P LATTICE,NONEQUIV.ATOMS 4 59 Pmmn MODE OF CALC=RELA unit=bohr 13.346191 14.367399 11.778096 90.000000 90.000000 90.000000 ATOM -1: X=0.25000000 Y=0.25000000 Z=0.32585000 MULT= 2 ISPLIT= 8 -1: X=0.75000000 Y=0.75000000 Z=0.67415000 As NPT= 781 R0=.000050000 RMT= 2.08 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=0.50743000 Y=0.25000000 Z=0.15130000 MULT= 4 ISPLIT= 8 -2: X=0.49257000 Y=0.75000000 Z=0.84870000 -2: X=0.00743000 Y=0.75000000 Z=0.84870000 -2: X=0.99257000 Y=0.25000000 Z=0.15130000 Cl NPT= 781 R0=.000100000 RMT= 1.88 Z: 17.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.25000000 Y=0.25000000 Z=0.66377000 MULT= 2 ISPLIT= 8 -3: X=0.75000000 Y=0.75000000 Z=0.33623000 Cl NPT= 781 R0=.000100000 RMT= 1.88 Z: 17.00000 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=0.54023000 Z=0.32646000 MULT= 4 ISPLIT= 8 -4: X=0.75000000 Y=0.45977000 Z=0.67354000 -4: X=0.75000000 Y=0.04023000 Z=0.67354000 -4: X=0.25000000 Y=0.95977000 Z=0.32646000 Cl NPT= 781 R0=.000100000 RMT= 1.88 Z: 17.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000