P LATTICE,NONEQUIV.ATOMS 5 59 Pmmn MODE OF CALC=RELA unit=bohr 10.954175 11.835922 10.584167 90.000000 90.000000 90.000000 ATOM -1: X=0.25000000 Y=0.75000000 Z=0.36940000 MULT= 2 ISPLIT= 8 -1: X=0.75000000 Y=0.25000000 Z=0.63060000 Cs NPT= 781 R0=.000010000 RMT= 2.50000 Z: 55.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.25000000 Y=0.01800000 Z=0.85810000 MULT= 4 ISPLIT= 8 -2: X=0.75000000 Y=0.98200000 Z=0.14190000 -2: X=0.75000000 Y=0.51800000 Z=0.14190000 -2: X=0.25000000 Y=0.48200000 Z=0.85810000 Na NPT= 781 R0=.000100000 RMT= 2.21 Z: 11.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -3: X=0.25000000 Y=0.25000000 Z=0.28170000 MULT= 2 ISPLIT= 8 -3: X=0.75000000 Y=0.75000000 Z=0.71830000 B NPT= 781 R0=.000100000 RMT= 1.20 Z: 5.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.25000000 Y=0.25000000 Z=0.52790000 MULT= 2 ISPLIT= 8 -4: X=0.75000000 Y=0.75000000 Z=0.47210000 O NPT= 781 R0=.000100000 RMT= 1.39 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.04440000 Y=0.25000000 Z=0.15120000 MULT= 4 ISPLIT= 8 -5: X=0.95560000 Y=0.75000000 Z=0.84880000 -5: X=0.54440000 Y=0.75000000 Z=0.84880000 -5: X=0.45560000 Y=0.25000000 Z=0.15120000 O NPT= 781 R0=.000100000 RMT= 1.39 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000