P LATTICE,NONEQUIV.ATOMS 5 62 Pnma MODE OF CALC=RELA unit=bohr 17.438393 6.619711 26.851119 90.000000 90.000000 90.000000 ATOM -1: X=0.47279000 Y=0.25000000 Z=0.67081000 MULT= 4 ISPLIT= 8 -1: X=0.52721000 Y=0.75000000 Z=0.32919000 -1: X=0.97279000 Y=0.25000000 Z=0.82919000 -1: X=0.02721000 Y=0.75000000 Z=0.17081000 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=0.16070000 Y=0.25000000 Z=0.43056000 MULT= 4 ISPLIT= 8 -2: X=0.83930000 Y=0.75000000 Z=0.56944000 -2: X=0.66070000 Y=0.25000000 Z=0.06944000 -2: X=0.33930000 Y=0.75000000 Z=0.93056000 Ta NPT= 781 R0=.000005000 RMT= 2.31 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 -3: X=0.18950000 Y=0.25000000 Z=0.00150000 MULT= 4 ISPLIT= 8 -3: X=0.81050000 Y=0.75000000 Z=0.99850000 -3: X=0.68950000 Y=0.25000000 Z=0.49850000 -3: X=0.31050000 Y=0.75000000 Z=0.50150000 S NPT= 781 R0=.000100000 RMT= 1.89 Z: 16.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.25460000 Y=0.25000000 Z=0.28540000 MULT= 4 ISPLIT= 8 -4: X=0.74540000 Y=0.75000000 Z=0.71460000 -4: X=0.75460000 Y=0.25000000 Z=0.21460000 -4: X=0.24540000 Y=0.75000000 Z=0.78540000 S NPT= 781 R0=.000100000 RMT= 1.89 Z: 16.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -5: X=0.02420000 Y=0.25000000 Z=0.60000000 MULT= 4 ISPLIT= 8 -5: X=0.97580000 Y=0.75000000 Z=0.40000000 -5: X=0.52420000 Y=0.25000000 Z=0.90000000 -5: X=0.47580000 Y=0.75000000 Z=0.10000000 S NPT= 781 R0=.000100000 RMT= 1.89 Z: 16.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000