P LATTICE,NONEQUIV.ATOMS 6 62 Pnma MODE OF CALC=RELA unit=bohr 12.090468 20.191724 24.502189 90.000000 90.000000 90.000000 ATOM -1: X=0.34109000 Y=0.25000000 Z=0.45161000 MULT= 4 ISPLIT= 8 -1: X=0.65891000 Y=0.75000000 Z=0.54839000 -1: X=0.84109000 Y=0.25000000 Z=0.04839000 -1: X=0.15891000 Y=0.75000000 Z=0.95161000 Ta NPT= 781 R0=.000005000 RMT= 1.90 Z: 73.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.26290000 Y=0.25000000 Z=0.63657000 MULT= 4 ISPLIT= 8 -2: X=0.73710000 Y=0.75000000 Z=0.36343000 -2: X=0.76290000 Y=0.25000000 Z=0.86343000 -2: X=0.23710000 Y=0.75000000 Z=0.13657000 As NPT= 781 R0=.000050000 RMT= 2.24 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 -3: X=0.26880000 Y=0.25000000 Z=0.87166000 MULT= 4 ISPLIT= 8 -3: X=0.73120000 Y=0.75000000 Z=0.12834000 -3: X=0.76880000 Y=0.25000000 Z=0.62834000 -3: X=0.23120000 Y=0.75000000 Z=0.37166000 Sr NPT= 781 R0=.000010000 RMT= 2.35 Z: 38.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.24600000 Y=0.04365000 Z=0.12834000 MULT= 8 ISPLIT= 8 -4: X=0.75400000 Y=0.95635000 Z=0.87166000 -4: X=0.74600000 Y=0.04365000 Z=0.37166000 -4: X=0.25400000 Y=0.95635000 Z=0.62834000 -4: X=0.25400000 Y=0.54365000 Z=0.62834000 -4: X=0.74600000 Y=0.45635000 Z=0.37166000 -4: X=0.75400000 Y=0.54365000 Z=0.87166000 -4: X=0.24600000 Y=0.45635000 Z=0.12834000 Sr NPT= 781 R0=.000010000 RMT= 2.35 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 -5: X=0.23640000 Y=0.04833000 Z=0.37653000 MULT= 8 ISPLIT= 8 -5: X=0.76360000 Y=0.95167000 Z=0.62347000 -5: X=0.73640000 Y=0.04833000 Z=0.12347000 -5: X=0.26360000 Y=0.95167000 Z=0.87653000 -5: X=0.26360000 Y=0.54833000 Z=0.87653000 -5: X=0.73640000 Y=0.45167000 Z=0.12347000 -5: X=0.76360000 Y=0.54833000 Z=0.62347000 -5: X=0.23640000 Y=0.45167000 Z=0.37653000 As NPT= 781 R0=.000050000 RMT= 2.24 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=0.13500000 Y=0.25000000 Z=0.05610000 MULT= 4 ISPLIT= 8 -6: X=0.86500000 Y=0.75000000 Z=0.94390000 -6: X=0.63500000 Y=0.25000000 Z=0.44390000 -6: X=0.36500000 Y=0.75000000 Z=0.55610000 O NPT= 781 R0=.000100000 RMT= 1.64 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000