P LATTICE,NONEQUIV.ATOMS 3 62 Pnma MODE OF CALC=RELA unit=bohr 15.236862 9.102811 16.348021 90.000000 90.000000 90.000000 ATOM -1: X=0.01330000 Y=0.25000000 Z=0.68470000 MULT= 4 ISPLIT= 8 -1: X=0.98670000 Y=0.75000000 Z=0.31530000 -1: X=0.51330000 Y=0.25000000 Z=0.81530000 -1: X=0.48670000 Y=0.75000000 Z=0.18470000 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 -2: X=0.14700000 Y=0.25000000 Z=0.07570000 MULT= 4 ISPLIT= 8 -2: X=0.85300000 Y=0.75000000 Z=0.92430000 -2: X=0.64700000 Y=0.25000000 Z=0.42430000 -2: X=0.35300000 Y=0.75000000 Z=0.57570000 Na NPT= 781 R0=.000100000 RMT= 2.50000 Z: 11.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.27860000 Y=0.25000000 Z=0.39560000 MULT= 4 ISPLIT= 8 -3: X=0.72140000 Y=0.75000000 Z=0.60440000 -3: X=0.77860000 Y=0.25000000 Z=0.10440000 -3: X=0.22140000 Y=0.75000000 Z=0.89560000 Se NPT= 781 R0=.000050000 RMT= 2.50000 Z: 34.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000