P LATTICE,NONEQUIV.ATOMS 2 61 Pbca MODE OF CALC=RELA unit=bohr 9.586581 10.448296 10.984978 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 4 ISPLIT= 8 -1: X=0.50000000 Y=0.00000000 Z=0.50000000 -1: X=0.50000000 Y=0.50000000 Z=0.00000000 -1: X=0.00000000 Y=0.50000000 Z=0.50000000 Ag NPT= 781 R0=.000010000 RMT= 2.04 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=0.18470000 Y=0.30590000 Z=0.12920000 MULT= 8 ISPLIT= 8 -2: X=0.81530000 Y=0.69410000 Z=0.87080000 -2: X=0.68470000 Y=0.30590000 Z=0.37080000 -2: X=0.31530000 Y=0.69410000 Z=0.62920000 -2: X=0.31530000 Y=0.80590000 Z=0.12920000 -2: X=0.68470000 Y=0.19410000 Z=0.87080000 -2: X=0.81530000 Y=0.80590000 Z=0.37080000 -2: X=0.18470000 Y=0.19410000 Z=0.62920000 F NPT= 781 R0=.000100000 RMT= 1.84 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000