P LATTICE,NONEQUIV.ATOMS 2 62 Pnma MODE OF CALC=RELA unit=bohr 9.011537 5.697524 9.906511 90.000000 90.000000 90.000000 ATOM -1: X=0.16050000 Y=0.25000000 Z=0.58630000 MULT= 4 ISPLIT= 8 -1: X=0.83950000 Y=0.75000000 Z=0.41370000 -1: X=0.66050000 Y=0.25000000 Z=0.91370000 -1: X=0.33950000 Y=0.75000000 Z=0.08630000 Na NPT= 781 R0=.000100000 RMT= 1.99 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 -2: X=0.01650000 Y=0.25000000 Z=0.17810000 MULT= 4 ISPLIT= 8 -2: X=0.98350000 Y=0.75000000 Z=0.82190000 -2: X=0.51650000 Y=0.25000000 Z=0.32190000 -2: X=0.48350000 Y=0.75000000 Z=0.67810000 Na NPT= 781 R0=.000100000 RMT= 1.99 Z: 11.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000