P LATTICE,NONEQUIV.ATOMS 3 62 Pnma MODE OF CALC=RELA unit=bohr 13.946179 13.360364 10.582466 90.000000 90.000000 90.000000 ATOM -1: X=0.17700000 Y=0.05300000 Z=0.08800000 MULT= 8 ISPLIT= 8 -1: X=0.82300000 Y=0.94700000 Z=0.91200000 -1: X=0.67700000 Y=0.05300000 Z=0.41200000 -1: X=0.32300000 Y=0.94700000 Z=0.58800000 -1: X=0.32300000 Y=0.55300000 Z=0.58800000 -1: X=0.67700000 Y=0.44700000 Z=0.41200000 -1: X=0.82300000 Y=0.55300000 Z=0.91200000 -1: X=0.17700000 Y=0.44700000 Z=0.08800000 Pd NPT= 781 R0=.000010000 RMT= 2.41 Z: 46.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.03300000 Y=0.25000000 Z=0.65000000 MULT= 4 ISPLIT= 8 -2: X=0.96700000 Y=0.75000000 Z=0.35000000 -2: X=0.53300000 Y=0.25000000 Z=0.85000000 -2: X=0.46700000 Y=0.75000000 Z=0.15000000 Y NPT= 781 R0=.000010000 RMT= 2.50000 Z: 39.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.37900000 Y=0.25000000 Z=0.34800000 MULT= 4 ISPLIT= 8 -3: X=0.62100000 Y=0.75000000 Z=0.65200000 -3: X=0.87900000 Y=0.25000000 Z=0.15200000 -3: X=0.12100000 Y=0.75000000 Z=0.84800000 Ga NPT= 781 R0=.000050000 RMT= 2.30 Z: 31.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000