P LATTICE,NONEQUIV.ATOMS 4 59 Pmmn MODE OF CALC=RELA unit=bohr 6.763330 10.916948 10.973640 90.000000 90.000000 90.000000 ATOM -1: X=0.25000000 Y=0.75000000 Z=0.00120000 MULT= 2 ISPLIT= 8 -1: X=0.75000000 Y=0.25000000 Z=0.99880000 Ag NPT= 781 R0=.000010000 RMT= 2.18 Z: 47.00000 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=0.25000000 Z=0.41110000 MULT= 2 ISPLIT= 8 -2: X=0.75000000 Y=0.75000000 Z=0.58890000 N NPT= 781 R0=.000100000 RMT= 1.08 Z: 7.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.25000000 Y=0.25000000 Z=0.61430000 MULT= 2 ISPLIT= 8 -3: X=0.75000000 Y=0.75000000 Z=0.38570000 C NPT= 781 R0=.000100000 RMT= 1.08 Z: 6.00000 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=0.20790000 MULT= 2 ISPLIT= 8 -4: X=0.75000000 Y=0.75000000 Z=0.79210000 O NPT= 781 R0=.000100000 RMT= 1.14 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000