 Z=0.55800000 -18: X=0.92030000 Y=0.07310000 Z=0.05800000 O NPT= 781 R0=.000100000 RMT= 1.59 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=0.05030000 Y=0.11220000 Z=0.44300000 MULT= 4 ISPLIT= 8 -19: X=0.94970000 Y=0.88780000 Z=0.94300000 -19: X=0.44970000 Y=0.61220000 Z=0.94300000 -19: X=0.55030000 Y=0.38780000 Z=0.44300000 O NPT= 781 R0=.000100000 RMT= 1.59 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=0.27430000 Y=0.12300000 Z=0.38300000 MULT= 4 ISPLIT= 8 -20: X=0.72570000 Y=0.87700000 Z=0.88300000 -20: X=0.22570000 Y=0.62300000 Z=0.88300000 -20: X=0.77430000 Y=0.37700000 Z=0.38300000 O NPT= 781 R0=.000100000 RMT= 1.59 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=0.24470000 Y=0.43560000 Z=0.02300000 MULT= 4 ISPLIT= 8 -21: X=0.75530000 Y=0.56440000 Z=0.52300000 -21: X=0.25530000 Y=0.93560000 Z=0.52300000 -21: X=0.74470000 Y=0.06440000 Z=0.02300000 O NPT= 781 R0=.000100000 RMT= 1.59 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=0.40610000 Y=0.09700000 Z=0.41400000 MULT= 4 ISPLIT= 8 -22: X=0.59390000 Y=0.90300000 Z=0.91400000 -22: X=0.09390000 Y=0.59700000 Z=0.91400000 -22: X=0.90610000 Y=0.40300000 Z=0.41400000 O NPT= 781 R0=.000100000 RMT= 1.59 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=0.11350000 Y=0.40690000 Z=0.04000000 MULT= 4 ISPLIT= 8 -23: X=0.88650000 Y=0.59310000 Z=0.54000000 -23: X=0.38650000 Y=0.90690000 Z=0.54000000 -23: X=0.61350000 Y=0.09310000 Z=0.04000000 O NPT= 781 R0=.000100000 RMT= 1.59 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=0.25010000 Y=0.07090000 Z=0.02300000 MULT= 4 ISPLIT= 8 -24: X=0.74990000 Y=0.92910000 Z=0.52300000 -24: X=0.24990000 Y=0.57090000 Z=0.52300000 -24: X=0.75010000 Y=0.42910000 Z=0.02300000 O NPT= 781 R0=.000100000 RMT= 1.59 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=0.20980000 Y=0.39310000 Z=0.38100000 MULT= 4 ISPLIT= 8 -25: X=0.79020000 Y=0.60690000 Z=0.88100000 -25: X=0.29020000 Y=0.89310000 Z=0.88100000 -25: X=0.70980000 Y=0.10690000 Z=0.38100000 O NPT= 781 R0=.000100000 RMT= 1.59 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=0.37930000 Y=0.13300000 Z=0.04500000 MULT= 4 ISPLIT= 8 -26: X=0.62070000 Y=0.86700000 Z=0.54500000 -26: X=0.12070000 Y=0.63300000 Z=0.54500000 -26: X=0.87930000 Y=0.36700000 Z=0.04500000 O NPT= 781 R0=.000100000 RMT= 1.59 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=0.08400000 Y=0.45390000 Z=0.40000000 MULT= 4 ISPLIT= 8 -27: X=0.91600000 Y=0.54610000 Z=0.90000000 -27: X=0.41600000 Y=0.95390000 Z=0.90000000 -27: X=0.58400000 Y=0.04610000 Z=0.40000000 O NPT= 781 R0=.000100000 RMT= 1.59 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=0.08560000 Y=0.26960000 Z=0.28400000 MULT= 4 ISPLIT= 8 -28: X=0.91440000 Y=0.73040000 Z=0.78400000 -28: X=0.41440000 Y=0.76960000 Z=0.78400000 -28: X=0.58560000 Y=0.23040000 Z=0.28400000 O NPT= 781 R0=.000100000 RMT= 1.59 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=0.15880000 Y=0.11730000 Z=0.25300000 MULT= 4 ISPLIT= 8 -29: X=0.84120000 Y=0.88270000 Z=0.75300000 -29: X=0.34120000 Y=0.61730000 Z=0.75300000 -29: X=0.65880000 Y=0.38270000 Z=0.25300000 O NPT= 781 R0=.000100000 RMT= 1.59 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=0.23200000 Y=0.25270000 Z=0.13300000 MULT= 4 ISPLIT= 8 -30: X=0.76800000 Y=0.74730000 Z=0.63300000 -30: X=0.26800000 Y=0.75270000 Z=0.63300000 -30: X=0.73200000 Y=0.24730000 Z=0.13300000 O NPT= 781 R0=.000100000 RMT= 1.59 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=0.32320000 Y=0.35810000 Z=0.25500000 MULT= 4 ISPLIT= 8 -31: X=0.67680000 Y=0.64190000 Z=0.75500000 -31: X=0.17680000 Y=0.85810000 Z=0.75500000 -31: X=0.82320000 Y=0.14190000 Z=0.25500000 O NPT= 781 R0=.000100000 RMT= 1.59 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=0.43380000 Y=0.26640000 Z=0.26200000 MULT= 4 ISPLIT= 8 -32: X=0.56620000 Y=0.73360000 Z=0.76200000 -32: X=0.06620000 Y=0.76640000 Z=0.76200000 -32: X=0.93380000 Y=0.23360000 Z=0.26200000 O NPT= 781 R0=.000100000 RMT= 1.59 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=0.49600000 Y=0.10800000 Z=0.16000000 MULT= 4 ISPLIT= 8 -33: X=0.50400000 Y=0.89200000 Z=0.66000000 -33: X=0.00400000 Y=0.60800000 Z=0.66000000 -33: X=0.99600000 Y=0.39200000 Z=0.16000000 O NPT= 781 R0=.000100000 RMT= 1.59 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000