P LATTICE,NONEQUIV.ATOMS 6 62 Pnma MODE OF CALC=RELA unit=bohr 17.394929 8.470130 33.776587 90.000000 90.000000 90.000000 ATOM -1: X=0.12127000 Y=0.25000000 Z=0.36893000 MULT= 4 ISPLIT= 8 -1: X=0.87873000 Y=0.75000000 Z=0.63107000 -1: X=0.62127000 Y=0.25000000 Z=0.13107000 -1: X=0.37873000 Y=0.75000000 Z=0.86893000 Ag NPT= 781 R0=.000010000 RMT= 2.50000 Z: 47.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.07860000 Y=0.25000000 Z=0.78720000 MULT= 4 ISPLIT= 8 -2: X=0.92140000 Y=0.75000000 Z=0.21280000 -2: X=0.57860000 Y=0.25000000 Z=0.71280000 -2: X=0.42140000 Y=0.75000000 Z=0.28720000 Rb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 37.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.23905000 Y=0.25000000 Z=0.04384000 MULT= 4 ISPLIT= 8 -3: X=0.76095000 Y=0.75000000 Z=0.95616000 -3: X=0.73905000 Y=0.25000000 Z=0.45616000 -3: X=0.26095000 Y=0.75000000 Z=0.54384000 Rb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 37.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.37840000 Y=0.25000000 Z=0.42730000 MULT= 4 ISPLIT= 8 -4: X=0.62160000 Y=0.75000000 Z=0.57270000 -4: X=0.87840000 Y=0.25000000 Z=0.07270000 -4: X=0.12160000 Y=0.75000000 Z=0.92730000 Cl NPT= 781 R0=.000100000 RMT= 2.25 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 -5: X=0.18470000 Y=0.25000000 Z=0.22710000 MULT= 4 ISPLIT= 8 -5: X=0.81530000 Y=0.75000000 Z=0.77290000 -5: X=0.68470000 Y=0.25000000 Z=0.27290000 -5: X=0.31530000 Y=0.75000000 Z=0.72710000 Cl NPT= 781 R0=.000100000 RMT= 2.25 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 -6: X=0.00660000 Y=0.25000000 Z=0.59740000 MULT= 4 ISPLIT= 8 -6: X=0.99340000 Y=0.75000000 Z=0.40260000 -6: X=0.50660000 Y=0.25000000 Z=0.90260000 -6: X=0.49340000 Y=0.75000000 Z=0.09740000 Cl NPT= 781 R0=.000100000 RMT= 2.25 Z: 17.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000