P LATTICE,NONEQUIV.ATOMS 29 19 P212121 MODE OF CALC=RELA unit=bohr 15.660349 29.011076 43.223706 90.000000 90.000000 90.000000 ATOM -1: X=0.00020000 Y=0.30710000 Z=0.24960000 MULT= 4 ISPLIT= 8 -1: X=0.49980000 Y=0.69290000 Z=0.74960000 -1: X=0.50020000 Y=0.19290000 Z=0.75040000 -1: X=0.99980000 Y=0.80710000 Z=0.25040000 Sb NPT= 781 R0=.000010000 RMT= 2.49 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 -2: X=0.47600000 Y=0.29110000 Z=0.23180000 MULT= 4 ISPLIT= 8 -2: X=0.02400000 Y=0.70890000 Z=0.73180000 -2: X=0.97600000 Y=0.20890000 Z=0.76820000 -2: X=0.52400000 Y=0.79110000 Z=0.26820000 Sb NPT= 781 R0=.000010000 RMT= 2.49 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 -3: X=0.51130000 Y=0.18140000 Z=0.08520000 MULT= 4 ISPLIT= 8 -3: X=0.98870000 Y=0.81860000 Z=0.58520000 -3: X=0.01130000 Y=0.31860000 Z=0.91480000 -3: X=0.48870000 Y=0.68140000 Z=0.41480000 Sb NPT= 781 R0=.000010000 RMT= 2.49 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 -4: X=0.00870000 Y=0.67470000 Z=0.43990000 MULT= 4 ISPLIT= 8 -4: X=0.49130000 Y=0.32530000 Z=0.93990000 -4: X=0.50870000 Y=0.82530000 Z=0.56010000 -4: X=0.99130000 Y=0.17470000 Z=0.06010000 Sb NPT= 781 R0=.000010000 RMT= 2.49 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=0.53300000 Y=0.42240000 Z=0.09170000 MULT= 4 ISPLIT= 8 -5: X=0.96700000 Y=0.57760000 Z=0.59170000 -5: X=0.03300000 Y=0.07760000 Z=0.90830000 -5: X=0.46700000 Y=0.92240000 Z=0.40830000 Sb NPT= 781 R0=.000010000 RMT= 2.49 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=0.01640000 Y=0.42810000 Z=0.10770000 MULT= 4 ISPLIT= 8 -6: X=0.48360000 Y=0.57190000 Z=0.60770000 -6: X=0.51640000 Y=0.07190000 Z=0.89230000 -6: X=0.98360000 Y=0.92810000 Z=0.39230000 Sb NPT= 781 R0=.000010000 RMT= 2.49 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=0.24440000 Y=0.16550000 Z=0.37640000 MULT= 4 ISPLIT= 8 -7: X=0.25560000 Y=0.83450000 Z=0.87640000 -7: X=0.74440000 Y=0.33450000 Z=0.62360000 -7: X=0.75560000 Y=0.66550000 Z=0.12360000 Sr NPT= 781 R0=.000010000 RMT= 2.50000 Z: 38.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.24890000 Y=0.66650000 Z=0.12470000 MULT= 4 ISPLIT= 8 -8: X=0.25110000 Y=0.33350000 Z=0.62470000 -8: X=0.74890000 Y=0.83350000 Z=0.87530000 -8: X=0.75110000 Y=0.16650000 Z=0.37530000 Sr NPT= 781 R0=.000010000 RMT= 2.50000 Z: 38.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.25010000 Y=0.04980000 Z=0.21260000 MULT= 4 ISPLIT= 8 -9: X=0.24990000 Y=0.95020000 Z=0.71260000 -9: X=0.75010000 Y=0.45020000 Z=0.78740000 -9: X=0.74990000 Y=0.54980000 Z=0.28740000 Sr NPT= 781 R0=.000010000 RMT= 2.50000 Z: 38.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.24620000 Y=0.55470000 Z=0.28900000 MULT= 4 ISPLIT= 8 -10: X=0.25380000 Y=0.44530000 Z=0.78900000 -10: X=0.74620000 Y=0.94530000 Z=0.71100000 -10: X=0.75380000 Y=0.05470000 Z=0.21100000 Sr NPT= 781 R0=.000010000 RMT= 2.50000 Z: 38.