P LATTICE,NONEQUIV.ATOMS 3 62 Pnma MODE OF CALC=RELA unit=bohr 14.126837 8.763605 16.421720 90.000000 90.000000 90.000000 ATOM -1: X=0.00050000 Y=0.25000000 Z=0.67720000 MULT= 4 ISPLIT= 8 -1: X=0.99950000 Y=0.75000000 Z=0.32280000 -1: X=0.50050000 Y=0.25000000 Z=0.82280000 -1: X=0.49950000 Y=0.75000000 Z=0.17720000 Tl NPT= 781 R0=.000005000 RMT= 2.50000 Z: 81.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.17060000 Y=0.25000000 Z=0.08220000 MULT= 4 ISPLIT= 8 -2: X=0.82940000 Y=0.75000000 Z=0.91780000 -2: X=0.67060000 Y=0.25000000 Z=0.41780000 -2: X=0.32940000 Y=0.75000000 Z=0.58220000 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 -3: X=0.31790000 Y=0.25000000 Z=0.39520000 MULT= 4 ISPLIT= 8 -3: X=0.68210000 Y=0.75000000 Z=0.60480000 -3: X=0.81790000 Y=0.25000000 Z=0.10480000 -3: X=0.18210000 Y=0.75000000 Z=0.89520000 Se NPT= 781 R0=.000050000 RMT= 2.42 Z: 34.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000