P LATTICE,NONEQUIV.ATOMS 3 14 P21/n MODE OF CALC=RELA unit=bohr 16.964072 15.227791 8.443296 90.000000 90.000000123.035000 ATOM -1: X=0.14781000 Y=0.01880000 Z=0.15070000 MULT= 4 ISPLIT= 8 -1: X=0.85219000 Y=0.98120000 Z=0.84930000 -1: X=0.35219000 Y=0.48120000 Z=0.65070000 -1: X=0.64781000 Y=0.51880000 Z=0.34930000 Ag NPT= 781 R0=.000010000 RMT= 2.47 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=0.16296000 Y=0.66730000 Z=0.16170000 MULT= 4 ISPLIT= 8 -2: X=0.83704000 Y=0.33270000 Z=0.83830000 -2: X=0.33704000 Y=0.83270000 Z=0.66170000 -2: X=0.66296000 Y=0.16730000 Z=0.33830000 Ag NPT= 781 R0=.000010000 RMT= 2.47 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 -3: X=0.02932000 Y=0.27179000 Z=0.34160000 MULT= 4 ISPLIT= 8 -3: X=0.97068000 Y=0.72821000 Z=0.65840000 -3: X=0.47068000 Y=0.22821000 Z=0.84160000 -3: X=0.52932000 Y=0.77179000 Z=0.15840000 Te NPT= 781 R0=.000010000 RMT= 2.50000 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000