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -11: X=0.24980000 Y=0.05960000 Z=0.54490000 MULT= 4 ISPLIT= 8 -11: X=0.25020000 Y=0.94040000 Z=0.04490000 -11: X=0.74980000 Y=0.44040000 Z=0.45510000 -11: X=0.75020000 Y=0.55960000 Z=0.95510000 Sr NPT= 781 R0=.000010000 RMT= 2.50000 Z: 38.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -12: X=0.24330000 Y=0.44290000 Z=0.45660000 MULT= 4 ISPLIT= 8 -12: X=0.25670000 Y=0.55710000 Z=0.95660000 -12: X=0.74330000 Y=0.05710000 Z=0.54340000 -12: X=0.75670000 Y=0.94290000 Z=0.04340000 Sr NPT= 781 R0=.000010000 RMT= 2.50000 Z: 38.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -13: X=0.29160000 Y=0.14670000 Z=0.68340000 MULT= 4 ISPLIT= 8 -13: X=0.20840000 Y=0.85330000 Z=0.18340000 -13: X=0.79160000 Y=0.35330000 Z=0.31660000 -13: X=0.70840000 Y=0.64670000 Z=0.81660000 S NPT= 781 R0=.000100000 RMT= 1.96 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -14: X=0.25020000 Y=0.34480000 Z=0.30670000 MULT= 4 ISPLIT= 8 -14: X=0.24980000 Y=0.65520000 Z=0.80670000 -14: X=0.75020000 Y=0.15520000 Z=0.69330000 -14: X=0.74980000 Y=0.84480000 Z=0.19330000 S NPT= 781 R0=.000100000 RMT= 1.96 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -15: X=0.00110000 Y=0.15400000 Z=0.27930000 MULT= 4 ISPLIT= 8 -15: X=0.49890000 Y=0.84600000 Z=0.77930000 -15: X=0.50110000 Y=0.34600000 Z=0.72070000 -15: X=0.99890000 Y=0.65400000 Z=0.22070000 S NPT= 781 R0=.000100000 RMT= 1.96 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -16: X=0.50010000 Y=0.15030000 Z=0.28100000 MULT= 4 ISPLIT= 8 -16: X=0.99990000 Y=0.84970000 Z=0.78100000 -16: X=0.00010000 Y=0.34970000 Z=0.71900000 -16: X=0.49990000 Y=0.65030000 Z=0.21900000 S NPT= 781 R0=.000100000 RMT= 1.96 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -17: X=0.28610000 Y=0.23160000 Z=0.15670000 MULT= 4 ISPLIT= 8 -17: X=0.21390000 Y=0.76840000 Z=0.65670000 -17: X=0.78610000 Y=0.26840000 Z=0.84330000 -17: X=0.71390000 Y=0.73160000 Z=0.34330000 S NPT= 781 R0=.000100000 RMT= 1.96 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -18: X=0.50160000 Y=0.02940000 Z=0.11920000 MULT= 4 ISPLIT= 8 -18: X=0.99840000 Y=0.97060000 Z=0.61920000 -18: X=0.00160000 Y=0.47060000 Z=0.88080000 -18: X=0.49840000 Y=0.52940000 Z=0.38080000 S NPT= 781 R0=.000100000 RMT= 1.96 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -19: X=0.72850000 Y=0.22880000 Z=0.14890000 MULT= 4 ISPLIT= 8 -19: X=0.77150000 Y=0.77120000 Z=0.64890000 -19: X=0.22850000 Y=0.27120000 Z=0.85110000 -19: X=0.27150000 Y=0.72880000 Z=0.35110000 S NPT= 781 R0=.000100000 RMT= 1.96 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -20: X=0.27630000 Y=0.37230000 Z=0.00480000 MULT= 4 