P LATTICE,NONEQUIV.ATOMS 3 54 Pcca MODE OF CALC=RELA unit=bohr 11.480842 12.622615 11.570037 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.61313000 Z=0.25000000 MULT= 4 ISPLIT= 8 -1: X=0.00000000 Y=0.38687000 Z=0.75000000 -1: X=0.50000000 Y=0.61313000 Z=0.75000000 -1: X=0.50000000 Y=0.38687000 Z=0.25000000 Ag NPT= 781 R0=.000010000 RMT= 2.45 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=0.00000000 Y=0.13240000 Z=0.25000000 MULT= 4 ISPLIT= 8 -2: X=0.00000000 Y=0.86760000 Z=0.75000000 -2: X=0.50000000 Y=0.13240000 Z=0.75000000 -2: X=0.50000000 Y=0.86760000 Z=0.25000000 Cl NPT= 781 R0=.000100000 RMT= 1.48 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=0.14910000 Y=0.27260000 Z=0.10560000 MULT= 8 ISPLIT= 8 -3: X=0.85090000 Y=0.72740000 Z=0.89440000 -3: X=0.64910000 Y=0.27260000 Z=0.89440000 -3: X=0.35090000 Y=0.72740000 Z=0.10560000 -3: X=0.35090000 Y=0.27260000 Z=0.60560000 -3: X=0.64910000 Y=0.72740000 Z=0.39440000 -3: X=0.85090000 Y=0.27260000 Z=0.39440000 -3: X=0.14910000 Y=0.72740000 Z=0.60560000 O NPT= 781 R0=.000100000 RMT= 1.48 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000