P LATTICE,NONEQUIV.ATOMS 3 59 Pmmn MODE OF CALC=RELA unit=bohr 8.424399 12.689511 11.848583 90.000000 90.000000 90.000000 ATOM -1: X=0.25000000 Y=0.75000000 Z=0.33820000 MULT= 2 ISPLIT= 8 -1: X=0.75000000 Y=0.25000000 Z=0.66180000 As NPT= 781 R0=.000050000 RMT= 2.50000 Z: 33.00000 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=0.10160000 MULT= 2 ISPLIT= 8 -2: X=0.75000000 Y=0.75000000 Z=0.89840000 K NPT= 781 R0=.000050000 RMT= 2.50000 Z: 19.00000 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=0.05790000 Z=0.60180000 MULT= 4 ISPLIT= 8 -3: X=0.75000000 Y=0.94210000 Z=0.39820000 -3: X=0.75000000 Y=0.55790000 Z=0.39820000 -3: X=0.25000000 Y=0.44210000 Z=0.60180000 Li NPT= 781 R0=.000100000 RMT= 2.08 Z: 3.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000