P LATTICE,NONEQUIV.ATOMS 9 62 Pnma MODE OF CALC=RELA unit=bohr 35.500395 19.736678 14.579237 90.000000 90.000000 90.000000 ATOM -1: X=0.44879000 Y=0.25000000 Z=0.06406000 MULT= 4 ISPLIT= 8 -1: X=0.55121000 Y=0.75000000 Z=0.93594000 -1: X=0.94879000 Y=0.25000000 Z=0.43594000 -1: X=0.05121000 Y=0.75000000 Z=0.56406000 Tl NPT= 781 R0=.000005000 RMT= 2.50000 Z: 81.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.32987000 Y=0.25000000 Z=0.39396000 MULT= 4 ISPLIT= 8 -2: X=0.67013000 Y=0.75000000 Z=0.60604000 -2: X=0.82987000 Y=0.25000000 Z=0.10604000 -2: X=0.17013000 Y=0.75000000 Z=0.89396000 Nb NPT= 781 R0=.000010000 RMT= 2.30 Z: 41.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.33009000 Y=0.25000000 Z=0.71130000 MULT= 4 ISPLIT= 8 -3: X=0.66991000 Y=0.75000000 Z=0.28870000 -3: X=0.83009000 Y=0.25000000 Z=0.78870000 -3: X=0.16991000 Y=0.75000000 Z=0.21130000 As NPT= 781 R0=.000050000 RMT= 2.30 Z: 33.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.20454000 Y=0.25000000 Z=0.29174000 MULT= 4 ISPLIT= 8 -4: X=0.79546000 Y=0.75000000 Z=0.70826000 -4: X=0.70454000 Y=0.25000000 Z=0.20826000 -4: X=0.29546000 Y=0.75000000 Z=0.79174000 As NPT= 781 R0=.000050000 RMT= 2.30 Z: 33.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -5: X=0.39804000 Y=0.05538000 Z=0.28573000 MULT= 8 ISPLIT= 8 -5: X=0.60196000 Y=0.94462000 Z=0.71427000 -5: X=0.89804000 Y=0.05538000 Z=0.21427000 -5: X=0.10196000 Y=0.94462000 Z=0.78573000 -5: X=0.10196000 Y=0.55538000 Z=0.78573000 -5: X=0.89804000 Y=0.44462000 Z=0.21427000 -5: X=0.60196000 Y=0.55538000 Z=0.71427000 -5: X=0.39804000 Y=0.44462000 Z=0.28573000 As NPT= 781 R0=.000050000 RMT= 2.30 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=0.50470000 Y=0.25000000 Z=0.55880000 MULT= 4 ISPLIT= 8 -6: X=0.49530000 Y=0.75000000 Z=0.44120000 -6: X=0.00470000 Y=0.25000000 Z=0.94120000 -6: X=0.99530000 Y=0.75000000 Z=0.05880000 K NPT= 781 R0=.000050000 RMT= 2.50000 Z: 19.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -7: X=0.25724000 Y=0.04516000 Z=0.00470000 MULT= 8 ISPLIT= 8 -7: X=0.74276000 Y=0.95484000 Z=0.99530000 -7: X=0.75724000 Y=0.04516000 Z=0.49530000 -7: X=0.24276000 Y=0.95484000 Z=0.50470000 -7: X=0.24276000 Y=0.54516000 Z=0.50470000 -7: X=0.75724000 Y=0.45484000 Z=0.49530000 -7: X=0.74276000 Y=0.54516000 Z=0.99530000 -7: X=0.25724000 Y=0.45484000 Z=0.00470000 K NPT= 781 R0=.000050000 RMT= 2.50000 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 -8: X=0.07827000 Y=0.01810000 Z=0.28270000 MULT= 8 ISPLIT= 8 -8: X=0.92173000 Y=0.98190000 Z=0.71730000 -8: X=0.57827000 Y=0.01810000 Z=0.21730000 -8: X=0.42173000 Y=0.98190000 Z=0.78270000 -8: X=0.42173000 Y=0.51810000 Z=0.78270000 -8: X=0.57827000 Y=0.48190000 Z=0.21730000 -8: X=0.92173000 Y=0.51810000 Z=0.71730000 -8: X=0.07827000 Y=0.48190000 Z=0.28270000 K NPT= 781 R0=.000050000 RMT= 2.50000 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 -9: X=0.15080000 Y=0.25000000 Z=0.68080000 MULT= 4 ISPLIT= 8 -9: X=0.84920000 Y=0.75000000 Z=0.31920000 -9: X=0.65080000 Y=0.25000000 Z=0.81920000 -9: X=0.34920000 Y=0.75000000 Z=0.18080000 K NPT= 781 R0=.000050000 RMT= 2.50000 Z: 19.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000