P LATTICE,NONEQUIV.ATOMS 14 19 P212121 MODE OF CALC=RELA unit=bohr 14.992142 24.063017 35.033066 90.000000 90.000000 90.000000 ATOM -1: X=0.02550000 Y=0.12190000 Z=0.26980000 MULT= 4 ISPLIT= 8 -1: X=0.47450000 Y=0.87810000 Z=0.76980000 -1: X=0.52550000 Y=0.37810000 Z=0.73020000 -1: X=0.97450000 Y=0.62190000 Z=0.23020000 Se NPT= 781 R0=.000050000 RMT= 2.25 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.48720000 Y=0.10490000 Z=0.26187000 MULT= 4 ISPLIT= 8 -2: X=0.01280000 Y=0.89510000 Z=0.76187000 -2: X=0.98720000 Y=0.39510000 Z=0.73813000 -2: X=0.51280000 Y=0.60490000 Z=0.23813000 Se NPT= 781 R0=.000050000 RMT= 2.25 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.23330000 Y=0.37083000 Z=0.34132000 MULT= 4 ISPLIT= 8 -3: X=0.26670000 Y=0.62917000 Z=0.84132000 -3: X=0.73330000 Y=0.12917000 Z=0.65868000 -3: X=0.76670000 Y=0.87083000 Z=0.15868000 Se NPT= 781 R0=.000050000 RMT= 2.25 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.23750000 Y=0.13870000 Z=0.64839000 MULT= 4 ISPLIT= 8 -4: X=0.26250000 Y=0.86130000 Z=0.14839000 -4: X=0.73750000 Y=0.36130000 Z=0.35161000 -4: X=0.76250000 Y=0.63870000 Z=0.85161000 Se NPT= 781 R0=.000050000 RMT= 2.25 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.03440000 Y=0.13020000 Z=0.04011000 MULT= 4 ISPLIT= 8 -5: X=0.46560000 Y=0.86980000 Z=0.54011000 -5: X=0.53440000 Y=0.36980000 Z=0.95989000 -5: X=0.96560000 Y=0.63020000 Z=0.45989000 Se NPT= 781 R0=.000050000 RMT= 2.25 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.49310000 Y=0.11497000 Z=0.05013000 MULT= 4 ISPLIT= 8 -6: X=0.00690000 Y=0.88503000 Z=0.55013000 -6: X=0.99310000 Y=0.38503000 Z=0.94987000 -6: X=0.50690000 Y=0.61497000 Z=0.44987000 Se NPT= 781 R0=.000050000 RMT= 2.25 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.26430000 Y=0.62174000 Z=0.04845000 MULT= 4 ISPLIT= 8 -7: X=0.23570000 Y=0.37826000 Z=0.54845000 -7: X=0.76430000 Y=0.87826000 Z=0.95155000 -7: X=0.73570000 Y=0.12174000 Z=0.45155000 Se NPT= 781 R0=.000050000 RMT= 2.25 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.24100000 Y=0.35771000 Z=0.14414000 MULT= 4 ISPLIT= 8 -8: X=0.25900000 Y=0.64229000 Z=0.64414000 -8: X=0.74100000 Y=0.14229000 Z=0.85586000 -8: X=0.75900000 Y=0.85771000 Z=0.35586000 Se NPT= 781 R0=.000050000 RMT= 2.25 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.02085000 Y=0.00277000 Z=0.15320000 MULT= 4 ISPLIT= 8 -9: X=0.47915000 Y=0.99723000 Z=0.65320000 -9: X=0.52085000 Y=0.49723000 Z=0.84680000 -9: X=0.97915000 Y=0.50277000 Z=0.34680000 Cd NPT= 781 R0=.000010000 RMT= 2.50000 Z: 48.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.48998000 Y=0.47965000 Z=0.34711000 MULT= 4 ISPLIT= 8 -10: X=0.01002000 Y=0.52035000 Z=0.84711000 -10: X=0.98998000 Y=0.02035000 Z=0.65289000 -10: X=0.51002000 Y=0.97965000 Z=0.15289000 Sn NPT= 781 R0=.000010000 RMT= 2.37 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 -11: X=0.26640000 Y=0.42704000 Z=0.01527000 MULT= 4 ISPLIT= 8 -11: X=0.23360000 Y=0.57296000 Z=0.51527000 -11: X=0.76640000 Y=0.07296000 Z=0.98473000 -11: X=0.73360000 Y=0.92704000 Z=0.48473000 Sn NPT= 781 R0=.000010000 RMT= 2.37 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 -12: X=0.23730000 Y=0.55320000 Z=0.17826000 MULT= 4 ISPLIT= 8 -12: X=0.26270000 Y=0.44680000 Z=0.67826000 -12: X=0.73730000 Y=0.94680000 Z=0.82174000 -12: X=0.76270000 Y=0.05320000 Z=0.32174000 Sn NPT= 781 R0=.000010000 RMT= 2.37 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 -13: X=0.24980000 Y=0.12644000 Z=0.44885000 MULT= 4 ISPLIT= 8 -13: X=0.25020000 Y=0.87356000 Z=0.94885000 -13: X=0.74980000 Y=0.37356000 Z=0.55115000 -13: X=0.75020000 Y=0.62644000 Z=0.05115000 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 -14: X=0.75520000 Y=0.31683000 Z=0.15710000 MULT= 4 ISPLIT= 8 -14: X=0.74480000 Y=0.68317000 Z=0.65710000 -14: X=0.25520000 Y=0.18317000 Z=0.84290000 -14: X=0.24480000 Y=0.81683000 Z=0.34290000 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