ISPLIT= 8 -20: X=0.22370000 Y=0.62770000 Z=0.50480000 -20: X=0.77630000 Y=0.12770000 Z=0.99520000 -20: X=0.72370000 Y=0.87230000 Z=0.49520000 S NPT= 781 R0=.000100000 RMT= 1.96 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -21: X=0.00360000 Y=0.03840000 Z=0.11690000 MULT= 4 ISPLIT= 8 -21: X=0.49640000 Y=0.96160000 Z=0.61690000 -21: X=0.50360000 Y=0.46160000 Z=0.88310000 -21: X=0.99640000 Y=0.53840000 Z=0.38310000 S NPT= 781 R0=.000100000 RMT= 1.96 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -22: X=0.72180000 Y=0.37610000 Z=0.01010000 MULT= 4 ISPLIT= 8 -22: X=0.77820000 Y=0.62390000 Z=0.51010000 -22: X=0.22180000 Y=0.12390000 Z=0.98990000 -22: X=0.27820000 Y=0.87610000 Z=0.48990000 S NPT= 781 R0=.000100000 RMT= 1.96 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -23: X=0.49300000 Y=0.06800000 Z=0.44600000 MULT= 4 ISPLIT= 8 -23: X=0.00700000 Y=0.93200000 Z=0.94600000 -23: X=0.99300000 Y=0.43200000 Z=0.55400000 -23: X=0.50700000 Y=0.56800000 Z=0.05400000 S NPT= 781 R0=.000100000 RMT= 1.96 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -24: X=0.26760000 Y=0.02720000 Z=0.83630000 MULT= 4 ISPLIT= 8 -24: X=0.23240000 Y=0.97280000 Z=0.33630000 -24: X=0.76760000 Y=0.47280000 Z=0.16370000 -24: X=0.73240000 Y=0.52720000 Z=0.66370000 S NPT= 781 R0=.000100000 RMT= 1.96 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -25: X=0.00810000 Y=0.56230000 Z=0.05110000 MULT= 4 ISPLIT= 8 -25: X=0.49190000 Y=0.43770000 Z=0.55110000 -25: X=0.50810000 Y=0.93770000 Z=0.94890000 -25: X=0.99190000 Y=0.06230000 Z=0.44890000 S NPT= 781 R0=.000100000 RMT= 1.96 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -26: X=0.23810000 Y=0.47650000 Z=0.16980000 MULT= 4 ISPLIT= 8 -26: X=0.26190000 Y=0.52350000 Z=0.66980000 -26: X=0.73810000 Y=0.02350000 Z=0.83020000 -26: X=0.76190000 Y=0.97650000 Z=0.33020000 S NPT= 781 R0=.000100000 RMT= 1.96 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -27: X=0.49910000 Y=0.29590000 Z=0.42850000 MULT= 4 ISPLIT= 8 -27: X=0.00090000 Y=0.70410000 Z=0.92850000 -27: X=0.99910000 Y=0.20410000 Z=0.57150000 -27: X=0.50090000 Y=0.79590000 Z=0.07150000 S NPT= 781 R0=.000100000 RMT= 1.96 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -28: X=0.13980000 Y=0.24880000 Z=0.50190000 MULT= 4 ISPLIT= 8 -28: X=0.36020000 Y=0.75120000 Z=0.00190000 -28: X=0.63980000 Y=0.25120000 Z=0.49810000 -28: X=0.86020000 Y=0.74880000 Z=0.99810000 S NPT= 781 R0=.000100000 RMT= 1.96 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -29: X=0.00480000 Y=0.29380000 Z=0.43090000 MULT= 4 ISPLIT= 8 -29: X=0.49520000 Y=0.70620000 Z=0.93090000 -29: X=0.50480000 Y=0.20620000 Z=0.56910000 -29: X=0.99520000 Y=0.79380000 Z=0.06910000 S NPT= 781 R0=.000100000 RMT= 1.96 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000